DEPARTMENT OF CHEMICAL & BIOIMOLECULAR ENGINEERING NORTH CAROLINA STATE UNIVERSITY Running an ASPEN PLUS Simulation Broad Outline

Comments ASPEN Plus is designed for the simulation of steady-state processes. It is especially useful for the simulation of steady-state processes that are computationally laborious to analyze by hand calculations, such as processes involving recycle streams, non-ideal phase or chemical equilibria, adiabatic operations. It is ideally suited to provide answers on What If-type of questions on process design and optimization. There are two ways of running an ASPEN simulation: an old fashion way of using an input file which has to be created, or a new way of using the graphical user interface (GUI) based on an expert system technology (or artificial intelligence). This set of tutorial notes covers both methods, but to save your time, I recommend that you start directly with the GUI method and come back to the input-file method when you have the time to learn more of what goes on behind the GUI method. Tutorial notes on the GUI method begin on page 29. All ASPEN simulations have to be run through a server on the Virtual Computing Lab (VCL). A reservation can be made to get access to the VCL server by logging onto the VCL website (http://vcl.ncsu.edu/) and making the request. I. Introduction ASPEN simulation is performed by the ASPEN Simulation Engine interpreting an input file that contains a set of instructions defining and specifying the process flow scheme to be simulated. The input file can have any arbitrary name, file-id, but it must have the identifying .inp extension such that its filename is file-id inp. It may be composed manually using a text editor or it may be generated automatically using the ASPEN Graphical User Interface or GUI. The ASPEN Simulation Engine, GUI, and Documentation can be found as three separate links on the Novell Application Launcher after you log onto a Windows XP or Vista workstation. Experienced ASPEN users typically utilize the ASPEN GUI, which offers the convenience and advantages of the expert systems technology, including the avoidance of the need to compose the input file directly. For the beginners, it is necessary to learn the skill of reading, interpreting and composing an ASPEN input file, a skill that is essential to understanding ASPEN programs written by others as well as making one s own programs more easily understood by others. For this reason and for the fact that the structure and rules of ASPEN are best understood through the construction of the input files, we will spend some time learning a manual construction of the input file. ______________________________________________________________________________ P. K. Lim, Department of Chemical & Biomolecular Engineering, North Carolina State University, June 5, 2005 and revised on August 20, 2009. 1

II. Manual Construction of an ASPEN Input File (A) Text Editor to Use The ASPEN input file may be composed using either the built-in text editor of the Simulation Engine or an external text editor such as NAGf90 Plato or Notepad. In either case, the input file that is to be submitted to the Simulation Engine must be created and saved in the K drive, not in the default Temp directory of the C drive on the workstation you log on. To access the K drive, double click the My Computer icon on the desktop and look in one of the four network drive icons by moving the cursor over them to display the hidden drive letters. The identifying text on the K drive should read something like name on Pcid-afs (K:) where name is your name and id is the id of the EOS computer, e.g., lim on Pc02003rd-afs (K:). The Plato Editor can be selected and launched from the Novell Application Launcher menu while Notepad can be accessed by clicking Start and then going to Programs and then Accessories. If the input file is created using the built-in text editor of the Simulation Engine, it will be saved in a binary mode and can be accessed subsequently only by the built-in text editor for any editing and modification. On the other hand, if the input file is created using an external text editor, it can be opened and modified by another text editor, including the built-in editor of the Simulation Engine; however, it must be saved as an input file with the characteristic .inp extension--as opposed to a default Plato file in the case of the Plato Editor or a default text (.txt) file in the case of Notepad. To override the default Save setting of Plato Editor or Notepad, click the Save As option on the File pulldown menu to invoke the dialog window that has two dialog boxes. In the File name dialog box, type the file name and .inp extension. In the Save as type dialog box that is directly below, click the selection down-arrow to change the default setting from either All Plato Files (*.for*; .....) in the case of the Plato Editor or Text Documents (*.txt*) in the case of Notepad to All Files option in both cases. Then click the Save button. Avoid using WordPad, Word or WordPerfect as an editor to create the input file as their formats are not compatible with the format expected by ASPEN. Although a format conversion is possible, its success is by no means assured and it is prudent to avoid the potential difficulty. (B) Structure of the Input File and Basic Rules Governing its Construction An ASPEN input file has the generic structure shown in Table 1. It is composed of keywords arranged to give ASPEN paragraphs and sentences. Selected ASPEN keywords that are in routine use are defined and explained in Section II-C. For now it should be noted that an ASPEN paragraph can consist of a single statement or multiple statements, but in either case the first statement must be headed by a primary keyword (e.g., In-Units, Properties, Components, Flowsheet, Block, and Stream) that has to start in column one. Any other statements in the paragraph will start with secondary keywords (e.g., Param, Stoic, Conv, Define) and tertiary keywords (e.g., Temp, Pres, Mole-Flow, Mole-Frac). A tertiary keyword is designed for data entry and should be followed by an equal sign and data entry. A secondary keyword must be indented to the right of the primary keyword by at one least space and a tertiary keyword must, in turn, be indented to the right of the secondary keyword by at least one space. Thus, an 2

ASPEN paragraph consisting of multiple statements may easily be recognized by the hierarchal order of indentation of the succeeding statements within the paragraph. The ASPEN paragraphs may be arranged in any order but it is a good practice to arrange them in a logical order that is easy to follow. The statements headed by the primary keywords In-Units, Properties, Components, Flowsheet, Block, and Stream are mandatory in every ASPEN input file. The statements Table 1. The generic structure of an ASPEN input file. Title . . . . . . . . . . . . . . Description . . . . . . . . Properties Sysop__ In-Units ___ (Optional) (Optional) (Ex. Sysop0 or Ideal, Sysop3, etc.)

(Ex. In-Units SI or In-Units ENG or In-Units MET)

Out-Units ___ (Optional, used when the output units are to differ from the input units) Components componentid-1 alias-1 / . . . . . . / componentid-k alias-k Flowsheet Block blockid-1 In = streamid-1 streamid-2 Out = streamid-3 streamid-4 Block blockid-2 In = streamid-i streamid-j Out = streamid-m streamid-n . . . . . . . . . . . . . . . . . . . . (Each block must have at least one In stream & one Out stream.) Block blockid-1 aspen_model_1 Param . . . . . . . . . . . . .................... Block blockid0-2 aspen_model_2 Param . . . . . . . . . . . . Stream streamid-1 . . . . . . . . . . . . ............ .................... Stream streamid-k . . . . . . . . . . . . ............ Design-Spec ____ Define . . . . . . . . . . . . (Required whenever input information expected by ASPEN is part of the results to be determined by the 3

optional Fortran statement(s) Spec result to target Tol-Spec . . . . . Vary . . . . . . . . . . . . Limits l-limit u_limit

simulation--see later)

headed by Titles and Description are optional, but it is a good practice to include them as explanation and reminder. The Out-Units statement is seldom used. A Design-Spec paragraph is needed whenever an answer being sought in the simulation is an input data that ASPEN expects to compile--typically on an input stream or a block--before the start of the simulation. Thus, a Design-Spec paragraph is needed whenever a trial-and-error approach is called for in determining an unknown input data on either a feed stream or a block. Every input file must contain the same numbers of Block and Stream paragraphs as the numbers of unit operations and input (or feed) streams. Note that the Stream paragraph is intended ONLY for the specification of an input or feed stream that does NOT originate from any unit block in the process scheme; it should NEVER be used to specify any product stream that originates from a unit block in the process scheme. In ASPEN, ALL product streams are fixed automatically by the specifications on the unit blocks from which they emerge. Thus, specification of a product stream can only be achieved indirectly through the use of a Block paragraph that specifies the parent block of the product stream. A data entry in a sentence may be a number or a character string (as for example in a unit). The first character of a string must be alphanumeric. A character string must be enclosed in quotation marks if it contains a blank space or any of the special characters, ; / ( ) [ ] = & . Anything that follows a semicolon (;) is treated as a comment that will be displayed but not executed. The maximum length of an input line is 80 characters. To continue a sentence on more than one line, an ampersand (&) is placed at the end of the line to be continued and the continuation line must have a blank in column one. If the sentence to be continued onto the next line is a part of statements within quotations (as in a Description paragraph), the ampersand is not needed. Units can be specified along with the numerical entries that precede them, provided that they are enclosed within triangle brackets (< >). This option can sometimes be convenient and useful. For example, if one has chosen MET or Metric as the default global units set, one can still specify an input temperature in oC--thereby overriding K, the default unit--by appending <C> after the numerical entry. One can also override specific units of the chosen global units set by including exceptions in the In-Units and Out-Units statements, e.g., In-Units Metric Temp = C Mole-Flow = mol/s (overriding the default units, K and kmol/hr) Out-Units Duty = kW (overriding the default unit, cal/s, of the Metric In-Units) 4

(C) Brief Descriptions and Comments on Selected Keywords Title is an optional primary keyword that can be used to specify a program title of up to 64 characters enclosed in quotation marks, e.g., Title Simulation Example 1' Description is an optional primary keyword that can be used to specify a program description of any length enclosed within double quotation marks, e.g., Description Learning ASPEN Simulation by Submitting an Input File to the Simulation Engine. Properties is a mandatory primary keyword that is used to specify the thermodynamic basis for determining the thermochemical properties of substances involved in the simulation, e.g., Properties Sysop0 (or, equivalently, Properties Ideal) which instructs ASPEN to assume the simplest thermodynamic model--namely, an ideal component or mixture model (e.g., ideal gas law for vapor, etc)--for evaluating thermochemical properties of substances. More sophisticated and realistic models are available and they are described in APLUS 111 Physical Property Methods and Models.pdf. These models can be better understood after taking the two-course sequence of thermodynamics covered by CHE 315 and 316. The provision for using different thermodynamic models in phase and chemical equilibrium analyses is a major strength and advantage of ASPEN as the calculations involved with these models are often complex and laborious. Consult APLUS 111 Physical Property Methods and Models.pdf for details of the various thermodynamic models and their recommended use. In-Units is a mandatory primary keyword used to specify the global set of default units which ASPEN will associate with all numeral input, except when specifically stated otherwise. Three major options are available for the In-Units specification: SI (Systeme Internationale), ENG (English or American engineering), and MET (metric). Details of these three units sets are provided in Table 2 on the next page. An example of its construction is as follows: In-Units Met temp = C mole-flow = mol/s where the metric units set is specified as the global units set for all input data with the exceptions of temperature and mole-flow that will be in oC and mol/s (instead of the default K and kmol/h). Note: Any time a unit containing a slash (/) is specified, it must be enclosed in quotation marks, e.g., mol/s and kcal/h. Out-Units is an optional primary keyword used to specify the global set of default units which ASPEN will associate with all numeral output. By default, the output units are presumed to be the same as the input units. An Out-Units statement can be used to 5

override the default established by the In-Units set, e.g., Out-Units duty = kcal/h instructs ASPEN to display all simulation results on heat duty in kcal/h instead of cal/s that would otherwise be assumed by default in the case of In-Units Met specification. Components is a mandatory keyword that is used to specify the names of all substances that will be involved in the simulation. The Components paragraph has the following standard structure Table 2. Details of the SI, ENG and MET units sets. Measurement Parameter Mass Length Volume Time Temperature Pressure Force Heat Work Mass-Flow Mole-Flow StdVol-Flow Enthalpy-Flow Duty or Power Unit Set MET kg m L h K atm dyne cal kW-h kg/h kmol/h L(stp)/h cal/s cal/s

SI kg m m3 s K N/m2 N J J kg/s kmol/s m3(stp)/s W W

ENG lbm ft ft3 h F psi lbf Btu HP-h lbm/h lbm-mol/h ft3(stp)/h Btu/h Btu/h
o

Other g, ton cm, in 3 in , gal, barrel day, min C, oR bar, torr kJ, kcal ft-lbf, kJ, kcal, L.atm ton/day g-mol/s, m3(stp)/h kcal/h, kJ/h kcal/h, kJ/h
o

Components componentid-1 alias-1 /componentid-2 alias-2 /componentid-3 alias-3 (e.g., Components EtOH Ethanol /DEE C4H10O-5 /H2O H2O) where componentid-k (k = 1, 2, 3, etc) is the name specified by the ASPEN user to denote substance k and alias-k is either the chemical name or formula by which substance k is registered in ASPEN s data banks. The specified name, componentid-k, can be arbitrary but alias-k must correspond exactly to the registered chemical alias or formula of substance k in ASPEN s data banks. Consult Physical PropData.pdf for the lists of registered aliases and formulae of substances in ASPEN s data banks, along with their physical and chemical properties. By default, ASPEN will use the specified name, componentid-k, to refer to substance k in both 6

simulation and output results. If, for whatever reason, the output name for substance k is should differ from its input name, one will modify the Components paragraph as follows: Components componentid-1 alias-1 componentid-1 /... /componentid-3 alias-3 componentid-3 (e.g., Components EtOH Ethanol Ethanol /DEE C4H10O-5 Ether /H2O H2O H2O) where the third entry for each substance k, componentid -k, is the output name for substance k. Input files generated by the User Interface generally have the 3-entry format for each component, with the first and third entries being the same by default. Flowsheet is a mandatory keyword that is used to specify the unit operations of the process flow scheme and their linkage to one another through material and, sometime, energy (heat or work) streams. The Flowsheet paragraph has the following standard structure

Flowsheet Block blockid-1 In = streamid-1 streamid-2 Out = streamid-3 streamid-4 Block blockid-2 In = streamid-i streamid-j Out = streamid-m streamid-n .................... (e.g., Flowsheet Block B1 In = S1 Out = S2 Block B2 In = S2 Out = S3 Block B3 In = S3 Out = S4 Block B4 In = S4 Out = S5 S6 ) where blockid-k and streamid-k (k = 1, 2, .., i, j, etc) are arbitrary names assigned by the ASPEN user to block k and stream k, respectively. Each block must have at least one In stream and one Out stream, although it does not need to have more than one of each. Unless otherwise specified, all streams in the flowsheet are presumed to be material streams. Specification of an energy stream--such as a heat or work stream--to or from a block is optional in ASPEN. If an energy stream is involved with a unit block--such as Heater or Pump--and it is not explicitly specified, ASPEN will introduce the energy stream later when it presents the simulation results on the block. If an energy stream is explicitly specified in the flowsheet, it must be specifically distinguished from the material streams (see below). Blocks can be connected either in series or in parallel by material or energy streams. Block is a mandatory keyword used to specify a unit operation. A Block paragraph has a general structure as follows: Block blockid-k aspen_model_k Param . . . . . . . . . . . . ................... (e.g., Block B2 Heater Param Temp = 250<C> Pres = 5 ) 7

where blockid-k is the arbitrary name assigned to unit operation, aspen_model_k is the precise name of the ASPEN model used to simulate the unit operation, and Param is the secondary keyword used to specify the parametric conditions of the unit operation. The Param statement must always be present in every Block paragraph. Consult UnitOpModels.pdf for the descriptions and specification options and requirements of the various ASPEN unit models. A degrees-of-freedom analysis may sometimes be needed to fix the correct number of parametric specifications. In any case, the number of Block paragraphs in an input file must correspond exactly to the same number of blocks specified in the Flowsheet paragraph. The keywords that may be used in any suitable combinations in the Param statement of a Block paragraph are Temp, Pres, Vfrac, NPhase (number of phases), and Phase (V for vapor, L for liquid, Phase=V by default). Vfrac is used to specify the relative proportion of saturated vapor in a wet mixture of saturated liquid and saturated vapor; it is defined the same way as quality which is often used to specify a wet mixture. Thus, Vfrac = 0 refers to a saturated liquid, Vfrac = 1.0 a saturated vapor, and Vfrac = 0.90 a wet mixture with 90% saturated vapor. Vfrac should never be used in connection with a superheated vapor or a subcooled liquid. The keywords NPhase and Phase should not be used unless one is absolutely certain of the number and identity of the phase(s) present. Normally, ASPEN will start with a default assumption of NPhase = 2 when analysing a block or a stream; it will perform a phase equilibrium analysis to determine the correct number and identity of the phase(s) present. If one specifies Nphase = 1 and Phase = L, for example, ASPEN will bypass the phase equilibrium analysis and this could result in a wrong answer if it turns out that more than one phase is present or the correct phase is not liquid. Depending on the specific ASPEN unit models, a Block paragraph may contain other statements in addition to the Param statement, as exemplified by the ASPEN model for stoichiometric reactor, RStoic. Block B3 Rstoic Param Temp = 250<C> Pres = 5 Stoic 1 Mixed EtOH -2 / DEE 1 / H2O 1 Conv 1 Mixed EtOH 0.85 Stream is a mandatory primary keyword used to specify any input (or feed) stream that does not originate from any block in the flowsheet. A Stream paragraph has a typical structure as follows Stream streamid-k . . . . . . . . . . . . ............ (e.g., Stream S1 Temp = 25<C> Pres = 1 Mole-Flow = 0.36 Mole-Frac EtOH 1.0 / H2O 0 / DEE 0 ) where streamid-k is the arbitrary name assigned to the input stream k. Every flowsheet must 8

have at least one input stream and it can have multiple input streams. The input file must, accordingly, have the same number of Stream paragraphs as the total number of input streams. For every input stream, the flowrate, composition and thermodynamic conditions must be specified. The keywords that may be used in any suitable combinations in the first line of a Stream paragraph are Temp, Pres, Vfrac, Mole-Flow, Mass-Flow, Stdvol-Flow, NPhase, and Phase. The same comments mentioned above on NPhase and Phase in connection with a Block paragraph also apply to a Stream paragraph. The keywords that may be used in the second line are Mole-Frac, Mass-Frac, and Stdvol-Frac. The flowrate and composition of a stream may be set by specifying the total flowrate in the first line of a Stream paragraph and specifying the composition in the second line, as in the example given above. Alternately, they can be set by specifying the individual flowrates of the components in the second line, as in the example below Stream S1 Temp = 25<C> Pres = 1 Mole-Flow EtOH 0.36 / H2O 0 / DEE 0 If an energy stream is to be explicitly specified in a process scheme, it must be distinguished from material streams by a declarative statement such as Def-Streams Heat S-id if stream S-id is a heat stream or Def-Streams Work S-id if stream S-id is a work stream. (D) The Use of Design-Spec, its Construction and Input Requirements ASPEN is structured such that before it carries out the computations that are at the heart of the simulation, it performs a check on the input file to ensure that the input information is complete and that there is no structural, typographical or logical error. As part of the check it performs a degrees-of-freedom analysis to make sure that each of the input streams and blocks is not overor under-specified. In particular, on each input stream, it looks for the flowrate, composition and thermodynamic conditions. Likewise, on each block, it looks for the operating conditions. If any of the input data that it expects is missing, ASPEN will issue an error message and will not proceed with any computation. There are many engineering problems in which the results of interest are on the input parameters of feed streams and blocks. For this broad class problems, ASPEN will run into difficulty if not for the remedy provided by the Design-Spec option. A simple heat exchange problem between ______________________________________________________________________________ This section may be skipped until after some experience has been gained running some basic 9

ASPEN simulations. two water streams will illustrate this point. Let s suppose that a hot water stream SH with a known mass flowrate mH and a known temperature TH-1 is to be cooled to a specified temperature TH-2 by a steady-state heat exchange with a cooling water stream SC. Let s suppose further that the cooling water stream has a known temperature TC-1 and that it is desired to determine its mass flowrate (mC = ?) such that its temperature after the heat exchange is some targeted value TC-2, Solution to the above heat exchange problem is rather trivial by a hand calculation. An energy balance between the two streams gives mHCp(TH-2 TH-1) = HH = HC = mCCp(TC-2 TC-1) or mC = mH(TH-1 TH-2)/(TC-2 TC-1). On ASPEN, however, the heat exchange problem presents a difficulty because the mass flowrate of the cooling stream, which is an input data normally expected by ASPEN, is an unknown to be determined in the simulation. For all its computational prowess, ASPEN is still not yet clever enough to figure out that a specification on a product stream--or, equivalently, an extra block specification--can be traded as an input data for the missing stream or block parameter. The Design-Spec option provides ASPEN with a way out of this difficulty. It allows ASPEN to iteratively assume different values for the unknown parameter (of the input stream or block) until a convergence criterion is met. Thus, by systematically adjusting an assumed value for the missing input parameter, the Design-Spec option satisfies ASPEN s insistence for a complete set of input data while allowing the simulation to converge on the desired results. The various statements of a Design-Spec paragraph are intended to meet this goal. A Design-Spec paragraph has the following standard structure: Design-Spec paragraphid Define . . . . . . . . . . . . F optional Fortran statement(s) Spec c_result to target Tol-Spec . . . . . Vary . . . . . . . . . . . . Limits l_limit u_limit where Design-Spec is a primary keyword (starting at column one), Define, Spec, Tol-Spec, Vary, and Limits are secondary keywords, paragraphid is a name given to the Design-Spec paragraph (to distinguish it from possibly other Design-Spec paragraphs in the same input file), c_result is the result of the current iteration which is to be compared with the target value specified in target, l_limit and u_limit are the lower and upper limits for the input parameter being varied, and Fortran statement(s) is optional (see later) There may be more than one Define statement in a Design-Spec paragraph but only one of each of the other statements should be present. The Define statement allows one to access a 10

parameter value or result for the purpose of comparison before the end of a simulation run. Normally, ASPEN does not provide any results until the end of a simulation run. However, for the trial-and-error process to converge on the desired results, access to the simulation results at each iteration is necessary to guide the trial-and-error process for the next iteration. The Define statement makes that possible. It has the following standard format: Define var-name var-type keyword = id variable = parameter where var-name is a name chosen to represent the sampled variable whose value or result is of interest, var-type specifies the sampled variable s classification type (see below), keyword = id is either stream = id or block = id Sentence = Param, id is the name of the stream or block, and parameter is the parameter of the stream or block. var-type can be any of the following: BlockVar (block variable), Stream-Var (stream variable), basis-Flow, basis-Frac (where basis = Mole or Mass or Stdvol). Some examples of Define statements are given below: Define TS6 Stream-Var Stream = S6 Variable = Temp Define PB2 Block-Var Block = B2 Sentence = Param Variable = Pres Define QB2 Block-Var Block = B2 Sentence = Param Variable = Qcalc The Spec and Tol-Spec statements specify the convergence criterion of the trial-and-error process. Spec sets the desired target value, target, for the result of the current iteration, c_result. The latter could be the value of a variable sampled by a preceding Define statement or it could be a result computed in a Fortran expression using the sampled variable. Tol-Spec sets the convergence tolerance (i.e., the acceptable deviations from the target value). An example of Spec and Tol-Spec statements is given below: Spec TS6 350 Tol-Spec 0.05 The Vary statement specifies the input parameter to be varied in the trial-and-error process to converge to the desired target results. It has a similar format to the Define statement, viz. Vary var-type keyword = id variable = parameter where the entries after Vary are similarly defined as above. Some examples of Vary statements are given below: Vary Stream-Var Stream = S1 Variable = Mole-Flow 11

(Vary the total molar flow rate of stream S1) Vary Mole-Flow Stream = S1 Component = O2 (Vary the molar flow rate of component O2 in stream S1) Vary Block-Var Block = B2 Sentence = Param Variable = Temp The Limits sentence sets the lower and upper limits for the input parameter being varied. Fortran statement(s)--usually in the form of mathematical expression(s)--may be included in a Design-Spec paragraph to compute an iterative result that is to be compared with a target value. Each Fortran statement must be marked by the letter F in column one (to distinguish it from the regular ASPEN statements) and the statement itself must begin in column 7 or later (a Fortran rule). Non-integer variables--i.e., variables that can take on decimal values--should not be named with a beginning letter in the alphabetic range, i through n, as the variables beginning with these letters are normally assumed to be integer variables (unless specifically declared otherwise). Any Fortran statement that is to be executed in connection with a Design-Spec paragraph must be located within the paragraph. Fortran statements may also be included in a paragraph outside the Design-Spec paragraph, but these external Fortran statements are usually not designed to work with the Design-Spec paragraph. Additional description of the use of a Design-Spec paragraph and the options for its construction and the input requirements can be found in APLUS 111 User Guide.pdf. The application of a Design-Spec paragraph will be illustrated in Section IV-B, after we have learned to run some basic ASPEN simulations. III. Problem Statements for Illustrative Examples of ASPEN Simulation (A) First Problem Statement Liquid ethanol at 25oC and 1 atm is fed at the rate of 0.36 kmol/h to a pump where its pressure is raised adiabatically to 5 atm with an efficiency of 75%. The driver efficiency of the pump may be assumed to be 100%. From the pump, the pressurized ethanol goes to a vaporizer where it is converted to ethanol vapor at 250oC and 5 atm. The ethanol vapor goes to a reactor where 85% of it decomposes at 250oC and 5 atm to form diethylether and water vapor according to the stoichiometry, 2C2H5OH C2H5OC2H5 + H2O . The reactor effluent goes to a flash separator where it is split, at 76oC and 1 atm, into an overhead vapor stream and a bottom liquid stream. Use an ASPEN simulation to determine (a) the power requirement of the pump, (b) the heat duty of the heater, (c) the molar flowrates of the constituent components of the reactor effluent and the heat duty of the reactor, (d) the molar flowrates and compositions of the overhead and bottom streams leaving the flash separator, and (e) the heat duty of the flash separator. (B) Second Problem Statement Same as the first problem statement except that the flash separator will now be operated at a temperature different from 76oC (but the pressure still set at 1 atm) such that 95% of the diethylether entering the flash operator will be recovered in the overhead vapor stream. 12

IV. Input Files for the Illustrative Examples (A) Input Files for the Simulation Defined by the First Problem Statement First, a block diagram is sketched for the process scheme defined by the problem statement, as one has learned to do in CHE 205 when solving a material-&-energy-balance problem. The streams and unit blocks are labeled and the input information on the streams and blocks are filled in on the flowsheet as follows: S5 (V) | ---------------------------------------------------------------S1 Pump B1 S2 Vaporizer S3 Reactor B3 S4 Flash Unit o ------ -------| 5 atm out |--- ---| B2 |--- ---| 250 C, 5 atm |--- ---| B4 | o o EtOH = 0.75 250 C, 5 atm EtOH = 0.85 76 C, 1 atm 25oC, 1 atm ---------------------------------------------------------------0.36 kmol/h 2C2H5OH | C2H5OC2H5 + H2O S6 (L) Next, following the guidelines provided in Section II, one can construct the input file shown in Table 3A. For a later comparison, one can also come up with the corresponding input file, shown in Table 3B, that is generated by the use of the GUI for the same process scheme. The two input files show some slight differences, but they both work on the Simulation Engine and yield essentially the same simulation results. Table 3A. An ASPEN input file for the process flow scheme described in Section III-A. Title "ASPEN Simulation 1" Description "Learning to Run ASPEN Simulation Using the Input File Method" Properties Sysop0 In-Units Met Components EtOH Ethanol /DEE Diethyl-ether /H2O H2O Flowsheet Block Block Block Block B1 B2 B3 B4 In In In In = = = = S1 S2 S3 S4 Out Out Out Out = = = = S2 S3 S4 S5 S6

Block B1 Pump Param Pres = 5 Eff = 0.75 Deff = 1.0 Block B2 Heater Param Temp = 250 <c> Pres = 5 Block B3 RStoic 13

Param Temp = 250 <C> Pres = 5 Stoic 1 Mixed EtOH -2.0 / DEE 1.0 / H2O 1.0 Conv 1 Mixed EtOH 0.85 Block B4 Flash2 Param Temp = 76 <C> Pres = 1 Stream S1 Temp = 25 <C> Pres = 1 Mole-Flow = 0.36 Mole-Frac EtOH 1.0 / DEE 0 / H2O 0

The entries for the primary keywords Title, Description, Properties and Flowsheet in Table 3A are self-explanatory. In the Components statement, the entries EtOH and Ethanol are, respectively, the component name chosen for ethanol and the chemical alias registered for ethanol in ASPENs data banks. Alternatively, one can use the registered formula of ethanol, C2H6O-2, in place of the registered name of ethanol. (ASPEN uses hyphenated numbers to distinguish between different isomers with a common chemical formula, here, C2H6O-1 for dimethylether and C2H6O-2 for ethanol.) Likewise, the entries DEE and Diethyl-ether are, respectively, the component name and registered name of diethylether. One can also use the registered formula of diethylether, C4H10O-5, in place of its registered name. The entries for H2O and H2O (or Water) require no explanation. Note that the registered name for diethylether should appear exactly as it is. If diethylether had been used instead, for example, ASPEN would have given out an undefined component error message. To ensure the correct Table 3B. An ASPEN input file created by the ASPEN GUI method for the process flow scheme described in Section III-A. ;Input Summary created by Aspen Plus Rel.11.1 at 17:36:17 Sat ;Oct 11, 2003. Directory K:\ Filename D:\aspenex1.inp TITLE ASPEN Simulation 2 DESCRIPTION 'Learning to Run ASPEN Simulation Using the GUI Method' IN-UNITS MET DEF-STREAMS CONVEN ALL DATABANKS PURE11 / AQUEOUS / SOLIDS / INORGANIC / NOASPENPCD

PROP-SOURCES PURE11

/ AQUEOUS

/ SOLIDS

/ INORGANIC

COMPONENTS ETOH C2H6O-2 / DEE C4H10O-5 / H2O H2O FLOWSHEET BLOCK B1 IN=S1 OUT=S2 14

BLOCK B2 IN=S2 OUT=S3 BLOCK B3 IN=S3 OUT=S4 BLOCK B4 IN=S4 OUT=S5 S6 PROPERTIES IDEAL STREAM S1 SUBSTREAM MIXED TEMP=25. <C> PRES=1. MOLE-FLOW=0.36 MASS-FRAC ETOH 1. / DEE 0. / H2O 0. BLOCK B2 HEATER PARAM TEMP=250. <C> PRES=5. BLOCK B4 FLASH2 PARAM TEMP=76. <C> PRES=1. BLOCK B3 RSTOIC PARAM TEMP=250. <C> PRES=5. STOIC 1 MIXED ETOH -2. / DEE 1. / H2O 1. CONV 1 MIXED ETOH 0.85 BLOCK B1 PUMP PARAM PRES=5. EFF=0.75 DEFF=1. EO-CONV-OPTI chemical aliases or formulae are used in the Components statement, one should consult APLUS III Physical Property Data.pdf. The input file contains four Block paragraphs and one Stream paragraph, precisely the numbers of paragraphs needed to specify the four unit blocks--pump, vaporizer, stoichometric reactor, and flash separator--and one input stream. Only one Stream paragraph is needed as there is only one input or feed stream--namely S1--that does not originate from any block in the flowsheet. All other streams, S2 through S6, are product streams that come from some blocks. The specification of a material stream requires that its flowrate, composition and thermodynamic conditions be specified. This means a total of (2 + N) independent specifications, where N is the total number of independent components in the system. Thus, for S1 which can potentially contain up to three components--the total number defined in the flowsheet--a total of five independent specifications are needed to pin it down. The five specifications may consist of temperature, pressure, total flow rate, and two mole- or mass-fraction values or they may be made up of temperature, pressure, and three component flow rates. The Stream paragraph for S1 meets the specification requirements. An adiabatic pump requires only one specification--that of outlet pressure--if it is reversible, i.e., if its efficiency, eff, is 1. For an actual pump, both the outlet pressure and efficiency need to be specified. The driver efficiency, deff, is often assumed 1; otherwise, an additional specification 15

is needed. The Block paragraph for B1 (Pump) meets the specification requirements. A heater (or cooler) requires two specifications that can be met by any combination of temperature, pressure, vapor fraction, degree of subcool or superheat, and duty. Likewise, a flash separator requires two specifications that can also be met by any combination of two of the above parameters. The Block paragraphs for B2 (Vaporizer) and B4 (flash separator) both meet the specification requirements. A stoichiometric reactor requires specifications of temperature and pressure (or duty in place of temperature), and stoichiometry and conversion for every reaction involved. An extent of reaction may be specified in place of the conversion of the key component for every reaction. The Block paragraph for B3 (Reactor) meets the specification requirements. The input file is now complete and ready to be submitted to the Simulation Engine. Proceed to Section V. (B) Input Files for the Simulation Defined by the Second Problem Statement An manually-constructed input file for the simulation defined by the second problem statement is shown in Table 4. It shares similarities with the input file listed in Table 3A on common aspects of the process scheme, but it shows two differences. The first and most obvious difference is the presence of a Design-Spec paragraph, DS1, which is needed because an input parameter expected of the flash separator (block B4) is an unknown to be determined. The input parameter that is expected along with the specified pressure is one of the following: temperature, Vfrac, duty. The second difference, which is somewhat subtle, is a switch from the use of temperature to Vfrac as an input block parameter for the flash separator. Table 4. An ASPEN input file for the process flow scheme described in Section III-B. Title "ASPEN Simulation 2" Description "Using the Input File Method to Run an ASPEN Simulation With a Design Specification" Properties Sysop0 In-Units Met Components EtOH Ethanol /DEE Diethyl-ether /H2O H2O Flowsheet Block Block Block Block B1 B2 B3 B4 In In In In = = = = S1 S2 S3 S4 Out Out Out Out = = = = S2 S3 S4 S5 S6

Block B1 Pump Param Pres = 5 Eff = 0.75 Deff = 1.0 16

Block B2 Heater Param Temp = 250 <c> Pres = 5 Block B3 RStoic Param Temp = 250 <C> Pres = 5 Stoic 1 Mixed EtOH -2 / DEE 1 / H2O 1 Conv 1 Mixed EtOH 0.85 Block B4 Flash2 Param Vfrac = 0.5 Pres = 1 Stream S1 Temp = 25 <C> Pres = 1 Mole-Flow = 0.36 Mole-Frac EtOH 1.0 / DEE 0 / H2O 0 Design-Spec DS1 Define DEES5 Mole-Flow Stream=S5 Component=DEE Define DEES4 Mole-Flow Stream=S4 Component=DEE F R = DEES5/DEES4 Spec R to 0.95 Tol-Spec 0.005 Vary Block-Var Block=B4 Sentence=Param Variable=Vfrac Limits 0 1.0

In flash operation--as well as in any unit operation involving a vapor-liquid equilibria--Vfrac is not only an equivalent but, generally, preferable substitute for temperature or pressure, depending on whether one or the other is specified. The reason for this is that vapor-liquid equilibrium--or the co-existence of vapor and liquid phases--is confined to a very narrow range of temperature or pressure, depending on whether pressure or temperature is specified. Thus, unless one is guided by prior experience or is lucky, one is likely to miss the vapor-liquid co-existence window if one picks a temperature at a fixed pressure or a pressure at a fixed temperature. On the other hand, the use of Vfrac in conjunction with either a fixed pressure or a fixed temperature will always ensure a co-existence of the vapor and liquid phases, as well as the correct range of co-existence temperature or pressure. The 0.5 value specified for Vfrac in the Param statement of the Block B4 paragraph is arbitrary to get the simulation started. One could have specified any other value between 0 and 1.0, and essentially the same simulation results would be obtained. The Design-Spec DS1 paragraph conforms to the format discussed in Section II-D. Note the use of a Fortran mathematical statement in the paragraph to perform a running calculation of the parameter, fractional recovery of diethylether in the overhead product stream, that is to be compared to the specified goal. Verify that the input file works by test-running it yourself on the Simulation Engine. V. Submitting the Input File to the Simulation Engine The input file may be submitted to the ASPEN simulation engine either directly by means of 17

MSDOS commands or indirectly through the use of the ASPEN GUI. The use of MSDOS commands, unfortunately, is made difficult by the ever-changing syntax on each new release of ASPEN. By comparison, the GUI provides a simpler and more convenient way to link up the input file with the simulation engine and it will be described here. Double click ASPEN GUI on the Novell Application Launcher. An ASPEN Plus Startup window will appear over a main window that is not yet activated (see Section VII). A dialog box will appear asking one to select one of two options: Create a New Simulation by either Blank Simulation or Template, or Open an Existing Simulation (by picking an ASPEN file with an .inp or .apw extension). Select the Open an Existing Simulation option, but instead of opening any .apw file, click the More Files option (at the top of the list) in the dialog box. In the pop-up dialog box that appears, direct ASPEN to the directory where the input file that is to be submitted to the simulation engine is stored (by over-riding the default C:\Temp directory). Double click the input file and GUI will submit it to the simulation engine. Upon receiving the input file, the simulation engine will first process it to ensure that the input information is complete and that there is no structural, typographical or logical error. If that is not the case, the simulation will stop and error message(s) will appear in the background. In most cases, it should be obvious from the error message(s) what needs to be fixed. In some other cases, a careful study may be needed to correct the less obvious error(s). In still other cases, you may have to consult others to fix the problem(s). In debugging, it is often useful to remember that the computer is a mechanical robot--even a very clever robot--that can only literally interpret what is specified in the input file according to the ASPEN rules. Thus, a robotic and dispassionate interpretation--as opposed to a human, wishful interpretation--of the input statements is more likely to pin-point and resolve the error(s). The simulation engine will proceed with computation if no error is found in the processing phase. Any error that comes up in the computation phase will most likely revolve around a convergence problem that can be caused by faulty logics, an unrealistic or internally inconsistent specification, an incorrect specification of parameter range to look for the solution, a wrong approach, or a faulty convergence scheme. The error message(s) will again appear in the background. Debugging may require a bit more thought than correcting a processing error, but with some patience and a dispassionate analysis, it can usually be done. If you are unable to resolve the problem(s) after making some attempts on your own, you should consult a TA or the instructor. Be sure to bring the error message(s) and your input file with you. The processing and computation phases are indicated by running messages that flash across the computer screen. If the computation is completed without error, a message will accompany the simulation results stating that the simulation is completed normally, i.e., without error, and the simulation results will be placed in a report file (file_name.rep) in the Temp directory of the C drive. The latter has to be specifically requested by clicking the Export option under the File pulldown menu in the GUI window (see Section VII). Simulation results are sometimes reported even when there are errors in the program. In such a 18

case, the simulation results should be treated with reservation and effort should be made to resolve the problems that give rise to the error or warning messages.

VI. Reading the Output/Report File and the Simulation Results The report file can be opened and edited using the same text editor--Notepad Editor--which you have used to create the input file. A double click on the file will automatically load the file on Notepad. For editing the report file, you can use WordPad, which offers more features and a greater format control than Notepad. Abbreviated versions of the report files for the two simulations described in Sections III-A and III-B (or IV-A and IV-B) are shown in Tables 5 and 6. They have been edited from the original report files to delete non-essential pages--such as ASPEN logo and license information, run control information, convergence iterations, table of contents--that can consume much print quota. Table 5 shows the essential elements of a report file that should be turned in for every ASPEN assignment not involving a Design-Spec feature. Table 6 shows the corresponding version for a simulation involving a Design-Spec feature. It is seen that the report file presents results on every block or unit operation, including any Design-Specification block, as well as specifications on every the product stream. It also presents a summary table for all streams at the end, along with the computation status and the convergence status of any Design-Specification block. The results are self-explanatory.

Table 5. An abbreviated report file for the simulation described in Section III-A and IV-A.
TITLE ----DESCRIPTION ----------ASPEN Simulation 1

LEARNING TO RUN ASPEN SIMULATION USING THE INPUT FILE METHOD. FLOWSHEET SECTION FLOWSHEET CONNECTIVITY BY STREAMS --------------------------------STREAM SOURCE DEST STREAM SOURCE DEST S1 ---B1 S2 B1 B2 S3 B2 B3 S4 B3 B4 S5 B4 ---S6 B4 ---FLOWSHEET CONNECTIVITY BY BLOCKS -------------------------------BLOCK INLETS B1 S1 B2 S2 B3 S3 B4 S4 COMPUTATIONAL SEQUENCE ----------------------

OUTLETS S2 S3 S4 S5 S6

SEQUENCE USED WAS: B1 B2 B3 B4

OVERALL FLOWSHEET BALANCE ------------------------*** MASS AND ENERGY BALANCE *** IN OUT GENERATION CONVENTIONAL COMPONENTS

RELATIVE DIFF.

19

(KMOL/HR) ETOH 0.360000 DEE 0.000000E+00 H2O 0.000000E+00 TOTAL BALANCE MOLE(KMOL/HR) 0.360000 MASS(KG/HR ) 16.5849 ENTHALPY(CAL/S) -6627.77 COMPONENTS ---------ID TYPE ETOH C DEE C H2O C

0.540000E-01 -0.306000 0.153000 0.153000 0.153000 0.153000 0.360000 16.5849 -6113.24 0.000000

-0.238940E-09 0.170908E-07 -0.165286E-07 0.000000E+00 0.870085E-08 -0.776328E-01

PHYSICAL PROPERTIES SECTION FORMULA C2H6O-2 C4H10O-5 H2O NAME OR ALIAS C2H6O-2 C4H10O-5 H2O REPORT NAME ETOH DEE H2O

U-O-S BLOCK SECTION BLOCK: B1 MODEL: PUMP ---------------------------INLET STREAM: S1 OUTLET STREAM: S2 PROPERTY OPTION SET: IDEAL IDEAL LIQUID / IDEAL GAS *** TOTAL BALANCE MOLE(KMOL/HR) MASS(KG/HR ) ENTHALPY(CAL/S) OUTLET PRESSURE ATM PUMP EFFICIENCY DRIVER EFFICIENCY FLASH SPECIFICATIONS: LIQUID PHASE CALCULATION NO FLASH PERFORMED MAXIMUM NUMBER OF ITERATIONS TOLERANCE *** RESULTS VOLUMETRIC FLOW RATE L/MIN PRESSURE CHANGE ATM NPSH AVAILABLE M-KGF/KG FLUID POWER KW BRAKE POWER KW ELECTRICITY KW PUMP EFFICIENCY USED NET WORK REQUIRED KW HEAD DEVELOPED M-KGF/KG BLOCK: B2 MODEL: HEATER -----------------------------INLET STREAM: S2 OUTLET STREAM: S3 PROPERTY OPTION SET: IDEAL *** 0.35961 4.00000 12.3907 0.0024291 0.0032389 0.0032389 0.75000 0.0032389 53.7680 MASS AND ENERGY BALANCE IN OUT 0.360000 16.5849 -6627.77 *** 0.360000 16.5849 -6627.00 *** 5.00000 0.75000 1.00000 *** RELATIVE DIFF. 0.000000E+00 0.000000E+00 -0.116719E-03

INPUT DATA

30 0.00010

IDEAL LIQUID / IDEAL GAS

20

*** TOTAL BALANCE MOLE(KMOL/HR) MASS(KG/HR ) ENTHALPY(CAL/S)

MASS AND ENERGY BALANCE IN OUT 0.360000 16.5849 -5166.61 ***

*** RELATIVE DIFF. 0.000000E+00 0.000000E+00 -0.220370

0.360000 16.5849 -6627.00 ***

INPUT DATA K ATM

TWO PHASE TP FLASH SPECIFIED TEMPERATURE SPECIFIED PRESSURE MAXIMUM NO. ITERATIONS CONVERGENCE TOLERANCE *** RESULTS OUTLET TEMPERATURE K OUTLET PRESSURE ATM HEAT DUTY CAL/SEC OUTLET VAPOR FRACTION PRESSURE-DROP CORRELATION PARAMETER V-L PHASE EQUILIBRIUM : COMP F(I) ETOH 1.0000 BLOCK: B3 MODEL: RSTOIC -----------------------------INLET STREAM: S3 OUTLET STREAM: S4 PROPERTY OPTION SET: IDEAL *** IN X(I) 1.0000

523.150 5.00000 30 0.00010 523.15 5.0000 1460.4 1.0000 0.0000 Y(I) 1.0000 K(I) 13.926

***

IDEAL LIQUID / IDEAL GAS

MASS AND ENERGY BALANCE *** OUT GENERATION RELATIVE DIFF. 0.360000 16.5849 -5376.30 0.000000E+00 0.000000E+00 0.000000E+00 0.390032E-01

TOTAL BALANCE MOLE(KMOL/HR) 0.360000 MASS(KG/HR ) 16.5849 ENTHALPY(CAL/S) -5166.61

*** INPUT DATA *** STOICHIOMETRY MATRIX: REACTION #1: SUBSTREAM MIXED: ETOH -2.00 DEE 1.00 REACTION CONVERSION SPECS: NUMBER= 1 REACTION #1: SUBSTREAM:MIXED KEY COMP:ETOH TWO PHASE TP FLASH SPECIFIED TEMPERATURE K SPECIFIED PRESSURE ATM MAXIMUM NO. ITERATIONS CONVERGENCE TOLERANCE SIMULTANEOUS REACTIONS GENERATE COMBUSTION REACTIONS FOR FEED SPECIES OUTLET TEMPERATURE OUTLET PRESSURE HEAT DUTY VAPOR FRACTION *** RESULTS K ATM CAL/SEC ***

H2O 1.00

CONV FRAC: 0.8500 523.150 5.00000 30 0.00010 NO 523.15 5.0000 -209.69 1.0000

21

REACTION EXTENTS: REACTION NUMBER: 1 V-L PHASE EQUILIBRIUM : COMP F(I) ETOH 0.15000 DEE 0.42500 H2O 0.42500

REACTION EXTENT, KMOL/HR:

0.15300

X(I) 0.11643 0.29759 0.58598

Y(I) 0.15000 0.42500 0.42500

K(I) 13.926 15.437 7.8399

BLOCK: B4 MODEL: FLASH2 -----------------------------INLET STREAM: S4 OUTLET VAPOR STREAM: S5 OUTLET LIQUID STREAM: S6 PROPERTY OPTION SET: IDEAL *** TOTAL BALANCE MOLE(KMOL/HR) MASS(KG/HR ) ENTHALPY(CAL/S)

IDEAL LIQUID / IDEAL GAS *** RELATIVE DIFF. 0.000000E+00 0.870085E-08 0.120548

MASS AND ENERGY BALANCE IN OUT 0.360000 16.5849 -5376.30 0.360000 16.5849 -6113.24 ***

*** TWO PHASE TP FLASH SPECIFIED TEMPERATURE K SPECIFIED PRESSURE ATM MAXIMUM NO. ITERATIONS CONVERGENCE TOLERANCE

INPUT DATA

349.150 1.00000 30 0.00010

OUTLET TEMPERATURE OUTLET PRESSURE HEAT DUTY VAPOR FRACTION

*** RESULTS K ATM CAL/SEC

*** 349.15 1.0000 -736.94 0.61687 Y(I) 0.14468 0.58675 0.26857 K(I) 0.91242 3.5653 0.39679

V-L PHASE EQUILIBRIUM : COMP F(I) ETOH 0.15000 DEE 0.42500 H2O 0.42500

X(I) 0.15857 0.16457 0.67686

22

STREAM SECTION S1 S2 S3 S4 S5 S6 ----------------STREAM ID S1 FROM : ---TO : B1 SUBSTREAM: MIXED PHASE: LIQUID COMPONENTS: KMOL/HR ETOH 0.3600 DEE 0.0 H2O 0.0 TOTAL FLOW: KMOL/HR 0.3600 KG/HR 16.5849 L/MIN 0.3596 STATE VARIABLES: TEMP K 298.1500 PRES ATM 1.0000 VFRAC 0.0 LFRAC 1.0000 SFRAC 0.0 ENTHALPY: CAL/MOL -6.628+04 CAL/GM -1438.661 CAL/SEC -6627.773 ENTROPY: CAL/MOL-K -82.7724 CAL/GM-K -1.7967 DENSITY: MOL/CC 1.6685-02 GM/CC 0.7687 AVG MW 46.0690 S2 B1 B2 LIQUID 0.3600 0.0 0.0 0.3600 16.5849 0.3597 298.4056 5.0000 0.0 1.0000 0.0 S3 B2 B3 VAPOR S4 B3 B4 VAPOR S5 B4 ---VAPOR S6 B4 ---LIQUID

0.3600 5.4000-02 3.2130-02 2.1870-02 0.0 0.1530 0.1303 2.2699-02 0.0 0.1530 5.9643-02 9.3357-02 0.3600 16.5849 51.5132 523.1500 5.0000 1.0000 0.0 0.0 0.3600 16.5849 51.5132 523.1500 5.0000 1.0000 0.0 0.0 0.2221 0.1379 12.2130 4.3719 106.0400 9.3798-02 349.1500 1.0000 1.0000 0.0 0.0 349.1500 1.0000 0.0 1.0000 0.0

-6.627+04 -5.167+04 -5.376+04 -5.784+04 -6.643+04 -1438.493 -1121.492 -1167.009 -1051.800 -2095.680 -6627.000 -5166.607 -5376.300 -3568.223 -2545.018 -82.7466 -1.7961 -46.0413 -0.9994 -46.2268 -1.0034 -66.3961 -1.2073 -54.5533 -1.7211

1.6679-02 1.1648-04 1.1648-04 3.4904-05 2.4508-02 0.7684 5.3659-03 5.3659-03 1.9196-03 0.7768 46.0690 46.0690 46.0690 54.9950 31.6974

PROBLEM STATUS SECTION BLOCK STATUS -----------******************************************************************* * * * Calculations were completed normally * * * * All Unit Operation blocks were completed normally * * * * All streams were flashed normally * * * *******************************************************************

23

Table 6. An abbreviated report file for the simulation described in Section III-B and IV-B.
ASPEN SIMULATION 2 DESCRIPTION ----------USING THE INPUT FILE METHOD TO RUN AN ASPEN SIMULATION WITH A DESIGN SPECIFICATION.

FLOWSHEET SECTION FLOWSHEET CONNECTIVITY BY STREAMS --------------------------------STREAM SOURCE DEST STREAM S1 ---B1 S2 S3 B2 B3 S4 S5 B4 ---S6 FLOWSHEET CONNECTIVITY BY BLOCKS -------------------------------BLOCK INLETS B1 S1 B2 S2 B3 S3 B4 S4 CONVERGENCE STATUS SUMMARY -------------------------DESIGN-SPEC SUMMARY =================== DESIGN SPEC ERROR TOLERANCE ------ ------------DS1 -0.1418E-02 0.500E-02 # = CONVERGED LB = AT LOWER BOUNDS

SOURCE B1 B3 B4

DEST B2 B4 ----

OUTLETS S2 S3 S4 S5 S6

ERR/TOL -------0.28352

VARIABLE -------0.82085

CONV STAT BLOCK ---- ----# $OLVER01

* = NOT CONVERGED UB = AT UPPER BOUNDS

DESIGN-SPEC: DS1 ----------------SAMPLED VARIABLES: DEES5 : DEE MOLEFLOW IN STREAM S5 SUBSTREAM MIXED DEES4 : DEE MOLEFLOW IN STREAM S4 SUBSTREAM MIXED FORTRAN STATEMENT: SPECIFICATION: R = DEES5/DEES4

MAKE R APPROACH 0.95000 WITHIN 0.0050000

MANIPULATED VARIABLE: VARY : SENTENCE=PARAM VARIABLE=VFRAC IN UOS BLOCK B4 LOWER LIMIT = 0.0 UPPER LIMIT = 1.000 FINAL VALUE = 0.82085 VALUES OF ACCESSED FORTRAN VARIABLES: VARIABLE VALUE AT START OF LOOP ----------------------------DEES5 0.116976 DEES4 0.153000 CONVERGENCE BLOCK: $OLVER01 ---------------------------SPECS: DS1 MAXIT= 30 STEP-SIZE= FINAL VALUE ----------0.145133 0.153000 UNITS ----KMOL/HR KMOL/HR

1.0000

% OF RANGE

24

MAX-STEP= 100. % OF RANGE XTOL= 1.000000E-08 THE NEW ALGORITHM WAS USED WITH BRACKETING=NO METHOD: SECANT STATUS: CONVERGED TOTAL NUMBER OF ITERATIONS: 5 VARIABLE BLOCK-VAR COMPUTATIONAL SEQUENCE ---------------------*** FINAL VALUES *** VALUE PREV VALUE 0.8209 0.8846 SEQUENCE USED WAS: ERR/TOL -0.2835

B1 B2 B3 $OLVER01 B4 (RETURN $OLVER01)

OVERALL FLOWSHEET BALANCE ------------------------*** MASS AND ENERGY BALANCE *** IN OUT GENERATION RELATIVE DIFF. CONVENTIONAL COMPONENTS (KMOL/HR ) ETOH 0.3600 0.5400E-01 -0.306000 0.994434E-11 DEE 0.0000E+00 0.153000 0.153000 0.626456E-09 H2O 0.0000E+00 0.153000 0.153000 -0.649854E-09 TOTAL BALANCE MOLE(KMOL/HR) 0.360000 0.360000 0.0000E+00 -0.154198E-15 MASS(KG/HR ) 16.5849 16.5849 0.330314E-09 ENTHALPY(CAL/S) -6644.48 -5926.00 -0.108131 PHYSICAL PROPERTIES SECTION COMPONENTS ---------ID TYPE ETOH C DEE C H2O C FORMULA C2H6O-2 C4H10O-5 H2O NAME OR ALIAS C2H6O-2 C4H10O-5 H2O REPORT NAME ETOH DEE H2O

U-O-S BLOCK SECTION BLOCK: B1 MODEL: PUMP ---------------------------INLET STREAM: S1 OUTLET STREAM: S2 PROPERTY OPTION SET: SYSOP0 IDEAL LIQUID / IDEAL GAS *** TOTAL BALANCE MOLE(KMOL/HR) MASS(KG/HR ) ENTHALPY(CAL/S) OUTLET PRESSURE ATM PUMP EFFICIENCY DRIVER EFFICIENCY FLASH SPECIFICATIONS: LIQUID PHASE CALCULATION NO FLASH PERFORMED MAXIMUM NUMBER OF ITERATIONS TOLERANCE MASS AND ENERGY BALANCE *** IN OUT RELATIVE DIFF. 0.36000 16.5849 -6644.48 *** 0.36000 16.5849 -6643.72 *** 5.00000 0.75000 1.00000 0.000000E+00 0.000000E+00 -0.114243E-03

INPUT DATA

30 0.00010

25

*** RESULTS VOLUMETRIC FLOW RATE L/MIN PRESSURE CHANGE ATM NPSH AVAILABLE M-KGF/KG FLUID POWER KW BRAKE POWER KW ELECTRICITY KW PUMP EFFICIENCY USED NET WORK REQUIRED KW HEAD DEVELOPED M-KGF/KG BLOCK: B2 MODEL: HEATER -----------------------------INLET STREAM: S2 OUTLET STREAM: S3 PROPERTY OPTION SET: SYSOP0 *** TOTAL BALANCE MOLE(KMOL/HR) MASS(KG/HR ) ENTHALPY(CAL/S)

*** 0.35286 4.00000 12.2125 0.0023836 0.0031781 0.0031781 0.75000 0.0031781 52.7597

IDEAL LIQUID / IDEAL GAS

MASS AND ENERGY BALANCE *** IN OUT RELATIVE DIFF. 0.36000 16.5849 -6643.72 *** 0.36000 16.5849 -5168.53 *** 523.150 5.00000 30 0.00010 *** 523.15 5.0000 1475.2 1.0000 0.0000 Y(I) 1.0000 K(I) 14.187 0.000000E+00 0.000000E+00 -0.222043

INPUT DATA K ATM

TWO PHASE TP FLASH SPECIFIED TEMPERATURE SPECIFIED PRESSURE MAXIMUM NO. ITERATIONS CONVERGENCE TOLERANCE

*** RESULTS OUTLET TEMPERATURE K OUTLET PRESSURE ATM HEAT DUTY CAL/SEC OUTLET VAPOR FRACTION PRESSURE-DROP CORRELATION PARAMETER V-L PHASE EQUILIBRIUM : COMP F(I) ETOH 1.0000 BLOCK: B3 MODEL: RSTOIC -----------------------------INLET STREAM: S3 OUTLET STREAM: S4 PROPERTY OPTION SET: SYSOP0 *** IN TOTAL BALANCE MOLE(KMOL/HR) 0.36000 MASS(KG/HR ) 16.5849 ENTHALPY(CAL/S) -5168.53 X(I) 1.0000

IDEAL LIQUID / IDEAL GAS

MASS AND ENERGY BALANCE *** OUT GENERATION RELATIVE DIFF. 0.36000 16.5849 -5393.48 0.0000E+00 0.000000E+00 0.000000E+00 0.417083E-01

*** INPUT DATA *** STOICHIOMETRY MATRIX: REACTION #1: SUBSTREAM MIXED: ETOH -2.00 DEE 1.00 REACTION CONVERSION SPECS: NUMBER= 1

H2O 1.00

26

REACTION #1: SUBSTREAM:MIXED

KEY COMP:ETOH

CONV FRAC: 0.8500 523.150 5.00000 30 0.00010 NO 523.15 5.0000 -224.95 1.0000

TWO PHASE TP FLASH SPECIFIED TEMPERATURE K SPECIFIED PRESSURE ATM MAXIMUM NO. ITERATIONS CONVERGENCE TOLERANCE SIMULTANEOUS REACTIONS GENERATE COMBUSTION REACTIONS FOR FEED SPECIES OUTLET TEMPERATURE OUTLET PRESSURE HEAT DUTY VAPOR FRACTION REACTION EXTENTS: REACTION NUMBER: 1 V-L PHASE EQUILIBRIUM : COMP F(I) ETOH 0.15000 DEE 0.42500 H2O 0.42500 *** RESULTS K ATM CAL/SEC ***

REACTION EXTENT, KMOL/HR: 0.15300 X(I) 0.11451 0.29287 0.59263 Y(I) 0.15000 0.42500 0.42500 K(I) 14.187 15.717 7.7669

BLOCK: B4 MODEL: FLASH2 -----------------------------INLET STREAM: S4 OUTLET VAPOR STREAM: S5 OUTLET LIQUID STREAM: S6 PROPERTY OPTION SET: SYSOP0 *** TOTAL BALANCE MOLE(KMOL/HR) MASS(KG/HR ) ENTHALPY(CAL/S)

IDEAL LIQUID / IDEAL GAS

MASS AND ENERGY BALANCE *** IN OUT RELATIVE DIFF. 0.36000 16.5849 -5393.48 0.36000 16.5849 -5926.00 *** 1.00000 0.82085 30 0.000100 *** 353.91 1.0000 -532.52 0.82085 Y(I) 0.15247 0.49113 0.35640 K(I) 1.0994 4.0264 0.48205 -0.154198E-15 0.330314E-09 0.898622E-01

*** TWO PHASE PV FLASH SPECIFIED PRESSURE ATM VAPOR FRACTION MAXIMUM NO. ITERATIONS CONVERGENCE TOLERANCE OUTLET TEMPERATURE OUTLET PRESSURE HEAT DUTY VAPOR FRACTION

INPUT DATA

*** RESULTS K ATM CAL/SEC

V-L PHASE EQUILIBRIUM : COMP F(I) ETOH 0.15000 DEE 0.42500 H2O 0.42500

X(I) 0.13868 0.12198 0.73934

27

STREAM SECTION S1 S2 S3 S4 S5 S6 ----------------STREAM ID S1 FROM : ---TO : B1 SUBSTREAM: MIXED PHASE: LIQUID COMPONENTS: KMOL/HR ETOH 0.3600 DEE 0.0 H2O 0.0 TOTAL FLOW: KMOL/HR 0.3600 KG/HR 16.5849 L/MIN 0.3529 STATE VARIABLES: TEMP K 298.1500 PRES ATM 1.0000 VFRAC 0.0 LFRAC 1.0000 SFRAC 0.0 ENTHALPY: CAL/MOL -6.645+04 CAL/GM -1442.287 CAL/SEC -6644.478 ENTROPY: CAL/MOL-K -82.7906 CAL/GM-K -1.7971 DENSITY: MOL/CC 1.7004-02 GM/CC 0.7833 AVG MW 46.0690 S2 B1 B2 LIQUID 0.3600 0.0 0.0 0.3600 16.5849 0.3530 298.3732 5.0000 0.0 1.0000 0.0 S3 B2 B3 VAPOR S4 B3 B4 VAPOR S5 B4 ---VAPOR S6 B4 ---LIQUID

0.3600 5.4000-02 4.5056-02 8.9441-03 0.0 0.1530 0.1451 7.8669-03 0.0 0.1530 0.1053 4.7683-02 0.3600 16.5849 51.5132 523.1500 5.0000 1.0000 0.0 0.0 0.3600 16.5849 51.5132 523.1500 5.0000 1.0000 0.0 0.0 0.2955 6.4494-02 14.7307 1.8542 143.0289 3.8821-02 353.9138 1.0000 1.0000 0.0 0.0 353.9138 1.0000 0.0 1.0000 0.0

-6.644+04 -5.169+04 -5.394+04 -5.768+04 -6.651+04 -1442.122 -1121.909 -1170.738 -1157.040 -2313.489 -6643.719 -5168.525 -5393.478 -4734.442 -1191.560 -82.7656 -1.7966 -45.6490 -0.9909 -46.4569 -1.0084 -57.7166 -1.1578 -49.9850 -1.7386

1.6998-02 1.1648-04 1.1648-04 3.4434-05 2.7689-02 0.7831 5.3659-03 5.3659-03 1.7165-03 0.7960 46.0690 46.0690 46.0690 49.8489 28.7498

PROBLEM STATUS SECTION BLOCK STATUS -----------****************************************************************** * * * Calculations were completed normally * * * * All Unit Operation blocks were completed normally * * * * All streams were flashed normally * * * * All Convergence blocks were completed normally * * * ******************************************************************

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VII. Use of Graphical User Interface (GUI) to Run ASPEN Plus Simulations (A) Advantages of the GUI Method While the input-file method is useful for the beginners to quickly learn the language, structure, and computation approach of the ASPEN simulation package, it is seldom used in routine simulations because it is less convenient than the alternate approach, namely, the use of ASPEN Graphical User Interface or GUI that avoids the need to compose the input file explicitly while at the same time permits the use of an expert guidance system. An effective use of ASPEN GUI, however, requires a knowledge of the structure and ground rules of ASPEN which is best learned by the input-file method. Interpretation of simulation results and debugging of program errors becomes much easier with the knowledge gained from the input-file method. With ASPEN GUI, the input file is created by the computer based on the process scheme that the ASPEN user constructs on the computer screen. As with the input-file method, the process scheme is defined by a flowsheet which consists of unit blocks linked by material streams and heat and/or work streams. Each unit block simulates a process or unit operation. Constructing the process scheme on screen is analogous to sketching a flowsheet on paper when one works on an energy-&-material-balance problem in CHE 205. Seeing the process scheme on screen provides for an easy check for any missing link, either a block or stream. Perhaps the single most important advantage of ASPEN PLUS over the input-file method is the built-in guidance of the expert system technology that eliminates the problem of over- or underspecification, which is frequently encountered in the input-file method. The parametric specification of a unit block or stream is achieved by completing a dialog box or form. The expert system technology anticipates all possible combinations of input parameters that will uniquely specify a process scheme; it automatically performs a degree-of-freedom analysis to arrive at precisely the correct number of input specifications. Except for the simplest process schemes, a degree-of-freedom analysis is often complicated and tedious to perform by hand, as would be required in order to determine a priori the right number of input specifications by the input-file method. The built-in guidance of the expert system technology allows one to invoke the Next command-which is available on every electronic form as well as on the window menu bar and toolbar--to complete the next logical input specification or perform the logical step. The Next command appears as a light blue button with the symbol N in it. One can rely almost exclusively on the Next command to complete all required input specifications; however, in the tutorial to follow, you are strongly urged to avoid using the Next command but rather follow exactly the steps outlined below so as not to be side-tracked from the key points being made. After completing the prescribed steps once or twice, you can return and use the Next command to enter the input information in a different sequence. (B) Step-by-Step GUI Instructions for Running an ASPEN Plus Simulation The use of ASPEN GUI will be illustrated by re-working the problems described in Sections III-A and III-B.

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(1) ASPEN GUI Simulation for the First Problem Statement Double click ASPEN GUI on the Nowell Application Launcher. An Aspen Plus Startup window as shown in Figure 1 on the next page will appear over a main window that is not yet activated. One will be asked to select one of two options: Create a New Simulation by either Blank Simulation or Template, or Open an Existing Simulation (by picking a .bkp or .apw or .inp file).

Figure 1. An Aspen Plus Startup window. Select the Blank Simulation option and click the OK button. A Connect to Engine dialog box will appear with a default entry of local PC for Server type. Click the OK button without making any changes. A Connecting to local server message will appear briefly that will be replaced by a dialog box declaring Connection Established. Click the OK button on the dialog box. The Aspen Plus main window that was in a deactivated mode in the background is now activated and it looks like Figure 2 shown on the next page. The window shows a blank flowsheet work space in the center which is flanged on the right and the bottom by vertical and horizontal scroll bars, respectively. Above the work space and on the very top is the title bar with a default filename Simulation 1 that may be changed by clicking the File pulldown menu on the menu bar and choosing the Save option (see Table 7). The title bar has the provisions for minimizing, resizing and closing the main window. Immediately below the title bar is the menu bar and below that, the toolbar. Note the presence of the Next command button ( N ) in the middle of the toolbar. Further below is the drawing toolbar which is immediately above the work space. The 30

various options on the menu bar and toolbar are described in Tables 7 and 8. For the type of simulations we will perform, the default settings on the drawing toolbar are generally satisfactory and there is no special need for the options in the drawing toolbar. We will defer learning about the drawing toolbar features until there is a need for them.

Figure 2. An Aspen Plus window in an activated mode that is ready to receive input data.

Immediately below the horizontal scroll bar underneath the work space are the ASPEN Model Library menu that extends from the right to almost all the way to the left, a select mode button, and options for material streams, heat and work streams. Below that are the prompt area on the left and status indicator on the right. The Model Library menu is described in Table 9. Useful guidance and hint can often be found in the prompt area about the next logical step to take in completing input information on the flowsheet. The status indicator should now read Flowsheet Not Complete in red. Go to the Model Library menu below the work space and click Pressure Changers. A dialog window should appear showing a list of icons with the names Pump, Compr, Mcompr, Valve, Pipe and Pipeline. Click Pump and drag it into the work space and release the mouse button. A square box should appear in the work space with the label B1 PUMP. The word PUMP in the square box may be too small to read easily. It, along with the square box, can be magnified by going to the View pulldown menu and select successively Zoom and Zoom In. Notice that the 31

square box and the characters within it are magnified. A second click on Zoom In will magnify the square further. Conversely, a click on Zoom Out on the View pulldown menu will reduce the square box. An automatic labeling of the block as it is being introduced into the flowsheet gives it the blockid B1". To stop the automatic naming of blocks (or streams, see later), select Options from the Tools pulldown menu and click the Flowsheet tab and deselect the Automatically assign block name with the prefix B option (or, in the case of streams, Automatically assign stream name with the prefix __ option). Note that the prefix B in the dialog box in the above option may be changed to some other letter if an automatic block labeling is desired with a different prefix. Likewise, if an automatic stream labeling is desired with a prefix S, for example, the letter S may be entered into the empty dialog box in the case of Automatically assign stream name with the prefix __ option. In this tutorial, the automatic block labeling with prefix B will be kept and the automatic stream labeling will be given the prefix S in place of no prefix such that the stream names will appear as S1, S2, , as opposed to simply 1, 2,.. . Go to the Stream menu on the left corner of the flowsheet window and click Material Stream and drag it into the work space to connect with the connecting port on the left side of the B1 block. Notice that as soon as a stream is dragged into the work space, the pointer shape changes to + that signifies an insert mode and at the same time the connecting ports on all the blocks light up in red and blue. The red connecting ports are the ones normally used. The blue connecting ports are meant for aqueous product streams when the free water option is picked in a simulation. To connect a stream to a connecting port, simply drag it from the Stream menu into the work space and contact the pointer with the red connecting port. Note that as soon as the contact is made, the red marking transforms into light green and the pointer changes its shape to | that signifies a connect mode. (The other pointer shapes and the operation modes they represent are described in Chapter 4, Defining the Flowsheet, in APLUS 111 User Guide.pdf). Release the mouse button and drag the pointer the desired distance to the left of the B1 block (to define the length of line representing the stream on the flowsheet) and click the mouse button to remove the stream from an active input mode. Notice that the label S1" appears automatically on the stream. The pointer shape should return to its normal select mode indicated by a pointing arrow. If not, right click the mouse to de-select whichever other mode that the mouse may be in. Repeat the process to introduce stream S2, but this time the stream is connected to two ports, first, the product port on the right side of the B1 block and, second, the inlet port on the left side of the B2 block. To straighten out the connection between the blocks and to align the blocks so that the flowsheet will appear neater, click S2 and then right click to invoke a shortcut menu that provides the following options: Input Results Reconcile Analysis Change Stream Class.. 32

Delete Stream Rename Stream Reconnect Source Reconnect Destination Rotate Icon Align Blocks Select the Align Blocks option and notice that S2 is straightened out and B1 and B2 are aligned. By means of this right-click shortcut menu on a selected stream, one can rename the stream (Rename Stream), delete the stream (Delete Stream), connect the stream as a product stream from a block (Reconnect Source), connect the stream as an input stream to a block (Reconnect Destination), specify input data on the stream (Input), review simulation results on the stream (Results), or change the classification of the stream (Change Stream Class..). Similarly, if one selects a block say, B2, and then click the right mouse button, a shortcut menu the following options will be invoked: Input Results Stream Results Change Section Add to Model Library Delete Block Rename Block Rotate Icon Resize Icon Exchange Icon Hide Unplace Icon Center View Thus, by means of the right-click shortcut menu on a selected block, one can rename the block (Rename Block), delete the block (Delete Block), specify input data on the block (Input), review simulation results on the block (Results) and on the product stream(s) of the block (Stream Results), and change the icon or icon size of the block (Resize Icon, Exchange Icon). Returning to the flowsheet, one can repeat similar steps like those taken in connection with stream S2 to introduce stream S3 to connect blocks B2 and B3, stream S4 to connect blocks B3 and B4, and streams S5 and S6 as the overhead and bottom product streams of block B4. The precise number of streams to be connected to a block is indicated by the number of red connecting ports on the block: 2 each in the case of Pump, Heater, RStoic and 3 in the case of Flash2. Addition of stream to the work space should continue until there is no outstanding connecting port (in red) on the flowsheet. The flowsheet connection is now completed and the ASPEN Plus window should look like Fig. 33

3. This is a good time to save the .apw file that is created by the ASPEN GUI with the input data given to it so far. It is a good practice to save often to avoid the possibility of losing your work in the event of your workstation locking up or crashing. Select Save on the File pulldown menu. A Save As dialog window will appear with the default name and file type, Simu1 and .apw, and the default directory specified as C:\Temp. One could accept the default file name but we choose to change it to AspenEx1 and then click the Save button.

Fig. 3. Completed flowsheet connection with labeled blocks and streams for the process scheme.

Input specifications should next be made on the feed stream(s)--only one in this example--and blocks. For input specifications, the provisions on the Data pulldown menu are most helpful and should be used routinely. Select Setup on the Data pulldown menu. After a 10-20-s wait, a Data Browser dialog window will appear with a Global Specifications as the data entry section on the right. Look for the Title dialog box and key in Repeating Simulation 1 Using ASPEN GUI or some other similarly descriptive title. In the Input data dialog box under the Units of measurement section, use the selection arrow to change the default units set from ENG (American engineering) to MET (metric). Note that the entry in the Output results dialog box changes automatically from ENG to MET. Skip the dialog boxes in Global settings section. Click the Description tab (next to the Global tab) on the same data entry section. In the 34

Description dialog box that appears, key in Learning to use ASPEN GUI to re-run AspenEx1 that was previously carried out using the Input-File method or some similar message. Skip the Accounting and Diagnostics tabs. Note that in addition to the data entry section which has already been mentioned, the Data Browser window also shows on the left an input summary table on the completion status of the various input parameters. It should now show check marks ( ) against Setup, Specifications, Simulation Options, Stream Class., Units Sets and Report Options signifying completion of input specifications on these items. On the other hand, the following items each has a symbol of a half empty bottle associated with them: Components, Properties, Streams, Blocks. The symbol signifies that the input specification on each of these items is still incomplete. Click the Components option (with a symbol of a half empty bottle) in the input summary table and then click the Specifications option that appears below it (also with a symbol of a half empty bottle). A Components Selection dialog window should appear on the right. The same dialog window may also be invoked by selecting Components on the Data pulldown menu. Change the default units set from ENG to MET in the dialog box on top. In the first set of dialog boxes for Component ID and Component name, key in ETOH and ETHANOL, respectively, for the ID and registered name of ethanol. Note that the entries conventional and C2H6O-2 appear automatically in the first set of dialog boxes for Type and Formula, respectively. One could have keyed in C2H6O-2 as the registered formula of ethanol in place of its registered name. In the second row of dialog boxes that appear below the first for the ethanol entries, enter DEE and DIETHYL-ETHER, respectively, for the Component ID and Component name of diethylether and notice the automatic entries of conventional and C4H10O-5 under the Type and Formula columns. In the third row of dialog boxes, enter H2O for Component ID of water and notice the automatic entries of conventional, H2O and H2O under the Type, Component name and Formula columns. If one knows neither the registered name (or alias) nor the registered formula of a substance in ASPEN s databanks, one can click the Find button below the entry table to get help. For example, if the registered name and formula of diethylether are unknown, a click the Find button will bring up a Find Name or Formula window with a dialog box for Compound name or formula. The entry of C4H10O will bring up a table of isomers sharing the same chemical formula, along with their registered names (or aliases) and formulae in ASPEN s databanks. One can pick DIETHYL-ETHER and C4H10O-5 from the table. The Components Selection is now completed. Skip the Petroleum, Nonconventional and Databanks tabs to the right of the Selection tab. Note the appearance of the check mark against the Components and Specifications options in the input summary table on the left. Click the Properties option (with a symbol of a half empty bottle) in the input summary table and then click the Specifications option that appears below it (also with a symbol of a half empty bottle). A Global Properties Specification dialog window should appear. The same dialog 35

window may also be invoked by selecting Properties on the Data pulldown menu. Click the selection arrow in the Property method dialog box and scroll down to pick IDEAL from the list that appears. This setting corresponds to Sysop0 or ideal components or mixture assumption. Skip the other dialog boxes. Note the appearance of the check mark against the Properties, Specifications, Properties Methods, and Molecular Structure options in the input summary table. Select Save on the File pulldown menu to save the work. Click the Streams option (again, with a symbol of a half empty bottle) in the input summary table and then click the S1 option that appears below it (also with a symbol of a half empty bottle). You may have to use the vertical scroll bar on the input summary table to bring the Streams and S1 options in view. A Stream S1 Specifications dialog window should appear. The same dialog window may also be invoked by selecting Streams on the Data pulldown menu. Accept the default entries of Temperature and Pressure in the State variables section and Mixed in the Substream name dialog box near the top. Key in 25 in the temperature-value dialog box and use the selection arrow in the temperature-unit dialog box to change K to C. Key in 1 and 0.36, respectively, in the dialog boxes for the pressure value and total flow value, and accept the default units for Pressure and Total flow. In the Composition section, accept the default setting of Mole-Flow in the top dialog box and key in 0.36, 0, 0, respectively, as the component-flow values of ETOH, DEE and H2O under the Value column. Alternatively, one could change the default entry of Mole-Flow to Mole-Frac and then key in 1, 0, 0, respectively, as the mole fraction values of ETOH, DEE and H2O under the Value column. Skip the Flash Options tab to the right of the Specifications tab. Note the appearance of the check mark against the Streams, S1, and Input options in the input summary table, as well as the notable absence of the half-filled bottle symbol against any of the streams S2 through S6. The latter is to be expected because streams S2 through S6 are all product streams that should not be specified by Streams input provisions. Click the Blocks option in the input summary table and then click the B1 option that appears below it. A Block B1 Specifications dialog window should appear for the pump. The same dialog window may also be invoked by selecting Blocks on the Data pulldown menu. In the Pump outlet specification section, select the Discharge pressure option and key in the dialog box to its right the value of 5. In the Efficiencies section below, key in 0.75 and 1, respectively, in the Pump and Driver dialog boxes. Note the appearance of the check mark against B1 and all the options beneath it in the input summary table. Note however that the half-filled bottle symbol remains with the Blocks option since the input specifications are still to be completed on B2, B3 and B4. Click the B2 option in the input summary table to invoke the Block B2 Specifications dialog window for the heater. The same dialog window may also be invoked by selecting Blocks on the Data pulldown menu. Accept the default entries of Temperature and Pressure and key in 250 and 5 as their respective values in their dialog boxes, after changing the temperature unit from K to C. Skip the Flash Options tab to the right of the Specifications tab and note the appearance of the check mark against B2 and all the options beneath it. 36

Click the B3 option in the input summary table to invoke the Block B3 Specifications dialog window for the stoichiometric reactor. The same dialog window may also be invoked by selecting Blocks on the Data pulldown menu. Accept the default entries of Temperature and Pressure and key in 250 and 5 as their respective values in their dialog boxes, after changing the temperature unit from K to C. Click the Reactions tab to the right of the Specifications tab to call up the Reactions specifications window, which appears to accept data entries in its table but actually does not. Click the New.. button below the table to call up the Edit Stoichiometry dialog form. Accept the default value of 1 in the Reaction No. dialog box on the Edit Stoichiometry form. Under the Reactants column, key in ETOH and -2, respectively, in the Component and Coefficient dialog boxes. In the Products column, key in DEE and 1, respectively, in the Component and Coefficient dialog boxes in the first row and H2O and 1, respectively, in the same dialog boxes in the second row. The row order for the DEE and H2O entries may be switched. In the Products generation section, accept the default selection of Fractional conversion, and in the ___ of component ___ string that appears to its right, key in 0.85 and ETOH in the two dialog boxes. The stoichiometry and conversion specifications are now completed. Click either the N or CLOSE button below the data entry table and one is returned to the Reactions specifications window mentioned earlier. This time, however, the window shows completed information in the table on Reaction 1 and the activation of the Edit and Delete buttons that were previously deactivated. These two buttons are located to the right of the New button, which remains activated in case additional input is needed to specify multiple reactions. The Edit and Delete buttons provide options for editing or deleting any of reaction(s) listed in the table. Note the appearance of the check mark against B3 and all options beneath it. Click the B4 option in the input summary table to invoke the Block B4 Specifications dialog window for the flash separator. The same dialog window may also be invoked by selecting Blocks on the Data pulldown menu. Accept the default entries of Temperature and Pressure and key in 76 and 1 as their respective values in their dialog boxes, after changing the temperature unit from K to C. Skip the Flash Options and Entrainment tabs to the right of the Specifications tab. The input specification on B4 is now completed, as evident by the appearance of the check mark against B4 and all the options beneath it. The absence of any option in the input summary table with any outstanding symbol of a half-filled bottle suggests that the input specification for the overall flowsheet may be complete. This is confirmed when the Next command button ( N ) near the upper right corner of the B4 Specifications dialog window (or on the Toolbar) is clicked. A dialog notification window appears with the headline Required Input (is) Complete (is being added) and the following message: All required input is complete. You can run the simulation now, or you can enter more input. To enter more input, select Cancel, then select the options you want from the Data pulldown menu. Run the simulation now? OK button Cancel button 37

The option for entering more input is needed anytime a Flowsheeting Option--such as Design Spec--or a Model Analysis Tools option--such as Sensitivity, Optimization or Case Study--(all under the Data pulldown menu) is invoked. Since none of these options is involved in this case, click the OK button to instruct ASPEN to proceed with the simulation. A Control Panel window appears and the following messages appear in succession: << Loading Simulation Engine Processing Input Specifications . . . . Flowsheet Analysis:

Computation Order for the Flowsheet: B1 B2 B3 B4 Simulation calculations completed . . . . Generating results . . . . Then a Check Results button (in blue) appears on the Control Panel (as well as the main window Toolbar). Click the button and a Data Browser window appears with a Run Status summary table on the left and a Summary Results table on the right. At the top of the Summary Results table is the message to look for in every ASPEN simulation: Calculations were completed normally. At other times, the message may read Calculations were completed with errors (or with warnings). In the latter cases, one would have to debug the problems that cause the errors or warnings. In any case, one can use the << and >> buttons on the Data Browser toolbar that is located immediately above the Summary Results table to review the simulation results on the blocks and streams. Use the >> button to scroll forward and the << button to scroll backward on the various pages of the Summary Results table. Make a final save of the work before closing the ASPEN Plus Aspenex1 window. The flowsheet on screen may be printed in a Landscape (as opposed Portrait) orientation by selecting Page Setup on the File pulldown menu and changing the Orientation setting from a default Portrait to Landscape and then clicking the OK button near the bottom of the dialog window. The report and input files (.rep & .inp), as well as the summary results file (.sum), must be exported to the default directory of ASPEN files, if any of them is to be printed out. Select Export on the File pulldown menu and on the Export dialog window that appears, use the selection arrow in the Save as type dialog box to change the default (*.bkp) setting to the (*.rep & *.inp) setting for the report and input files and the (*.sum) setting for the summary results file. Note that on a Windows 2000 workstation, the default directory for ASPEN files generated by GUI is C:\Temp, not the K Drive. The input, report and summary files may be edited and 38

printed using Notepad, WordPad or Plato. (2) ASPEN GUI Simulation for the Second Problem Statement The ASPEN GUI file generated in the preceding section, Simu1.apw, may be used as a template for this problem. Re-open Simu1.apw using ASPEN GUI and save the file under a different name, say Aspenex2.apw. Select Blocks on the Data pulldown menu and on the Data Browser window that appears, select B4 in the input summary table to invoke the B4 Specifications dialog window. In the top dialog box for a parametric entry, de-select Temperature and select Vfrac instead since, as noted previously in Section IV-B, Vfrac is a much more convenient parameter to use than either temperature or pressure in equilibrium phase analysis. Note that when Temperature is deselected, the entry of 76 C previously associated with it also disappears. Key in an arbitrary trial value of 0.5 in the Vfrac dialog box, since neither Vfrac nor Temperature is known at the start of the simulation. Click the N button near the top right corner of the B4 Specifications window. The Required Input (is) Complete notification window appears, but this time click the Cancel button instead of the OK button because a Design-Spec option is yet to be completed. Select Flowsheeting Options and then Design Spec on the Data pulldown menu. On the Design Spec Object manager window that appears, click the New . . button (instead of trying to enter any data on the Object manager table). On the Create new ID window that appears, accept the default entry of DS-1 (as the name of the Design Spec block) in the Enter ID dialog box by clicking the OK button. A Data Browser dialog window appears for the DS-1 block with the following options listed as tabs directly below the window s toolbar: Define, Spec, Vary, Fortran, Declarations. On the Define window activated by the default selection of the Define option, click the New . . button (again instead of trying to enter any data in the table above the New . . button). A dialog window appears with the heading, Create new variable, and an Enter variable name dialog box. Key in the selected name DEES4 in the dialog box and click the OK button below it. A Variable Definition window appears asking for the specifications of the variable s Category and Reference. In the Category section on the left, change the selection from default All to Streams. In the Reference section on the right, use the selection arrow in the Type dialog box to select Mole-Flow. A Stream dialog box appears automatically below the Type dialog box as soon as the selection of Mole-Flow is made in the Type dialog box; key in or select S4 in the Streams dialog box. A Substream dialog box with the entry of Mixed appears, along with a Components dialog box. Key in or select DEE in the Components dialog box and then click the N button below it. The Define window previously mentioned re-appears, but this time it lists DEES4 as a Fortran variable with the definition: Mole-Flow Stream=S4 Substream=Mixed Component=DEE. The previously deactivated Edit and Delete buttons to the right of the New. . button are now activated so that they can be used to edit or delete any of the defined components listed in the Define table. Click the New . . button again to make a second Define statement. DEES5 may be defined in the same manner as DEES4, with the substitution of stream S4 to S5. The input for the Define segment of the Design Spec block is now completed. 39

Click the Fortran tab two spots to the right of the Define tab in the Data Browser window for the DS-1 block. In the Fortran window that appears, key in the following mathematical expression, R = DEES5/DEES4, in the dialog box for Enter executable Fortran statement , making sure that the expression starts in column 7 or later. If the expression starts in a column earlier than column 7, it will not be recognized as a valid Fortran statement and will be ignored (as will be indicated by the association of a half-filled bottle symbol with the Fortran tab). Click the Spec tab immediately to the right of the Define tab in the Data Browser window for the DS-1 block. In the Design Specification expressions window that appears, key in R, 0.95 and 0.001, respectively, in the Spec, Target and Tolerance dialog boxes. Save the work by selecting Save on the File pulldown menu. Click the Vary tab immediately to the right of the Spec tab in the Data Browser window for the DS-1 block. In the Vary window that appears, select Block-Var in the Type dialog box under the Manipulated variable section on the left, and then select in a follow-up sequence the following entries, B4, Vfrac and Param, in the Block name, Variable and Sentence dialog boxes that appear successively below the Type dialog box as each preceding entry is selected. The Param entry appears automatically in the Sentence dialog box when Vfrac is selected in the variable dialog box. Moving to the Manipulated variable limits section on the right, key in 0 and 1, respectively, in the Lower and Upper dialog boxes. Skip the Report labels and Step size parameters sections that are beneath the limits section. Click the N button near the top right hand corner of the Data Browser window for the DS-1 block. The Required Input (is) Complete notification appears again, but this time the message is true. Click the OK button to let ASPEN proceed with the simulation. A Control panel window appears showing various messages at different stages of the simulation. The messages are similar to the ones mentioned in the preceding section, and eventually the statement, Simulation calculations completed, appears, along with the Check Results button on the Control Panel and the main window Toolbar. A check on the summary results table indicates that the simulation is completed normally with a satisfactory convergence in the Design-Spec block. You should verify that to be the case by running the GUI simulation yourself. Make a final save of the work before exiting the ASPEN GUI window.

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Table 7. Options on the various pulldown menus of the menu bar. Referring to Fig. 1, the pulldown menus running from left to right on the menu bar are File*, Edit*, View*, Data*, Tools*, Run, Flowsheet, Library, Window, Help*. Items marked by * are used frequently and routinely. File* Pulldown Menu Description/Use New* Clear the workspace for a new run. Open* Save* Save As* Open an existing run. Save the current run. Save the current run and give it a new name (to distinguish it from the previous version). Import from a selected directory (e.g., Temp) an ASPEN Backup (.bkp), Template (.apt), or Summary (.sum) file. Export to a selected directory (e.g., Temp) any of the following ASPEN files: Backup (.bkp), Report (.rep), Summary (.sum), Input (.inp), Input with Graphics (.inp), Run Messages (.cpm), Report & Input (.rep & .inp), Report & Summary (.rep & .sum), Flow Driven Dyn Simulation (.dynf & dyn.appdf), P Driven Dyn Simulation (.dynf & dyn.appdf), Flowsheet Drawing (.dxf). Set margins and orientation (portrait or landscape). Preview flowsheet before printing it. Print the current flowsheet on paper or to a file. Choose printer options. Option not available. List of ASPEN .apw files that can be recalled. Leave ASPEN Plus.

Import*

Export*

Page Setup Print Preview Print* Print Setup Send To Recall File List Exit*

Edit* Pulldown Menu Copy*

Description/Use Copy a selected item. 41

Paste* Paste a copied item.. Table 7. Options on the various pulldown menus of the menu bar (continued). Edit* Pulldown Menu Description/Use Paste Special Option not available. Delete* Rename* Select All Insert Links Object Delete a selected stream or block. Rename a selected stream or block. Put all streams and blocks in the flowsheet on a select mode. Insert a New Object or Time Stamp. Option not available. Option not available.

View* Pulldown Menu Description/Use Toolbar Check/uncheck options to display/suppress Data Browser, Simulation Run and Process Flowsheet. Status Bar Model Library* Control Panel* Zoom* Check/uncheck options to display/suppress the Status Bar Check/uncheck options to display/suppress the Model Library. Check/uncheck options to display/suppress the Control Panel. Options to Zoom In* (Enlarge), Zoom Out (Reduce), for a Full View of entire flowsheet, for a Center View of a selected part of flowsheet, Pan, Bookmarks. Check/uncheck options to display/suppress Page Break on flowsheet. Set/reset options for Page Break on flowsheet. Check/uncheck options to display selected current section only. Check/uncheck options to display selected blocks in PFD. Set/reset PFD options for selected blocks. Check/uncheck options to display/suppress data and results on 42

Page Break Preview Reset Page Break Current Section Only PFD Mode Reset PFD Global Data*

streams and blocks in the flowsheet. Table 7. Options on the various pulldown menus of the menu bar (continued). View* Pulldown Menu Annotation OLE Objects Input Summary* History* Report* Description/Use Check/uncheck options for annotation. Check/uncheck options for OLE Objects. Display the input file. Display the history file. Display the report file.

Data* Pulldown Menu Setup* Components*

Description/Use Specify Title, Global Units Set, Description and Report Options. Specify the input/output names and the registered chemical aliases or formulae of substances which will be involved in the simulation. There are provisions for overriding default options for data banks. Specify Global Property Method and possible Pure, Binary, Residue parameters to calculate mixture properties. Specify the thermodynamic conditions (Temp, Pres, or Vfrac), flowrates and compositions of input streams. Display results on product streams after the simulation is completed. Specify the operating conditions of process blocks. Specify the Reactions and Chemistry involved in the flow scheme. Specify the Conv. Options, Tear (recycle stream), Convergence, Conv Order and Sequence. Introduce a Design-Spec block, a Fortran block (external to the Design-Spec block), and options for Transfer, Stream Library, Balance, Adding Input, Pres Relay. Request a Sensitivity study, an Optimization study, a study of the effects of Constraints, a Data Fit, and a Case Study of a systematic variation of some process parameter(s). 43

Properties*

Streams*

Blocks* Reactions Convergence

Flowsheeting Options*

Model Analysis Tools

Results Summary

Display Run Status, Results on Streams, and Convergence Status.

Table 7. Options on the various pulldown menus of the menu bar (continued). Data* Pulldown Menu Expand Input Results Connected Stream Results Data Browser* Description/Use Option is not of general interest. Input data on a selected stream or block. Display results on a selected stream or block. Display results on a connecting stream.

Input, edit or display data/results on streams, blocks and overall flowsheet.

Tools* Pulldown Menu Analysis Retrieve Parameter Results Icon Editor Variable Explorer Next* Options*

Description/Use Option is not of general interest. Option is not of general interest.

Option is not available. Option is not of general interest. Next command Specify options for input data, automatic label of a prefix for a stream or block, and display of results and flowsheet.

Run* Pulldown Menu Settings Run Batch Step

Description/Use Specify run settings. Proceed with the simulation.

44

Reinitialize

Redo calculation such that the next calculation will not start with previous results.

Stop Points Specify stopping points when errors or warnings are detected. Table 7. Options on the various pulldown menus of the menu bar (continued). Run* Pulldown Menu Move To Check Results Load Results Connect to Engine Description/Use Specify the next block to execute. Check summary results and status. Option is not of general interest. Connect to the Simulation Engine if the connection is not established at the beginning of the data input process (not the case on an NT workstation.)

Flowsheet* Pulldown Menu Description/Use Flowsheet Sections* Options to Rename or Delete a selected stream or block, change a flowsheet from a default Global to something else, change a streams classification from a default Conventional to something else, or make current some process modifications. Change Sections Change Stream Class. Reconnect Sources* Reconnect Destinations* Exchange Icons Align Blocks* Change a streams classification. Reconnect a selected stream to its source. Reconnect a selected stream to its source. Exchange icons on a block. Align two blocks connected by a selected stream or straighten out the connection of the selected stream to a block. Reroute a selected stream. Hide the ID, Global Data or Annotation of a selected stream or block. Move a selected block from its current location. 45

Reroute Streams* Hide

Unplace Blocks

Groups Find Object

Option is not available. Find a stream or block on the flowsheet.

The same options can also be invoked by right-clicking the selected streams or blocks. Table 7. Options on the various pulldown menus of the menu bar (continued). Library* Pulldown Menu References Pallette Categories* Add Block Built-In New Save Default Description/Use Call up built-in references. Categories of models listed in the Model Library. Option is not available. Look up existing models in the Model Library. Create a user model. Save default settings.

Window Pulldown Menu Cascade Tile Arrange Icons Normal Workbook Flowsheet as Wallpaper

Description/Use Option is of no general interest. Option is of no general interest Option to arrange icons Option is of no general interest Option is of no general interest Option of no general interest

Process Flowsheet Window* Check/uncheck the automatic display of the Process Flowsheet Window

Help* Pulldown Menu Help Topics* What s This?* For Tech Support

Description/Use Menus of help topics given. For help on selected ASPEN topics picked from menu options. ASPEN hotline given, but AspenTech strongly discourages any 46

of our students or staff use the hotline except for designated staff members. About ASPEN Plus Trade mark and address information on AspenTech.

Table 8. Options on the toolbar. Referring to Fig. 2, the options denoted by the various symbols running from left to right are New*, Open*, Save*, Print*, Copy*, Paste*, Help*, Components*, Physical Properties*, Streams*, Blocks*, Data Browser*, Next*, Run Control Panel*, Start, Step, Stop, Reinitialize*, Check Results*, Detherm Internet. Items marked by * are used frequently and routinely.

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Table 9. Simulation models available on ASPENs model library. Descriptions and input requirements of ASPEN models are provided in APLUS 111 Unit Operation Models.pdf. Category Mixers/Splitters Model Mixer* Unit Operation Represented Mixing of two or more (material or energy) streams to form one product stream (material or energy). Model for a mixer. Splitting of a stream/substream (material or energy) into two or more product streams (material or energy). Model for a stream splitter or a fluid-solid separator. Separation of a feed stream into two product streams using rigorous vapor-liquid or vapor-liquid-liquid equilibrium. Model for a flash unit, a partial vaporizer or condenser. Separation of a feed stream into three product streams using rigorous vapor-liquid or vapor-liquid-liquid equilibrium. Model for a single-stage separator with one vapor and two liquid streams. Separation of a feed stream into two liquid product streams. Model for an oil-water decanter. Separation of a mixture stream into components with no consideration to phase equilibrium. Model for simple-minded component separators. Separation of a mixture stream into two component streams with no consideration to phase equilibrium. Model for a simple-minded 2-component separators. Heating, cooling, total vaporization or total condensation of a feed stream. Model for a heater, cooler, total vaporizer or condenser. Heat exchange between two material streams. Model for a two-stream shell-and-tube heat exchanger. Heat exchange between multiple hot streams and multiple cold streams. Model for a LNG heat exchanger. Air cooling of a hot stream. Model for an air cooler. 48

FSplit SSplt

Separators

Flash2*

Flash3

Decanter

Sep

Sep2

Heat Exchangers Heater*

HeatX* Hetran MHeatX

Aerotran

Table 9. Simulation models available on ASPENs model library (continued). Category Heat Exchangers Model HxFlux Unit Operation Represented Convective heat exchange between a heat source and a heat sink. Model for estimating heat transfer rate. Heat exchange in a shell-and-tube exchanger. Model for a kettle-boiler. Simple distillation of a feed stream into overhead and bottom product streams. Model for a simple distillation column whose reflux ratio or number of stages needs to be determined (design calculation). Similar to DSTWU except that it is used in rating or performance calculation to determine product compositions for specified reflux ratio and number of stages. Simple fractionation of a complex feed stream into overhead and bottom product steams. Model for a crude oil fractionator. Rigorous fractionation of a complex feed stream into overhead and bottom product steams. Model for a distillation column, absorber or stripper. Rigorous fractionation of a complex feed stream in multiple columns. Model for a multi-column distillation system. Similar to RadFrac but designed for petroleum separation. Rate-based, non-equilibrium fractionation of a mixture. Model for a rate-based fractionation column. Liquid-liquid extraction of a solute. Model for an extractor. Batch distillation process. Model for a batch still.

HTRIST

Columns

DSTWU*

DISTL*

SCFrac

RadFrac

MultiFrac

PetroFrac RateFrac

Extract BatchFrac

Reactors

RStoic*

Reaction with known stoichiometry and conversion or extent of reaction. Kinetic data are unknown or unimportant. Reaction with unknown stoichiometry and kinetics but known yield data. 49

RYield

REquil

Simultaneous reaction and phase equilibria.

Table 9. Simulation models available on ASPENs model library (continued). Category Reactors Model RGibbs Unit Operation Represented Simultaneous reaction and phase equilibria based on Gibbs free energy minimization. Rate-controlled reaction in a continuous stirred-flow reactor with known stoichiometry and kinetics. Rate-controlled reaction in a continuous-flow tubular reactor with known stoichiometry and kinetics. Rate-controlled reaction in a batch reactor with known stoichiometry and kinetics. Change of pressure across a pump or hydraulic turbine on a liquid stream. Model for a pump or hydraulic turbine.

RCSTR

RPlug

RBatch

Pressure Changers Pump*

Compr*

Change of pressure across a compressor or turbine on a vapor stream. Model for a compressor or turbine. Change of pressure across a multi-stage compressor or turbine on a vapor stream. Model for a multi-stage compressor or turbine. Pressure drop across a valve. Model for any control valve. Pressure drop across a single segment of pipe. Model for a single pipe segment. Pressure drop across multiple segments of pipeline with different diameters and elevations. Model for a pipeline.

Mcompr

Valve Pipe

Pipeline

Manipulators

Mult DuPl ClChg

Solids

Crystallizer

50

Crusher Screen Table 9. Simulation models available on ASPENs model library (continued). Category Solids Model FabFl Cyclone VScrub ESP HyCyc CFuge Filter SWash CCD Electronic References--all in the Aspen Plus folder under ASPEN 11.1 Documentation 1. APLUS 111 User Guide.pdf--instructions and guidelines for the use of graphical user interface (GUI) and input file methods for running an Aspen Plus simulation. 2. APLUS 111 Input Language.pdf--instructions and guidelines for composing and specifying input file and flowsheet. 3. APLUS 111 Getting Started Process Model.pdf--instructions for building and running an Aspen Plus process simulation model. 4. APLUS 111 Getting Started Petroleum.pdf--instructions for modeling petroleum processes. 5. APLUS 111 Unit Operation Models.pdf--descriptions and input specification requirements of unit models. 6. APLUS 111 Physical Property Data.pdf--data bank for the properties, chemical aliases and formulae of pure substances 7. APLUS 111 Physical Property Methods and Models.pdfdescriptions of thermodynamic properties models & their recommended use. Unit Operation Represented

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