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    Mtbe Unlocked

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    von 47

    PRO/II CASEBOOK

    Methyl Tertiary Butyl


    Ether (MTBE) Plant

    Abstract
    This casebook demonstrates the use of PRO/II in the simulation of the synthesis
    of methyl tert-butyl ether (MTBE). MTBE is of current interest as an octane enhancer
    for reformulated gasolines, and is becoming increasingly important as stricter air
    pollution control measures are implemented. A PRO/II simulation model of an MTBE
    plant is presented here. The process plant includes a reactor and an azeotropic
    distillation column for separation of the MTBE product. A reactive distillation section
    is added to the MTBE azeotropic column in order to increase the overall conversion
    to MTBE. This is followed by the methanol recovery section which includes a
    liquid-liquid extractor. SimScisSM SRKM bank provides a good simulation of the
    VLE fractionators and the VLLE extractor. All product specifications are achieved.
    The thermodynamics successfully predicts the azeotropic removal of methanol from
    the MTBE product stream.

    Feature Highlights
    Petrochemicals Application
    Stoichiometric Reactor Units
    Multi-tray Reactive Distillation Column
    Complex Reaction Kinetic Models
    Liquid-liquid Extraction Column Using VLLE Thermodynamics
    Column Condenser Modeled as an Attached, Rigorous Heat Exchanger
    Column Tray Rating
    Recycle Acceleration Techniques
    Casebook #4, Rev 1. Methyl Tertiary Butyl Ether (MTBE) Plant, March 1995
    PRO/II is a registered mark of SIMULATION SCIENCES INC.
    SIMSCI is a service mark of SIMULATION SCIENCES INC.
    Amberlyst is a trademark of Rohm & Haas
    Copyright 1995, SIMULATION SCIENCES INC. ALL RIGHTS RESERVED

    Customer Service and Support


    Customer Services Address and Phone Numbers
    The telephone numbers of Customer Support are given below:

    Support Center

    Telephone

    Facsimile

    (800) SIMSCI1
    (714) 579-0412

    (714) 579-0354

    (800) 827-7999
    (714) 579-0412

    (714) 579-7468

    81-3-3432-4631

    81-3-3432-4633

    44-161-429-6744

    44-161-480-9063

    58-2-959-8033

    58-2-993-2717

    USA and Canada


    Simulation Sciences Inc.
    601 S. Valencia Ave
    Brea, California 92621

    Pacific Rim
    Simulation Sciences Inc.
    601 S Valencia Ave
    Brea, California 92621

    Japan
    SIMSCI Japan K.K.
    Towa Hamamatsucho Building #203
    2-6-2 Hamamatsucho
    Minato-ku, Tokyo 105, Japan

    Europe/India
    SIMSCI International
    High Bank House, Exchange Street
    Stockport, Cheshire
    United Kingdom SK3 OET

    South America
    SIMSCI Latinoamerica C.A.
    Centro Banaven (Cubo Negro)
    Torre A, PH A-2
    Av. La Estancia, Chuao
    Caracas, 1060, Venezuela

    Introduction
    What is MTBE?
    Methyl tertiary butyl ether (MTBE) is an octane enhancing agent for unleaded motor gasoline.
    Suitable feedstocks for the manufacture of MTBE are mixed butylenes from liquid feed ethylene
    crackers and from fluid catalytic crackers. In some plants, raffinates from butadiene extraction
    or catalytic butane dehydrogenation are used as feed. MTBE synthesis also offers a method of
    selectively removing isobutylene from mixed C4 streams. This enables the recovery of high purity
    1-butene and 2-butene which are superior sulfuric acid alkylation feedstocks.

    Why is MTBE an Important Commodity?


    MTBE has a number of desirable properties that makes it a suitable gasoline additive:
    Table 1: Desirable Properties of MTBE
    Property

    Advantage

    RVP of 8-10 psi


    Low boiling point

    Low vapor pressure results in reduced


    emissions

    RON+MON/2 octane number of ~ 109

    More complete combustion without


    reducing engine power

    Increases front-end octane number (FON)


    of gasoline

    Reduces knocking during acceleration

    Also, the addition of MTBE to gasolines generally implies a reduced aromatic and butane content.
    The current and future demand for MTBE and other oxygenates for reformulated gasoline stems
    from environmental legislation and restrictions on air pollutant levels. Most US refiners have
    elected to use MTBE (and other esters) rather than ethanol (and other alcohols) as their main
    oxygenate for reformulated gasoline. Future US demand for MTBE is expected to grow at a rate
    of over 10% per year for the next 5 years. Recent environmental legislation in the Far East
    (especially Japan and Korea) has resulted in an increased demand for MTBE in those markets.
    In Europe, lead-based gasolines are being phased out, resulting in increasing use of MTBE and
    other octane-enhancing agents.

    Alternative Routes to MTBE Synthesis


    There are two principal processes for MTBE synthesis currently in use. Both produce MTBE by
    reacting isobutylenes with methanol using sulfonic ion-exchange resins as the catalyst. The
    MTBE product is separated in an azeotropic distillation column, and the unreacted methanol is
    recovered and recycled to the MTBE reactor.

    Standard (Hls) Process


    The key feature of this process is the fixed bed MTBE reactor used prior to the azeotropic
    distillation column. Conversions of isobutylene to MTBE are in the range 85-95%. In many plants,
    two reactors are used in tandem, along with recycle, in order to increase the overall conversion
    closer to 99%.

    Ethermax Process 1
    The Ethermax process, developed jointly by UOP Corporation, Koch Engineering, and Hls AG
    utilizes a single fixed-bed reactor followed by a reactive distillation column. In this process, tower
    packing that holds the resin catalyst is placed in a section of the MTBE azeotropic distillation
    tower. The MTBE reaction is completed in the column and the product is separated at the same
    time. The overall conversion of isobutylene to MTBE can be improved to 99% or greater with
    this process, with almost no increase in capital expenditure.

    1 Chemical Engineering Progress, p. 15, Aug. 1991.

    Catalyst
    A common catalyst for the MTBE synthesis process is the Amberlyst 15 polymeric catalyst
    developed by Rohm and Haas. Approximate properties of the commercial form of this catalyst,
    along with suggested operating conditions are provided below. For exact catalyst properties,
    please contact the manufacturer.
    Table 2: Approximate Properties of Amberlyst 15 Catalyst
    Properties
    Physical Form

    Spherical beads

    Ionic Form

    Hydrogen

    Acid Site Concentration

    1.8 meq/ml (4.9 meq/g)

    Moisture Content

    53 %

    Apparent Density

    770 g/l

    Particle Size

    0.35-1.2 mm

    Shrinkage: Wet to methanol


    Wet to MTBE

    4%
    12%

    Porosity

    0.30 cc/g

    Average Pore Diameter

    250 A

    Surface Area

    45 m2/g

    Bulk Density

    48 lb/ft3

    Operating Conditions

    Maximum Temperature

    120 C

    Minimum Bed Depth

    0.61 m

    Flowrate, LHSV

    1-5 hr-1

    Process Outline
    There are numerous variations on MTBE plant designs. In general, an MTBE plant is comprised
    of the following sections:

    Reactor section

    MTBE recovery section2

    Methanol recovery section

    The complete process flow diagram for the MTBE reactive distillation plant model used in this
    simulation is given in Figure 1. The full PRO/II input file for the Ethermax process is given in
    Appendix A.
    Figure 1: MTBE Plant Flowsheet

    2 For the Ethermax process, the MTBE recovery section includes a second reaction zone in the distillation column.

    Process Description
    Reactor Section
    MTBE is manufactured by catalytically reacting isobutylene and methanol in a fixed-bed reactor
    at a moderate temperature and pressure. The reaction is exothermic and reversible, and is
    carried out in the liquid phase over a fixed bed of ion-exchange resin-type catalyst. It is highly
    selective since methanol reacts preferentially with the tertiary olefin.
    In this MTBE process, an isobutylene-rich mixed C4 stream is mixed with fresh methanol and a
    small amount of recycle methanol and fed to the reactor section. The reactors are cooled to
    prolong catalyst life and to minimize the undesirable side reactions such as dimerization of
    isobutylene. Temperatures below 94 C (200 F) are recommended.
    The methanol-to-isobutylene ratio in the reactor feed is kept low to minimize the costs of
    recovering unreacted methanol, and to facilitate the operation of the MTBE column (discussed
    later). Generally, this ratio is maintained close to the stoichiometic (molar) value of unity. Table
    3 contains the reactor feed composition used in this model.
    Table 3: Reactor Feed
    Stream

    Stream No

    C4 Feed

    Temperature

    16 C

    Pressure

    1620 kPa
    Component

    850

    Library Name

    Mole Percent

    N-butane

    NC4

    9.0

    Isobutane

    IC4

    41.0

    1-butene

    1BUTENE

    7.0

    cis 2-butene

    BTC2

    4.0

    trans 2-butene

    BTT2

    6.0

    Isobutylene

    IBTE

    33.0

    MTBE

    MTBE

    0.0

    tert-butanol

    TBA

    0.0

    Water

    H2O

    0.19

    Di-isobutylene (DIB)

    244TM1P

    --------

    Stream

    Stream No

    Methanol Feed

    Temperature

    16 C

    Pressure

    1620 kPa
    Component

    Methanol

    Flowrate (kgmole/hr)
    277.5

    Library Name
    MEOH

    Mole Percent
    100.0

    Stream

    Stream No

    Methanol Recycle

    20

    Temperature

    44 C

    Pressure

    1724 kPa
    Component

    Flowrate (kgmole/hr)

    Flowrate (kgmole/hr)
    4.3

    Library Name

    Mole Percent

    Methanol

    MEOH

    93.02

    Water

    H20

    6.98

    An isobutylene conversion to MTBE of 90 to 93% is easily achieved in the reactor. Overall


    isobutylene conversions higher than those obtained in the standard process can be achieved by
    either recycling a portion of the MTBE column overhead product, or by providing a second reactor
    unit and MTBE column downstream of the first MTBE column. The cost-effectiveness of these
    options vary from plant to plant, but both require greater capital expenditure. In the reactive
    distillation process, no major increase in capital expenditure is required and overall isobutylene
    conversions of over 99% are easily obtained.
    Any water in the reactor feed (from recycle methanol) is instantly converted to t-butanol (TBA).
    Another impurity, di-isobutylene (DIB), is formed by the dimerization of isobutylene. While the
    formation of di-isobutylene and t-butanol should be minimized, their presence in small concentrations in the MTBE product is acceptable since these byproducts also have very high octane
    numbers.
    Table 4 shows the three main reactions used in the stoichiometric reactor model. The base
    component and the fraction converted are also shown.
    Table 4: Reaction Stoichiometry
    Base Component

    Conversion %

    2 (IBTE) = DIB

    Reaction

    IBTE

    0.25

    H2O + IBTE = TBA

    H2O

    100.0

    IBTE + MEOH = MTBE

    MEOH

    93.0

    MTBE Recovery Section


    In the Hls process, the reactor products are processed in the MTBE column where MTBE, along
    with t-butanol (TBA), dimerized butylene (DIB) and a trace amount of methanol, are removed as
    the bottoms product. In the Ethermax process, further reaction of the isobutylene to MTBE takes
    place in a section of the distillation column containing the catalyst resin in tower packing. The
    MTBE is removed as the bottoms product in a manner similar to the standard process. The MTBE
    product is greater than 99.5% pure and requires no further purification.
    The key to operating the MTBE column is to have sufficient amounts of C4s in the column feed
    to form azeotropes with the methanol in the feed. Conversely, if a proportionately large amount
    of methanol is present in the column feed, it may result in breakthrough of methanol with the
    MTBE bottoms product. Therefore, suitable azeotrope formation is possible only when a limited
    excess of methanol is used in the reactor feed. In this manner, unreacted methanol, which has
    a higher boiling point than MTBE, is fractionated away from the MTBE bottoms. The overhead
    product containing non-reactive linear butenes, iso and normal butanes, and unreacted methanol
    and isobutylene, is sent to the methanol recovery section.

    Methanol Recovery Section


    In the methanol recovery section, the MTBE column overhead product is water washed to extract
    methanol. This unit is simulated as a liquid-liquid extraction column. The raffinate, which contains
    less than 10 ppm methanol, is suitable for recovering high purity C4 isomers, or as a feed to an
    alkylation unit.
    The extract phase which contains water, methanol and small amounts of dissolved hydrocarbons
    is warmed and flashed to remove the hydrocarbons. The resultant methanol-water mixture is
    fractionated to recover methanol as the overhead product. The methanol (with a trace of water)
    is recycled to the MTBE reactor. The wash water stream from the bottoms, along with a small
    amount of makeup water, is returned to the water wash column.

    Process Simulation
    The full input for the process simulated here may be found in Appendix A. Fragments of the input
    are shown here to illustrate points of interest.

    Symbols Used
    The symbol

    n
    is used beside the highlighted fragments of the keyword input file. The number n refers to the
    chapter in the PRO/II Keyword Input Manual where detailed explanations of the input data may
    be found. The PRO/II Keyword Input Manual may be obtained from SimSci.

    General Data
    SI units are used. The total calculation sequence is specified. The calculator CAL0 is processed
    before the MTBE column in order to set the reaction factor equal to 1.0 on the first pass through
    the flowsheet. The MBAL keyword on the PRINT statement specifies that an overall mass
    balance be reported in the final output.

    5
    Keyword
    Syntax

    DIMENSION SI, TEMP=C


    PRINT
    INPUT
    = ALL, STREAM
    = COMPONENT, MBAL
    SEQUENCE HX-1 , RX-1, HX-2A, CAL0 , T-1
    , CONVERSION ,
    &
    HX-2B
    , P-1
    , HX-3 ,
    T-2 , HX4A , V-1 , D-1 , P-2 , T-3 ,
    CAL1 , P-4 , HX4B , HX-5 , P-3 , RC-1

    &
    &

    Component Data
    All the components in the simulation are in the PRO/II databank.

    Thermodynamic Data
    The VLE fractionators are simulated well with SimScis modified Soave-Redlich-Kwong (SRKM)
    equation of state method. For this method, PRO/II contains extensive, built-in databanks that
    encompass binary interaction parameter data for the majority of component pairs present in this
    simulation. In this casebook, however, binary interaction data (kijs) are directly supplied for 8
    component pairs to improve the accuracy of the separations in the columns and to demonstrate
    the input syntax.
    Transport property calculations are selected by specifying the TRANSPORT keyword in order
    to use the rigorous heat exchanger model in the MeOH recovery section. The liquid extraction
    unit is simulated using the SRKM method for VLLE thermodynamics with binary interaction data
    again supplied as part of the input. Note that the L1KEY component (i.e., the predominant
    component in the L1 liquid phase) is specified as component 1, n-butane. The L2KEY component
    is specified to be component 10, water. Explicitly specifying the key components eliminates the
    need for PRO/II to find an appropriate immiscible pair, and reduces computation time. Note also
    that each thermodynamic set is given a unique set id number. All the azeotropes are properly
    predicted.

    23.3
    Keyword
    Syntax

    METHOD

    SYSTEM=SRKM, TRANSPORT=PURE, SET=S1


    KVAL
    SRKM 1, 9, 0.046973, 0.126027,0,0,0,0,1,1
    SRKM 3, 8, 0.136,-0.0323,0,0,0,0,1,1
    SRKM 4, 8, 0.136,-0.0323,0,0,0,0,1,1
    SRKM 5, 8, 0.136,-0.0323,0,0,0,0,1,1
    SRKM 6, 8, 0.135525,-0.032271,0,0,0,0,1,1
    SRKM 8, 9,-0.073971,-0.055222,0,0,0,0,1,1
    SRKM 9,10,-0.145000,-0.253000,0,0,0,0,1,1
    SRKM 7,11, 0.05785, -0.0093,-10.144,6.17,0,0,1,1

    METHOD
    KVAL

    SYSTEM(VLLE)=SRKM, L1KEY=1, L2KEY=10, SET=S2


    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM

    1, 9, 0.046973, 0.126027,0,0,0,0,1,1
    3, 8, 0.136,-0.0323,0,0,0,0,1,1
    4, 8, 0.136,-0.0323,0,0,0,0,1,1
    5, 8, 0.136,-0.0323,0,0,0,0,1,1
    6, 8, 0.135525,-0.032271,0,0,0,0,1,1
    8, 9,-0.073971,-0.055222,0,0,0,0,1,1
    9,10,-0.145000,-0.253000,0,0,0,0,1,1
    7,11, 0.05785, -0.0093,-10.144,6.17,0,0,1,1

    Stream Data
    Feed Streams
    The mixed C4 feed stream, and the methanol feed stream are specified in the normal manner,
    using the compositions and stream conditions given in Table 3.

    Recycle Stream
    The composition of the recycle methanol-water stream from the MeOH recovery section is
    estimated initially for the first run through the flowsheet (see Table 3).

    31
    Keyword
    Syntax

    $ RECYCLE STREAM ---- INITIAL GUESS


    PROP
    STRM=20,
    TEMP=44, PRES=1724,

    COMP=8,4.0/10,0.3

    Other Streams
    The amount of wash water in stream 10 (the feed to column T-2) is provided. The temperature
    and pressure of the cooling water stream (CW) for the condenser for column T-3 is provided,
    along with an estimate of the flowrate. An estimated value is given for the flowrate of the make-up
    water stream, MKUP.

    31

    PROP
    PROP
    PROP

    Keyword
    Syntax

    STRM=10,
    TEMP=38,
    STRM=CW,
    TEMP=21,
    STRM=MKUP, TEMP=38,

    PRES=793,
    PRES=690,
    PRES=350,

    COMP=10,375
    COMP=10,100, RATE(V)=75
    COMP=10,500

    Unit Operations
    MTBE Reaction
    The MTBE reaction section of the plant is shown in Figure 2 below.
    Figure 2: MTBE Reaction Section

    With reference to the previous figure, mixed C4s (stream 2) are combined with fresh methanol
    (stream 1) and recycle methanol (stream 20) and pre-heated in a heat exchanger (HX-1) to 43.5
    C. The heated feed (stream 3) is then sent to a conversion reactor (RX-1) which is maintained
    at 55 C by circulating a coolant. The three reactions defined in Table 4 take place in this reactor
    at the specified conversion levels. A pressure drop of 69 KPa through the reactor is also specified.
    The stoichiometries of the major and minor reactions in the MTBE process are provided In the
    RXDATA Category of input:

    48
    Keyword
    Syntax

    $ Reaction Data for Reactors


    $
    RXSET ID=ST1
    REACTION ID=1
    STOIC
    6,-2 / 11,1
    REACTION ID=2
    STOIC
    10,-1 / 6,-1 / 9,1
    REACTION ID=3
    STOIC
    6,-1 / 8,-1 / 7,1

    $ IBTE + IBTE = DIB


    $ H2O

    + IBTE = TBA

    $ IBTE + MEOH = MTBE

    The unit is modeled as a conversion reactor in the Unit Operations Category of input:

    92
    Keyword
    Syntax

    CONREACTOR

    UID=RX-1, NAME=REACTORS
    FEED
    3
    PROD
    L=4
    OPER
    TEMP=55, DP=69
    RXCALC MODEL=STOIC
    RXSTOIC
    RXSET=ST1
    REACTION 1
    BASE COMP=6
    CONV 0.0025
    REACTION 2
    BASE COMP=10
    CONV 1.00
    REACTION 3
    BASE COMP=8
    CONV 0.93

    MTBE Distillation and Recovery


    The MTBE distillation and recovery section of the plant is shown in Figure 3 below.
    Figure 3: MTBE Distillation and Recovery Section

    The reactor product (stream 4) exchanges heat with the MTBE column bottoms product in
    exchanger HX-2. Normally, this would create a thermal calculation loop. However, since the
    temperature of stream 5 is known, this process is modeled by two separate heat exchangers,
    HX-2A and HX-2B as shown in Figure 3. Stream 4 from the reactors is heated to 72 C in HX-2A
    to produce stream 5. The product of column T-1, stream 7, is cooled in exchanger HX2-B to
    produce the MTBE product stream 8. The duty of exchanger HX-2A is defined to be equal to the
    duty in HX-2A. This approach avoids an unnecessary calculation loop since the temperature of
    stream 5 is fixed at 72 C.
    The heated stream 5 is fed to tray 15 of the 30 tray MTBE column (T-1). The MTBE column is
    simulated with the CHEMDIST algorithm using the SIMPLE initial estimate generator (IEG). A
    top pressure of 621 KPa and a column pressure drop of 76.5 KPa are given. The condenser is
    operated at a fixed temperature (TFIX) of 43.5 C and pressure of 621 KPa. The control
    specifications are a bottoms flowrate of 278 kgmoles/h and a reflux ratio of 1.1. The condenser
    and reboiler duties are varied to achieve these specifications.
    The next step is to provide all the information required for specifying the reaction trays in the
    distillation column.

    How is Reactive Distillation Implemented in PRO/II?


    You can visualize the reaction zone of a distillation column as a series of boiling pot reactors.
    On each reaction tray sits a bed of solid catalyst. Each tray is connected to the next in the forward
    direction (down the column) by the flow of liquid from one tray to the next, and in the reverse
    direction by the vapor flow moving up from one tray to the previous tray. See the PRO/II
    Reference Manual (obtainable from your SimSci representative) for detailed information on the
    Reactive Distillation column algorithm.
    For the reactive distillation process, the reaction zone (trays 8 through 13) is specified using the
    RXTRAY keyword. Note that the liquid volume of each of the reaction trays is also specified
    using the LVOL keyword, and that the concentration of the dry catalyst (GCAT, in g/l) is specified
    using a DEFINE statement. A value of 360 g/l is given for GCAT to represent commercial catalyst
    loadings (corresponding to a wet catalyst density of 770 g/l at 53% moisture content ---- see Table
    2). The reaction factor, RXFACT, is used to demonstrate how the reaction rate in the simulation
    model can be varied to match data from an actual plant. For this casebook, RXFACT is set equal
    to 1.0, indicating that the reaction rate has not been adjusted.

    75
    Keyword
    Syntax

    COLUMN

    UID=T-1, NAME=MTBE COLUMN


    PARA
    TRAY=30, CHEM=35
    FEED
    5, 15
    PROD
    OVHD=6, BTMS=7,280
    PSPEC
    TOP=621, DPCOL=76.5
    COND
    TYPE=TFIX, PRES=621, TEMP=43.5
    DUTY
    1,1 / 2,30
    VARY
    DUTY=1,2
    SPEC
    STRM=7,RATE,VALUE=278.0
    SPEC
    RRATIO, VALUE=1.1
    PRINT
    PROP=ALL , COMP=M
    PLOT
    LOG XCOMP=6,6/ 8, 8/ 7, 7/1,1
    ESTI
    MODEL=SIMPLE
    RXTRAY
    ALJX, 8 ,
    13
    LVOL(M3)
    8 , 5.0 / 13, 5.0
    DEFINE GCAT
    AS 360.0
    DEFINE RXFACT AS 1.0

    MTBE Kinetic Model


    The algorithm used for the reactive distillation column model is a Newtonian-based algorithm.
    Therefore, in order to accurately model the MTBE reaction in the distillation column, we need to
    determine not only the reaction rate of the reaction, but also the temperature and composition
    derivatives of the rate. These derivatives may be generated by one of two methods:
    1. Numerically, by an estimation method
    or
    2. Analytically, by an expression based on the reaction rate equation.
    The PRO/II program can automatically generate numerical estimates of the reaction rate
    derivatives. In many cases, this is sufficient. However, for certain types of reactions, the more
    accurate analytical derivatives provide better solutions. These are:
    Reversible reactions
    or
    Exothermic reactions
    or
    Reactions where the equilibrium is sensitive to temperature
    The MTBE reaction satisfies all three criteria. The reaction rate expression and its analytical
    derivatives can be easily and readily entered by the user in the Procedure Data category of input.
    The MTBE reaction rate expression used in this simulation model is based on the rate expression
    described in a paper by Al-Jarallah et al3. In this casebook, we will detail how to enter the reaction
    rate and the associated analytical derivatives for the MTBE reaction.
    First, in the Reaction Data category of input, the stoichiometry of the forward reaction is given
    (IBTE + MEOH = MTBE) and the base component is defined to be MEOH. The kinetic data will
    be provided later on in the Procedure Data category of input using FORTRAN-like language as
    the procedure named ALJD.

    75
    Keyword
    Syntax

    RXSET ID=ALJX
    REACTION ID=ALJ0
    STOICH 6, -1/8, -1/7, 1
    BASE COMP=8
    KINETIC PROCEDURE=ALJD, POSITION=1

    The reaction rate equation described by Al-Jarallah takes into account the forward and the
    reverse reaction. We have modified Al-Jarallahs rate equation for this casebook to simulate the
    effect of catalyst loading on the reaction rate. This was achieved by removing the catalyst terms
    from the concentration terms. The modified reaction rate is given by:
    1.5

    CC

    CAC0.5

    B
    Keq

    rs = ksKa
    1.5
    (1 +KACA +KBCb))

    (1)

    where:
    ks = surface reaction rate constant = 1.2x1013exp(- 87900/RT) in (gmole/g catalyst)1.5/hr (1a)
    KA = equilibrium adsorption constant = 5.1x10-13exp(97500/RT) in g catalyst/gmole
    (1b)
    KC = equilibrium adsorption constant = 1.6x10-16exp(119000/RT) in g catalyst/gmole
    (1c)
    Keq = equilibrium constant
    CA = IBTE concentration in mole/l
    CB = MEOH concentration in mole/l
    CC = MTBE concentration in mole/l
    3 Al-Jarallah, A.M., M.A.B. Siddiqui, and A.K.K. Lee, 1988, Kinetics of Methyl Tertiary Butyl Ether Synthesis Catalyzed by Ion Exchange

    Resin, Can. J. Chem. Eng., 66, 802-807.

    10

    Kinetic Data
    In the Procedure Data category of input, the PROCEDURE type of RXKINETIC is selected to
    denote that the procedure will be used in the Reactive Distillation column model. In addition,
    process data, and real and integer variables are defined:

    47

    PROCEDURE DATA

    Keyword
    Syntax

    PROCEDURE(RXKINE) ID=ALJD,NAME=Al-Jarallah
    PDATA
    GCAT , RXFACT
    REAL
    KS
    , KA
    , KC
    , KALJ , KREH1 , KREH2 , KIZQ , KEQREF
    INTEGER IBTE , MEOH , MTBE

    Next, the indices for the components are set, a value is given for the gas constant in J/gm-mole
    K, and the basis for the temperature values in the procedure is set to an absolute basis. In
    addition, the temperature and composition rate derivatives are initially set equal to zero.
    CODE
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $

    INITIALIZE DATA:
    SET INDEXES FOR COMPONENTS
    DEFINE GAS CONSTANT IN Joules/gm-mole K
    Note: R could have been retrieved in input units by R=RGAS.
    However, since the reaction basis wont change, and
    RGAS will change with the default units, this
    eliminates one possible source of error.
    Initialize the local variable TK to the absolute temperature.
    Note: The temperature basis for the flowsheet must be Centigrade
    or Kelvin.
    Set temperature and composition derivatives to zero.

    1000

    IBTE
    = 6
    MTBE
    = 7
    MEOH
    = 8
    R
    = 8.314
    TK
    = RTABS
    DO 1000 I1 = 1,NOR
    DRDT(I1)
    = 0.0
    DO 1000 I2 = 1,NOC
    DRDX(I2,I1) = 0.0

    The surface reaction rate constant, ks, and the equilibrium adsorption constants, KA, and KB,
    are calculated using the expressions given previously as (1a), (1b), and (1c).
    KS
    KA
    KC

    = 1.2E+13*EXP(-87900.0/(R*TK))
    = 5.1E-13*EXP( 97500.0/(R*TK))
    = 1.6E-16*EXP(119000.0/(R*TK))

    Next, the derivatives of these constants are computed and are used later on in calculating the
    rate derivatives.
    $
    DKSDT =
    DKADT =
    DKCDT =

    KS
    KA
    KC

    *
    87900.0 / R / (TK*TK)
    * (-1.0) * 97500.0 / R / (TK*TK)
    * (-1.0) * 119000.0 / R / (TK*TK)

    Then the bulk concentration of components A, B, and C per gram of catalyst (RHOA, RHOB,
    and RHOC) are determined from the liquid mole fractions of the components (XLIQ), the density
    of the liquid, and the catalyst loading (GCAT) in g/l. Note that the liquid density, DENS, obtained
    directly from PRO/II using the predefined variables, RLMRAT and RLVRAT, is in the user-specified units of kg-moles/m3 (SI units). Our basis for calculations is gm-moles/l and the conversion
    factor between these kg-moles/m3 and gm-moles/l is 1.0. Also, note that the value of GCAT used
    here is 12.4 g/l. This value is used because it is the catalyst loading at which data for the
    Al-Jarallah rate equation was collected.

    11

    GCATX = 12.4
    DENS=RLMRAT/RLVRAT
    RHOA=(XLIQ(MEOH)*DENS/GCATX)
    RHOB=(XLIQ(IBTE)*DENS/GCATX)
    RHOC=(XLIQ(MTBE)*DENS/GCATX)

    Expressions for the equilibrium constant and its derivative as functions of temperature are
    provided based on equilibrium data published by Al-Jarallah et al.
    KALJ

    = EXP(-17.31715+(7196.776/TK))

    $
    DKALJDT =

    KALJ

    * 7196.776 / (TK*TK)

    Then the reaction rate and rate derivatives with respect to temperature and composition are
    determined.
    $
    $ -------- Calculate reaction rate and derivatives by terms
    $ -------Units - RATE - gram-mole / gram catalyst / hr.
    $
    $
    Denominator & derivatives.
    $
    RDEN
    = 1.0 + ( KA*RHOA
    ) +
    0.0
    + ( KC*RHOC
    )
    DRDDT
    =
    RHOA*DKADT
    +
    0.0
    +
    RHOC*DKCDT
    DRDDME =
    KA/GCATX*DENS
    DRDDIB =
    0.0
    DRDDMT =
    KC/GCATX*DENS
    $
    $
    First factor in rate equation.
    FACT1
    = KS
    *KA/RDEN
    DFAC1DT = DKSDT*KA/RDEN + KS*DKADT/RDEN - KS*KA/RDEN**2 * DRDDT
    $
    $
    Second factor in rate equation.
    FACT2
    = RHOA*RHOB**0.5 - RHOC**1.5/KALJ
    DFAC2DT =
    0.0
    + RHOC**1.5/KALJ**2 * DKALJDT
    $
    $
    Combine terms to calculate rate and derivatives.
    $
    $ ---Rate equation (rate per one gram of catalysis).
    RATE
    =
    FACT1
    *
    FACT2
    $
    $ ---Rate temperature derivative.
    DRDT(1) = DFAC1DT
    *
    FACT2
    &
    +
    FACT1
    *
    DFAC2DT
    $

    ----

    Rate composition derivatives.


    DRDX(MEOH,1) = -KS*KA/RDEN**2
    +
    FACT1
    DRDX(IBTE,1) = -KS*KA/RDEN**2
    +
    FACT1
    DRDX(MTBE,1) = -KS*KA/RDEN**2
    FACT1

    * DRDDME *
    FACT2
    &
    * (RHOB**0.5/GCATX*DENS)
    * DRDDIB *
    FACT2
    &
    * (RHOA/2.0/RHOB**0.5/GCATX*DENS)
    * DRDDMT *
    FACT2
    &
    * (1.5* RHOC**0.5/GCATX/KALJ*DENS)

    It is important to note, however, that the rate and rate derivatives calculated above are computed
    on a basis of 1 gram of catalyst. The reactive distillation algorithm requires that these values
    (RRATES, DRDT, and DRDX) be supplied on a unit reaction volume basis. Therefore, the
    rate and rate derivatives are multiplied by the grams of catalyst per unit volume, GCAT.

    12

    $
    $ -------- Convert rate equation and derivatives to a straight volume basis
    $ -------- by multiplying the base rate by the grams of catalyst/unit volume.
    $ -------- The rate is returned in input units, kg-moles/cubic meter/hour.
    $
    RRATES(1)
    = GCAT * RXFACT * RATE
    $
    DRDT(1)
    = GCAT * RXFACT * DRDT(1)
    $
    DRDX(MEOH,1) = GCAT * RXFACT * DRDX(MEOH,1)
    DRDX(IBTE,1) = GCAT * RXFACT * DRDX(IBTE,1)
    DRDX(MTBE,1) = GCAT * RXFACT * DRDX(MTBE,1)
    RETURN

    Once the column is converged, the top and bottom product compositions are known. Exchanger
    (HX-2B) is now simulated for heat exchange between the column feed (see HX-2A) and the
    bottom product (stream 7). The duty in this exchanger is set equal to the duty in exchanger
    HX-2A. The cooled hot side fluid is the MTBE product (stream 8).
    Pump P-1 pumps the liquid distillate (stream 6) at a pressure of 827 KPa to the methanol recovery
    section.

    81

    HX

    UID=HX-2B, NAME=FEED-BTMS-B
    HOT
    FEED=7, L=8, DP=34.5
    DEFINE DUTY AS HX=HX-2A DUTY

    PUMP

    UID=P-1, NAME=T-1 OVHD


    FEED
    6
    PROD
    L=6P
    OPER
    PRES=827, EFFI=65

    Keyword
    Syntax

    52
    Keyword
    Syntax

    A calculator (CONVERSION) is set up to compute the conversions of IBTE and MEOH to MTBE
    in the reactive distillation column itself.

    121
    Keyword
    Syntax

    & Calculate RXDIST conversions.


    CALCULATOR UID=CONVERSION, NAME=CONVERSION OF IBTE-MEOH TO MTBE
    RESULT 1 , IN - MEOH
    / 2 , IN - IBTE
    / 3 , IN - MTBE
    4 , OUT - MEOH
    / 5 , OUT - IBTE
    / 6 , OUT - MTBE
    20 , IBTE CONV
    /21 , MEOH CONV
    DEFINE P(1) AS STREAM=4
    RATE(M) COMP=8
    $ MEOH
    DEFINE P(2) AS STREAM=4
    RATE(M) COMP=6
    $ IBTE
    DEFINE P(3) AS STREAM=4
    RATE(M) COMP=7
    $ MTBE
    DEFINE P(4) AS STREAM=6
    RATE(M) COMP=8
    $ MEOH
    DEFINE P(5) AS STREAM=6
    RATE(M) COMP=6
    $ IBTE
    DEFINE P(6) AS STREAM=6
    RATE(M) COMP=7
    $ MTBE
    DEFINE P(7) AS STREAM=7
    RATE(M) COMP=8
    $ MEOH
    DEFINE P(8) AS STREAM=7
    RATE(M) COMP=6
    $ IBTE
    DEFINE P(9) AS STREAM=7
    RATE(M) COMP=7
    $ MTBE
    PROCEDURE
    $ ----LOAD RATES
    R( 1) = P( 1)
    R( 2) = P( 2)
    R( 3) = P( 3)
    R( 4) = P( 4) + P( 7)
    R( 5) = P( 5) + P( 8)
    R( 6) = P( 6) + P( 9)
    $ ----CALCULATE CONVERSION
    R(20) = ( R(2) - R(5) ) / R(2)
    R(21) = ( R(1) - R(4) ) / R(1)
    $ ----DISPLAY RESULTS
    DISPLAY R( 1: 9 )
    DISPLAY R( 20:21 )
    RETURN

    / &
    / &

    13

    Methanol Recovery
    The methanol recovery section of the process is shown in Figure 4.
    Figure 4: Methanol Recovery Section

    The methanol-C4s azeotrope (stream 6P) is delivered by pump P-1 to heat exchanger HX-3
    where it is cooled to 38 C against cooling water (CW). The exchanger also calculates the utility
    (CW) requirement given a CW delivery temperature of 16 C and a return temperature of 32 C.
    The cooled process stream is fed to the bottom of the water wash column (T-2).

    81

    HX

    UID=HX-3, NAME=COOLER
    HOT
    FEED=6P, L=9, DP=34.5
    OPER
    HTEMP=38
    UTIL
    WATER, TIN=16, TOUT=32

    COLUMN

    UID=T-2, NAME=WATER WASH


    PARA
    TRAY=5, LLEX=25
    FEED
    9,5 / 10,1
    PROD
    OVHD=11, BTMS=12,185
    PSPEC
    TOP=792
    ESTI
    MODEL=SIMPLE
    METHOD SET=S2

    Keyword
    Syntax

    79
    Keyword
    Syntax

    Column T-2 is simulated as a liquid-liquid extractor with 5 theoretical trays. Recirculating wash
    water is fed to the top of the column. A top pressure specification of 792 KPa is given. This
    column uses the VLLE SRK thermodynamic set (S2) defined previously in the Thermodynamic
    Data Category of the input file.
    The raffinate leaves the top of the column (stream 11) and contains the unreacted and nonreactive C4s. The extract phase (stream 12) exits at the bottom. It enters the cold side (HX4A)
    of the feed-bottoms heat exchanger where it is warmed to 99 C against the recycle wash water
    (stream 21) which in turn is cooled (in unit HX-4B described later on).

    81
    Keyword
    Syntax

    14

    HX

    UID=HX4A, NAME=FEED-BTMS
    COLD
    FEED=12, L=13, DP=34.5
    OPER
    CTEMP=99

    Valve V-1 drops the pressure of the heated methanol-water stream (13) to 241 KPa generating
    a mixed phase stream (14) which is adiabatically flashed in unit D-1. The vapor phase (stream
    15) containing the dissolved hydrocarbons which have been released is vented as a flare gas;
    the liquid phase (stream 16) is pumped (P-2) to the methanol column to recover methanol.

    53

    VALVE

    UID=V-1, NAME=VALVE
    FEED
    13
    PROD
    M=14
    OPER
    PRES=241

    FLASH

    UID=D-1, NAME=SEPARATOR
    FEED
    14
    PROD
    L=16, V=15
    ADIA

    PUMP

    UID=P-2, NAME=FEED PUMP


    FEED
    16
    PROD
    L=17
    OPER
    EFFI=65, PRES=690

    Keyword
    Syntax

    51
    Keyword
    Syntax

    52
    Keyword
    Syntax

    The methanol column (T-3) is simulated with 20 theoretical trays. The feed (stream 17) enters
    on tray 10. The column top pressure is 138 KPa; the pressure drop through the column is 34.5
    KPa. A TFIX type condenser operating at 30 C and 103.5 KPa is specified. The separation of
    methanol from water is readily solved using the I/O algorithm and conventional IEG. The
    performance specifications are 99.5% recovery of methanol in the overhead product and 99.95%
    recovery of water in the bottoms product. Tray rating calculations are done for this column for
    610 mm diameter sieve trays throughout the column.

    72

    COLUMN

    Keyword
    Syntax

    UID=T-3, NAME=MEOH COLUMN


    PARA
    TRAY=20, IO=10
    FEED
    17,10
    PROD
    OVHD=19, BTMS=18,182
    PSPEC
    TOP=138, DPCOL=34.5
    DUTY
    1,1 / 2,20
    COND
    TYPE=TFIX, PRES=103.5, TEMP=30
    VARY
    DUTY=1,2
    ESTI
    MODEL=CONV, RRATIO=10
    SPEC
    STRM=19, COMP= 8, RATE, DIVIDE, &
    STRM=17, COMP= 8, RATE, VALUE=0.995
    SPEC
    STRM=18, COMP=10, RATE, DIVIDE, &
    STRM=17, COMP=10, RATE, VALUE=0.9995
    TRATE
    SECTION(1)=2,19, SIEVE, DIAMETER=610

    A calculator (CAL1) computes the total loss of water as a result of carry over with the C4s (stream
    11), the vent gas (stream 15) and by consumption in the reactor. This total quantity is the amount
    of make-up water required. The flowrate of the make-up water stream (MKUP) is established
    through a procedure call to the PRO/II stream function SRXSTR.

    121
    Keyword
    Syntax

    CALC

    UID=CAL1, NAME=MAKEUP
    SEQUENCE STREAM=MKUP
    DEFINE P(1) AS STRM=11, COMP=10, RATE
    DEFINE P(2) AS STRM=15, COMP=10, RATE
    DEFINE P(3) AS STRM=19, COMP=10, RATE
    PROCEDURE
    R(1) = P(1) + P(2) + P(3)
    CALL SRXSTR(SMR,R(1),MKUP)
    RETURN

    $
    $
    $

    H2O IN C4S
    H2O IN FLARE GAS
    H2O TO REACTOR

    Pump P-4 pumps the recovered wash water from the methanol column bottoms combined with
    make-up water as stream 21 to heat exchanger HX4B. This unit represents the hot side of the exchanger
    HX-4 (see HX-4A described previously) and calculates the exit temperature for stream 22.

    15

    Trim cooler (HX-5) further cools the wash water (stream 22) to the desired temperature of 38 C
    before it (stream 10) goes back to the water wash column. At this stage, the first recycle loop
    between unit T-2 (water wash column) and HX-5 (trim cooler) is closed.
    The second recycle loop between unit HX-1 (feed heater) and P-3 (recycle pump) is closed when
    the pump P-3 recycles the overhead (stream 19) from the top of the methanol column (T-3) to
    the reactor section.
    Then, as an illustrative example, an HXRIG module is used to rigorously rate the methanol
    column condenser. This rigorous heat exchanger is modeled as an attached heat exchanger to
    column T-3. This unit takes as its input the exchangers mechanical data such as shell and tube
    dimensions, tube layout pattern, the baffle cut and shell and tube side nozzle sizes. A fouling
    factor of 0.00035 m2-K/kW is used for the condenser cooling water side. The ZONES option is
    selected to determine where phase changes occur in the exchanger. An extended data sheet is
    printed in the output.

    52

    PUMP

    UID=P-4, NAME=WATER PUMP


    FEED
    18,MKUP
    PROD
    L=21
    OPER
    EFFI=65, PRES=862

    HX

    UID=HX4B, NAME=FEED-BOTS
    HOT
    FEED=21, L=22, DP=34.5
    DEFINE DUTY AS HX=HX4A, DUTY

    HX

    UID=HX-5, NAME=COOLER
    HOT
    FEED=22, L=10, DP=34.5
    OPER
    HTEMP=38

    PUMP

    UID=P-3, NAME=RECYCLE PUMP


    FEED
    19
    PROD
    L=20
    OPER
    PRES=1724, EFFI=65

    HXRIG

    UID=RC-1, NAME=T-3 COND


    TYPE
    TEMA=AES
    SHELL
    ID=381
    TUBES
    OD=19, BWG=14, LENGTH=4.75, PASS=2, &
    PATTERN=90, PITCH=25.4, FOUL=0.00035, FEED=CW, L=WOUT
    BAFFLE CUT=0.18
    TNOZZLE ID=102, 102
    SNOZZLE ID=152, 102
    PRINT
    EXTENDED , ZONES
    ATTACH COLUMN=T-3, TYPE=CONDENSER

    Keyword
    Syntax

    81
    Keyword
    Syntax

    81
    Keyword
    Syntax

    52
    Keyword
    Syntax

    82
    Keyword
    Syntax

    Finally, the beginning and ending units for the two recycle loops are defined, and the Wegstein
    recycle acceleration method is chosen to speed up the convergence.

    134
    Keyword
    Syntax

    16

    RECYCLE DATA
    ACCEL
    LOOP
    LOOP

    TYPE=WEGS
    NO=1, START=T-2, END=HX-5
    NO=2, START=HX-1, END=P-3

    Technical Results
    The overall mole balance for a 200,000 metric tonne per day MTBE plant using the reactive
    distillation process is shown in Table 5.
    Table 5: Overall Mole Balance for a 200,000 TPY MTBE Plant (Ethermax Process) (kg-mol/hr)
    Material
    C4s

    FEEDS

    PRODUCTS

    Feed

    Methanol

    Water
    Makeup

    MTBE
    Product

    Unreacted
    C4s

    Flare Gas

    76.50

    -----

    -----

    trace

    76.50

    0.003

    348.50

    -----

    -----

    -----

    348.49

    0.012

    1-butene

    59.50

    -----

    -----

    -----

    59.50

    trace

    cis 2-butene

    34.00

    --------

    --------

    trace

    34.00

    trace

    trans 2-butene

    51.00

    --------

    --------

    trace

    51.00

    trace

    280.50

    --------

    --------

    --------

    2.26

    --------

    MTBE

    --------

    --------

    --------

    277.35

    trace

    --------

    Methanol

    --------

    277.5

    --------

    0.11

    trace

    0.001

    tert-butanol

    --------

    --------

    --------

    0.19

    --------

    --------

    Water

    --------

    --------

    0.61

    --------

    0.41

    0.011

    Di-isobutylene

    --------

    --------

    --------

    0.35

    --------

    --------

    850.00

    277.5

    0.61

    278.00

    572.16

    0.03

    N-butane
    Iso-butane

    Isobutene (IBTE)

    TOTAL

    Results Analysis
    The results of this simulation shown above indicate that the overall conversion of IBTE is 99.2%
    with a selectivity to MTBE of 99.7%. In the reactive distillation column itself, 87.2% of the IBTE
    fed to the column is converted to MTBE. The MTBE product is 99.77% pure and needs no further
    purification.
    There are a number of factors that affect the overall conversion rate of IBTE. Some of these are:
    Methanol to IBTE ratio
    Number of reaction trays
    Type of catalyst used
    Note, however, that while the IBTE conversion in the conversion reactors increase as the
    MEOH:IBTE ratio is increased, the overall IBTE conversion reaches a maximum, then decreases
    as the MEOH:IBTE ratio is increased. This is due to the fact that more MTBE product is carried
    upward through the column stripping section into the reaction trays. This promotes the reverse
    reaction of MTBE to methanol and IBTE, thus reducing the overall conversion of IBTE.

    Output Results
    Selected results are attached. These include reactor RX-1, rigorous exchanger RC-1 zones
    analysis, MTBE column T-1 (reactive distillation), tray rating results for methanol column T-3,
    and stream molar component rates for selected streams.

    17

    Additional References
    1. Hydrocarbon Processing, Vol. 61, No. 9, p.177, Sept. 1982.
    2. Bitar, L.S., E. A. Hazbun, and W. J. Piel, MTBE Production and Economics, Hydrocarbon
    Processing, Vol. 63, No. 10, pp. 63-68, Oct. 1984.
    3. Hutson, T., et al., in Handbook of Chemicals Production Processes, Ed. Robert A. Meyers,
    McGraw-Hill Book Company, New York, Chap. 1.12, 1986.
    4. Friedlander, R.H., in Handbook of Chemicals Production Processes, Ed. Robert A.
    Meyers, McGraw-Hill Book Company, New York, Chap. 1.13, 1986.
    5. Jacobs, R., and R. Krishna, 1993, Multiple Solutions in Reactive Distillation of Methyl
    tert-Butyl Ether Synthesis, Ind. Chem Res., 32(8).
    6. Hydrocarbon Processing, Vol. 69, No. 10, pp.29,31,33,44, Oct. 1990.
    7. Oil & Gas J., Mar. 25, 1991, pp.26-29.
    8. Shah, V.B., D. Bluck, J. W. Kovach III, R. Parikh, and R. Yu, 1994, The Sensitivity of the
    Design and Operability of the MTBE Processs with Respect to Changes in Reaction
    Parameters and Process Configurations, paper presented at the Refining LNG and Petrochemasia 94 Conference in Singapore, December 7-8 1994.

    18

    Appendix A
    Keyword Input File ---- Reactive Distillation (Ethermax) Process
    TITLE

    PROJECT
    = MTBECASEBOOK ,
    PROBLEM
    = MTBE PLANT
    ,
    USER
    = SIMSCI
    ,
    DATE
    = Mar95

    &
    &
    &

    DIMENSION SI, TEMP=C


    PRINT
    INPUT
    = ALL
    ,
    STREAM
    = COMPONENT
    ,
    MBAL
    SEQUENCE HX-1 , RX-1, HX-2A ,
    CAL0 , T-1
    , CONVERSION ,
    HX-2B
    , P-1
    , HX-3 ,
    T-2 , HX4A , V-1 , D-1 , P-2 , T-3 ,
    CAL1 , P-4 , HX4B , HX-5 , P-3 ,
    RC-1

    &
    &
    &
    &
    &
    &
    &

    COMP DATA
    LIBID

    1,NC4
    2,IC4
    3,1BUTENE
    4,BTC2
    5,BTT2
    6,IBTE
    7,MTBE
    8,MEOH
    9,TBA
    10,H2O
    11,244TM1P,,DIB

    /
    /
    /
    /
    /
    /
    /
    /
    /
    /

    &
    &
    &
    &
    &
    &
    &
    &
    &
    &

    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $

    N-BUTANE
    I-BUTANE
    BUTENE-1
    CIS BUTENE-2
    TRANS BUTENE-2
    ISO BUTENE
    METHYL TERTIARY BUTYL ETHER
    METHANOL
    TERT BUTYL ALCOHOL
    WATER
    DI-ISO BUTYLENE & ISOMERS

    THERMO DATA

    METHOD
    KVAL

    SYSTEM=SRKM, TRANSPORT=PURE, SET=S1


    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM

    METHOD
    KVAL

    1, 9, 0.046973, 0.126027,0,0,0,0,1,1
    3, 8, 0.136,-0.0323,0,0,0,0,1,1
    4, 8, 0.136,-0.0323,0,0,0,0,1,1
    5, 8, 0.136,-0.0323,0,0,0,0,1,1
    6, 8, 0.135525,-0.032271,0,0,0,0,1,1
    8, 9,-0.073971,-0.055222,0,0,0,0,1,1
    9,10,-0.145000,-0.253000,0,0,0,0,1,1
    7,11, 0.05785, -0.0093,-10.144,6.17,0,0,1,1

    SYSTEM(VLLE)=SRKM, L1KEY=1, L2KEY=10, SET=S2


    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM
    SRKM

    1, 9, 0.046973, 0.126027,0,0,0,0,1,1
    3, 8, 0.136,-0.0323,0,0,0,0,1,1
    4, 8, 0.136,-0.0323,0,0,0,0,1,1
    5, 8, 0.136,-0.0323,0,0,0,0,1,1
    6, 8, 0.135525,-0.032271,0,0,0,0,1,1
    8, 9,-0.073971,-0.055222,0,0,0,0,1,1
    9,10,-0.145000,-0.253000,0,0,0,0,1,1
    7,11, 0.05785, -0.0093,-10.144,6.17,0,0,1,1

    STREAM DATA

    19

    PROP
    PROP
    PROP
    PROP
    $
    $
    $
    $

    STRM= 1,
    STRM= 2,
    RATE=850,
    STRM=10,
    STRM=20,

    TEMP=16,
    TEMP=16,
    NORMALIZE
    TEMP=38,
    TEMP=44,

    PRES=1620,
    PRES=1620,

    COMP=8,277.5
    COMP=9/41/7/4/6/33, &

    PRES=793,
    PRES=1724,

    COMP=10,375
    COMP=8,4.0/10,0.3

    INCREASE MTBE COLUMN CONDENSER COOLING WATER FLOWRATE


    PROP
    PROP
    PROP
    NAME

    STRM=CW,
    TEMP=21, PRES=690,
    STRM=CW,
    TEMP=21, PRES=690,
    STRM=MKUP, TEMP=38, PRES=350,
    1, MEOH FEED
    6, T-1 OVHD
    15, FLARE GAS

    COMP=10,100, RATE(V)=75
    COMP=10,100, RATE(V)=175
    COMP=10,500

    / 2, OLEFINS
    / 20, MEOH RECYC
    / 8, MTBE
    / 11, C4S
    / MKUP,MKUP WATER

    / &
    / &

    RXDATA
    $
    $ Reaction Data for Reactors
    $
    RXSET ID=ST1
    REACTION ID=1
    STOIC
    6,-2 / 11,1
    REACTION ID=2
    STOIC
    10,-1 / 6,-1 / 9,1
    REACTION ID=3
    STOIC
    6,-1 / 8,-1 / 7,1
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $

    $ IBTE + IBTE = DIB


    $ H2O

    + IBTE = TBA

    $ IBTE + MEOH = MTBE

    ======================================================================
    =
    =
    =
    Reaction Data
    =
    =
    =
    =
    Column Reaction Data
    =
    ======================================================================

    ==================================================
    MTBE REACTION SET - Supplemented Al-Jarallah
    Iso-butane+Methanol - MTBE
    RXSET ID=ALJX
    REACTION ID=ALJ0
    STOICH 6, -1/8, -1/7, 1
    BASE COMP=8
    KINETIC PROCEDURE=ALJD, POSITION=1

    20

    $
    $
    $
    $
    $
    $

    ======================================================================
    =
    =
    =
    PROCEDURE DATA
    =
    =
    =
    ======================================================================

    PROCEDURE DATA
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $

    ======================================================================
    =
    =
    =
    PROCEDURE DATA for RXKINETIC REACTIONS
    =
    =
    (Column Reaction PROCEDURES)
    =
    =
    =
    ======================================================================
    ==================================================
    ==================================================
    ==================================================
    Al-Jarallah MTBE Column Reaction Kinetics.
    ==================================================
    ==================================================
    ==================================================

    Also modified to remove catalyst based concentration


    from reaction expression. To revert to paper, set
    GCATX = GCAT. This will drop the reaction rate to
    way below what seems realistic based on literature
    data. As is, it is still low.
    PROCEDURE(RXKINE) ID=ALJD,NAME=Al-Jarallah

    $
    $
    $
    $
    $
    $
    $

    Reference: Adnan M. Al-Jarallah, Mohammed A. B. Siddiqui, and


    A. K. K. Lee, Kinetics of Methyl Tertiary Butyl
    Ether Synthesis Catalyzed by Ion Exchange Resin"
    Canadian Journal of Chemical Engineering (66)
    pp. 802-807
    PDATA
    GCAT , RXFACT
    REAL
    KS
    , KA
    , KC
    INTEGER IBTE , MEOH , MTBE
    CODE

    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $

    , KALJ , KREH1 , KREH2 , KIZQ , KEQREF

    INITIALIZE DATA:
    SET INDEXES FOR COMPONENTS
    DEFINE GAS CONSTANT IN Joules/gm-mole K
    Note: R could have been retrieved in input units by R=RGAS.
    However, since the reaction basis wont change, and
    RGAS will change with the default units, this
    eliminates one possible source of error..
    Initialize the local variable TK to the absolute temperature.
    Note: The temperature basis for the flowshet must be Centigrade
    or Kelvin.
    Set temperature and composition derivatives to zero.
    IBTE
    MTBE
    MEOH

    = 6
    = 7
    = 8

    = 8.314

    21

    $
    TK

    = RTABS

    1000
    $
    $
    $
    $
    $
    $
    $
    $

    DO 1000 I1 = 1,NOR
    DRDT(I1)
    = 0.0
    DO 1000 I2 = 1,NOC
    DRDX(I2,I1) = 0.0
    Calculate the surface reaction rate constant, ks, and the
    equilibrium adsorption constants Ka and Kb. The activation
    energy is in J/gm-mole.
    units: ks - (gm-mole / gm catalyst)**1.5 /hour
    Ka - gm-catalyst / mole
    Kc - gm-catalyst / mole
    KS
    KA
    KC

    = 1.2E+13*EXP(-87900.0/(R*TK))
    = 5.1E-13*EXP( 97500.0/(R*TK))
    = 1.6E-16*EXP(119000.0/(R*TK))

    $
    DKSDT =
    DKADT =
    DKCDT =
    $
    $ -------$
    $
    $
    $
    $
    $
    $
    $ ---$
    $
    $
    $
    $

    KS
    KA
    KC

    *
    87900.0 / R / (TK*TK)
    * (-1.0) * 97500.0 / R / (TK*TK)
    * (-1.0) * 119000.0 / R / (TK*TK)

    Calculate the equilibrium constant.


    Units
    - (gm-moles/gm-catalyst)/hour
    Phase
    - Liquid Phase Reaction
    Catalyst - Ion Exchange Resin Amberlyst 15,
    the equilibrium should be independant of the catalyst

    METHOD 1.0: Adnan M. Al-Jarallah, Mohammed A. B. Siddiqui, and


    A. K. K. Lee, Kinetics of Methyl Tertiary Butyl
    Ether Synthesis Catalyzed by Ion Exchange Resin"
    Canadian Journal of Chemical Engineering (66)
    pp. 802-807
    KALJ

    = EXP(-17.31715+(7196.776/TK))

    $
    DKALJDT =
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $
    $

    KALJ

    Bulk concenrations of components per gram of catalyst, XLCONC is


    in moles/flow volume. XLCONC will be passed to the procedure
    in user input units. Internally to PRO/II, it is in SI units
    (kg-mole/cubic meter). The basis for these reaction equations
    is gm-moles/liter. The conversion factor from input units of
    kg-moles/cubic meter to the reaction basis of gm-moles/liter
    is one. Therefore, XLCONC can be used with no conversion.

    RHOA=(XLCONC(MEOH)/GCAT) |-This should be equivalent to below.


    RHOB=(XLCONC(IBTE)/GCAT) |
    It has been written explicitly below
    RHOC=(XLCONC(MTBE)/GCAT) |
    to make it obvious how to do the
    analytical derivatives.
    Calculate density in moles / volume
    GCATX = 12.4
    DENS=RLMRAT/RLVRAT
    RHOA=(XLIQ(MEOH)*DENS/GCATX)
    RHOB=(XLIQ(IBTE)*DENS/GCATX)
    RHOC=(XLIQ(MTBE)*DENS/GCATX)

    22

    * 7196.776 / (TK*TK)

    $
    $ -------- Calculate reaction rate and derivatives by terms
    $ -------Units - RATE - gram-mole / gram catalyst / hr.
    $
    $
    Denominator & derivatives.
    $
    RDEN
    = 1.0 + ( KA*RHOA
    ) +
    0.0
    + ( KC*RHOC
    )
    DRDDT
    =
    RHOA*DKADT
    +
    0.0
    +
    RHOC*DKCDT
    DRDDME =
    KA/GCATX*DENS
    DRDDIB =
    0.0
    DRDDMT =
    KC/GCATX*DENS
    $
    $
    First factor in rate equation.
    FACT1
    = KS
    *KA/RDEN
    DFAC1DT = DKSDT*KA/RDEN + KS*DKADT/RDEN - KS*KA/RDEN**2 * DRDDT
    $
    $
    Second factor in rate equation.
    FACT2
    = RHOA*RHOB**0.5 - RHOC**1.5/KALJ
    DFAC2DT =
    0.0
    + RHOC**1.5/KALJ**2 * DKALJDT
    $
    $
    Combine terms to calculate rate and derivatives.
    $
    $ ---Rate equation (rate per one gram of catalysis).
    RATE
    =
    FACT1
    *
    FACT2
    $
    $ ---Rate temperature derivative.
    DRDT(1) = DFAC1DT
    *
    FACT2
    &
    +
    FACT1
    *
    DFAC2DT
    $

    ----

    Rate composition derivatives.


    DRDX(MEOH,1) = -KS*KA/RDEN**2
    +
    FACT1
    DRDX(IBTE,1) = -KS*KA/RDEN**2
    +
    FACT1
    DRDX(MTBE,1) = -KS*KA/RDEN**2
    FACT1

    * DRDDME *
    FACT2
    &
    * (RHOB**0.5/GCATX*DENS)
    * DRDDIB *
    FACT2
    &
    * (RHOA/2.0/RHOB**0.5/GCATX*DENS)
    * DRDDMT *
    FACT2
    &
    * (1.5* RHOC**0.5/GCATX/KALJ*DENS)

    $
    $ -------- Convert rate equation and derivatives to a straight volume basis
    $ -------- by multipling the base rate by the grams of catalyst/unit volume.
    $ -------- The rate is returned in input units, kg-moles/cubic meter/hour.
    $
    RRATES(1)
    = GCAT * RXFACT * RATE
    $
    DRDT(1)
    = GCAT * RXFACT * DRDT(1)
    $
    DRDX(MEOH,1) = GCAT * RXFACT * DRDX(MEOH,1)
    DRDX(IBTE,1) = GCAT * RXFACT * DRDX(IBTE,1)
    DRDX(MTBE,1) = GCAT * RXFACT * DRDX(MTBE,1)
    RETURN

    UNIT OPS
    HX

    UID=HX-1, NAME=FEED HEAT


    COLD
    FEED=1,2,20, L=3, DP=34.5
    OPER
    CTEMP=43.5

    CONREACTOR UID=RX-1, NAME=REACTORS


    FEED
    3
    PROD
    L=4
    OPER
    TEMP=55, DP=69
    RXCALC MODEL=STOIC
    RXSTOIC
    RXSET=ST1

    23

    REACTION 1
    BASE
    CONV
    REACTION 2
    BASE
    CONV
    REACTION 3
    BASE
    CONV

    COMP=6
    0.0025
    COMP=10
    1.00
    COMP=8
    0.93

    $
    $ Provide storage location (RESULT(1))
    $ Note: RXFACT is not varied in this casebook,
    $ but is set equal to 1.0 always
    $
    CALCULATOR UID=CAL0, NAME=COPY RXFACT
    PROCEDURE
    IF (R(2) .NE. 1.0) R(1) = 1.0 $Set RXFACT TO 1 on first call.
    R(2) = 1.0
    RETURN
    HX

    UID=HX-2A, NAME=FEED-BTMS-A
    COLD
    FEED=4, L=5, DP=34.5
    OPER
    CTEMP=72

    $
    $ Reactive Distillation.
    COLUMN
    UID=T-1, NAME=MTBE COLUMN
    PARA
    TRAY=30, CHEM=35
    FEED
    PROD

    SPEC

    5, 15
    OVHD=6, BTMS=7,280

    PSPEC
    TOP=621, DPCOL=76.5
    COND
    TYPE=TFIX, PRES=621, TEMP=43.5
    DUTY
    1,1 / 2,30
    VARY
    DUTY=1,2
    STRM=7,RATE,VALUE=278.0
    SPEC
    RRATIO, VALUE=1.1
    PRINT
    PLOT
    ESTI

    PROP=ALL , COMP=M
    LOG XCOMP=6,6/ 8, 8/ 7, 7/1,1
    MODEL=SIMPLE

    RXTRAY
    ALJX, 8 ,
    13
    LVOL(M3)
    8 , 5.0 / 13, 5.0
    DEFINE GCAT
    AS 360.0
    DEFINE RXFACT AS 1.0
    TSIZE VALVE FF=80.0 DPCALC=0.0
    $
    $ Calculate RXDIST conversions.
    CALCULATOR UID=CONVERSION, NAME=CONVERSION OF IBTE-MEOH TO MTBE
    RESULT 1 , IN - MEOH
    / 2 , IN - IBTE
    / 3 , IN - MTBE
    4 , OUT - MEOH
    / 5 , OUT - IBTE
    / 6 , OUT - MTBE
    20 , IBTE CONV
    /21 , MEOH CONV
    DEFINE P(1) AS STREAM=4
    RATE(M) COMP=8
    $ MEOH
    DEFINE P(2) AS STREAM=4
    RATE(M) COMP=6
    $ IBTE
    DEFINE P(3) AS STREAM=4
    RATE(M) COMP=7
    $ MTBE
    DEFINE P(4) AS STREAM=6
    RATE(M) COMP=8
    $ MEOH
    DEFINE P(5) AS STREAM=6
    RATE(M) COMP=6
    $ IBTE
    DEFINE P(6) AS STREAM=6
    RATE(M) COMP=7
    $ MTBE
    DEFINE P(7) AS STREAM=7
    RATE(M) COMP=8
    $ MEOH
    DEFINE P(8) AS STREAM=7
    RATE(M) COMP=6
    $ IBTE
    DEFINE P(9) AS STREAM=7
    RATE(M) COMP=7
    $ MTBE

    24

    / &
    / &

    PROCEDURE
    LOAD RATES
    R( 1) = P( 1)
    R( 2) = P( 2)
    R( 3) = P( 3)
    R( 4) = P( 4) + P( 7)
    R( 5) = P( 5) + P( 8)
    R( 6) = P( 6) + P( 9)
    ----CALCULATE CONVERSION
    R(20) = ( R(2) - R(5) ) / R(2)
    R(21) = ( R(1) - R(4) ) / R(1)
    ----DISPLAY RESULTS
    DISPLAY R( 1: 9 )
    DISPLAY R( 20:21 )
    RETURN
    -----

    HX

    UID=HX-2B, NAME=FEED-BTMS-B
    HOT
    FEED=7, L=8, DP=34.5
    DEFINE DUTY AS HX=HX-2A DUTY

    PUMP

    UID=P-1, NAME=T-1 OVHD


    FEED
    6
    PROD
    L=6P
    OPER
    PRES=827, EFFI=65

    HX

    UID=HX-3, NAME=COOLER
    HOT
    FEED=6P, L=9, DP=34.5
    OPER
    HTEMP=38
    UTIL
    WATER, TIN=16, TOUT=32

    COLUMN

    UID=T-2, NAME=WATER WASH


    PARA
    TRAY=5, LLEX=25
    FEED
    9,5 / 10,1
    PROD
    OVHD=11, BTMS=12,185
    PSPEC
    TOP=792
    ESTI
    MODEL=SIMPLE
    METHOD SET=S2

    HX

    UID=HX4A, NAME=FEED-BTMS
    COLD
    FEED=12, L=13, DP=34.5
    OPER
    CTEMP=99

    VALVE

    UID=V-1, NAME=VALVE
    FEED
    13
    PROD
    M=14
    OPER
    PRES=241

    FLASH

    UID=D-1, NAME=SEPARATOR
    FEED
    14
    PROD
    L=16, V=15
    ADIA

    PUMP

    UID=P-2, NAME=FEED PUMP


    FEED
    16
    PROD
    L=17
    OPER
    EFFI=65, PRES=690

    COLUMN

    UID=T-3,
    PARA
    FEED
    PROD
    PSPEC
    DUTY

    NAME=MEOH COLUMN
    TRAY=20, IO=10
    17,10
    OVHD=19, BTMS=18,182
    TOP=138, DPCOL=34.5
    1,1 / 2,20

    25

    COND
    VARY
    ESTI
    SPEC
    SPEC
    TRATE
    CALC

    TYPE=TFIX, PRES=103.5, TEMP=30


    DUTY=1,2
    MODEL=CONV, RRATIO=10
    STRM=19, COMP= 8, RATE, DIVIDE, &
    STRM=17, COMP= 8, RATE, VALUE=0.995
    STRM=18, COMP=10, RATE, DIVIDE, &
    STRM=17, COMP=10, RATE, VALUE=0.9995
    SECTION(1)=2,19, SIEVE, DIAMETER=610

    UID=CAL1, NAME=MAKEUP
    SEQUENCE STREAM=MKUP
    DEFINE P(1) AS STRM=11, COMP=10, RATE
    DEFINE P(2) AS STRM=15, COMP=10, RATE
    DEFINE P(3) AS STRM=19, COMP=10, RATE
    PROCEDURE
    R(1) = P(1) + P(2) + P(3)
    CALL SRXSTR(SMR,R(1),MKUP)
    RETURN

    PUMP

    UID=P-4, NAME=WATER PUMP


    FEED
    18,MKUP
    PROD
    L=21
    OPER
    EFFI=65, PRES=862

    HX

    UID=HX4B, NAME=FEED-BOTS
    HOT
    FEED=21, L=22, DP=34.5
    DEFINE DUTY AS HX=HX4A, DUTY

    HX

    UID=HX-5, NAME=COOLER
    HOT
    FEED=22, L=10, DP=34.5
    OPER
    HTEMP=38

    PUMP

    UID=P-3, NAME=RECYCLE PUMP


    FEED
    19
    PROD
    L=20
    OPER
    PRES=1724, EFFI=65

    HXRIG

    UID=RC-1, NAME=T-3 COND


    TYPE
    TEMA=AES

    $
    $
    $

    H2O IN C4S
    H2O IN FLARE GAS
    H2O TO REACTOR

    $
    $ SIZE FOR UNFINNED TUBES
    $
    SHELL
    ID=381
    TUBES
    OD=19, BWG=14, LENGTH=5.75, PASS=2, &
    PATTERN=90, PITCH=25.4, FOUL=0.00035, FEED=CW, L=WOUT
    BAFFLE CUT=0.18
    TNOZZLE ID=102, 102
    SNOZZLE ID=152, 102
    PRINT
    EXTENDED , ZONES
    ATTACH COLUMN=T-3, TYPE=CONDENSER

    RECYCLE DATA
    ACCEL
    LOOP
    LOOP

    26

    TYPE=WEGS
    NO=1, START=T-2, END=HX-5
    NO=2, START=HX-1, END=P-3

    APPENDIX B
    Output File ---- Reactive Distillation (Ethermax) Process
    The following are selected exerpts from the PRO/II output report. The complete output is
    available from SimSci on floppy disk.
    SIMULATION SCIENCES INC.
    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-50
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    CONVERSION REACTOR SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 2, RX-1, REACTORS


    OPERATING CONDITIONS
    REACTOR TYPE
    DUTY, M*KJ/HR
    TOTAL HEAT OF REACTION AT 25.00 C, M*KJ/HR

    FEED
    LIQUID PRODUCT
    TEMPERATURE, C
    PRESSURE, KPA

    ISOTHERMAL REACTOR
    -12.3321
    -19.6827

    INLET
    --------------------3

    OUTLET
    --------------------4
    55.00
    1516.5000

    43.50
    1585.5000

    REACTION DATA

    COMPONENT
    -----------------------------------1 NC4
    2 IC4
    3 1BUTENE
    4 BTC2
    5 BTT2
    6 IBTE
    7 MTBE
    8 MEOH
    9 TBA
    10 H2O
    11 DIB
    TOTAL

    BASE COMPONENT
    -----------------------------------6 IBTE
    10 H2O
    8 MEOH

    ----------------- RATES, KG-MOL/HR -------------------FRACTION


    FEED
    CHANGE
    PRODUCT
    CONVERTED
    --------------------- --------------------- --------------------- --------------------76.5019
    .0000
    76.5019
    348.5030
    .0000
    348.5030
    59.5000
    .0000
    59.5000
    34.0001
    .0000
    34.0001
    51.0000
    .0000
    51.0000
    280.5000
    -262.8161
    17.6839
    .9370
    2.22240E-05
    261.9277
    261.9277
    281.6427
    -261.9277
    19.7150
    .9300
    4.49482E-13
    .1871
    .1871
    .1871
    -.1871
    .0000
    1.0000
    .0000
    .3506
    .3506
    1131.8350

    -262.4655

    REACTION
    --------------------1
    2
    3

    KG-MOL/HR
    CONVERTED
    --------------------.7013
    .1871
    261.9277

    869.3694
    FRACTION
    CONVERTED(1)
    -----------------------2.50000E-03
    1.0000
    .9300

    (1) FRACTION CONVERTED BASED ON AMOUNT IN FEED

    27

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-51
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    CONVERSION REACTOR SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 2, RX-1, REACTORS

    (CONT)

    REACTOR MASS BALANCE

    COMPONENT
    -----------------------------------1 NC4
    2 IC4
    3 1BUTENE
    4 BTC2
    5 BTT2
    6 IBTE
    7 MTBE
    8 MEOH
    9 TBA
    10 H2O
    11 DIB
    TOTAL

    28

    --------------------- RATES, KG/HR -----------------------FRACTION


    FEED
    CHANGE
    PRODUCT
    CONVERTED
    --------------------- --------------------- --------------------- --------------------4446.5970
    .0000
    4446.5970
    20256.3900
    .0000
    20256.3900
    3338.4280
    .0000
    3338.4280
    1907.6760
    .0000
    1907.6760
    2861.5090
    .0000
    2861.5090
    15738.2900 -14746.0800
    992.2104
    .9370
    1.95902E-03
    23088.6700
    23088.6700
    9024.3950
    -8392.6870
    631.7076
    .9300
    3.33174E-11
    13.8712
    13.8712
    3.3712
    -3.3712
    .0000
    1.0000
    .0000
    39.3450
    39.3450
    57576.6600

    -.2617

    57576.4000

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-14
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    RIGOROUS HEAT EXCHANGER SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 21, RC-1, T-3 COND


    HEAT EXCHANGER IS ATTACHED TO COLUMN T-3, UNIT 15 AS A CONDENSER
    OPERATING CONDITIONS
    OVERALL
    --------------------DUTY, M*KJ/HR
    3.9720
    LMTD, C
    42.683
    MTD, C
    36.858
    F FACTOR, (FT)
    .864
    U*A, KW/K
    29.935
    U, KW/M2-K
    .876
    .809
    A, M2
    36.981
    34.160
    SHELL SIDE CONDITIONS
    STREAM IS FROM COLUMN T-3
    VAPOR, KG-MOL/HR
    K*KG/HR
    CP, KJ/KG-C
    LIQUID, KG-MOL/HR
    K*KG/HR
    CP, KJ/KG-C
    TOTAL, KG-MOL/HR
    K*KG/HR
    CONDENSATION, KG-MOL/HR
    L/F
    TEMPERATURE, C
    PRESSURE, KPA
    TUBE SIDE CONDITIONS
    FEED(S)
    PRODUCTS LIQUID
    VAPOR, KG-MOL/HR
    K*KG/HR
    CP, KJ/KG-C
    LIQUID, KG-MOL/HR
    K*KG/HR
    CP, KJ/KG-C
    TOTAL, KG-MOL/HR
    K*KG/HR
    VAPORIZATION, KG-MOL/HR
    L/F
    TEMPERATURE, C
    PRESSURE, KPA

    INLET
    --------------------, UNIT
    15
    98.803
    3.109
    1.520
    N/A
    N/A
    N/A
    98.803
    3.109
    .0000
    74.079
    138.000
    INLET
    --------------------CW
    N/A
    N/A
    N/A
    9700.201
    174.749
    4.499
    9700.201
    174.749
    1.0000
    21.000
    690.000

    (REQD)
    (REQD)

    OUTLET
    --------------------N/A
    N/A
    N/A
    98.803
    3.109
    2.538
    98.803
    3.109
    98.803
    1.0000
    27.217
    91.775
    OUTLET
    --------------------WOUT
    N/A
    N/A
    N/A
    9700.201
    174.749
    4.457
    9700.201
    174.749
    N/A
    1.0000
    26.164
    318.172

    29

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-15
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    RIGOROUS HEAT EXCHANGER SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    SHELL AND TUBE EXCHANGER DATA SHEET FOR EXCHANGER RC-1


    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I EXCHANGER NAME T-3 COND
    UNIT ID RC-1
    I
    I SIZE 381 - 5750 TYPE AES,
    HORIZONTAL
    CONNECTED 1 PARALLEL 1 SERIES I
    I AREA/UNIT
    37. M2 (
    34. M2 REQUIRED) AREA/SHELL
    37. M2
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I PERFORMANCE OF ONE UNIT
    SHELL-SIDE
    TUBE-SIDE
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I FEED STREAM ID
    CW
    I
    I FEED STREAM NAME
    (ATTACHED)
    I
    I TOTAL FLUID
    KG/HR
    3109.
    174749.
    I
    I
    VAPOR (IN/OUT) KG/HR
    3109. /
    /
    I
    I
    LIQUID
    KG/HR
    /
    3109.
    174749. /
    174749. I
    I
    STEAM
    KG/HR
    /
    /
    I
    I
    WATER
    KG/HR
    /
    /
    I
    I
    NON CONDENSIBLE KG/HR
    I
    I TEMPERATURE (IN/OUT) DEG C
    74.1 /
    27.2
    21.0 /
    26.2 I
    I PRESSURE
    (IN/OUT)
    KPA
    138.00 /
    91.78
    690.00 /
    318.17 I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I SP. GR., LIQ (4C / 4C H2O)
    /
    .800
    1.000 /
    1.000
    I
    I
    VAP (4C / 4C AIR)
    1.087 /
    /
    I
    I DENSITY,
    LIQUID
    KG/M3
    / 787.360
    993.997 / 989.495
    I
    I
    VAPOR
    KG/M3
    1.538 /
    /
    I
    I VISCOSITY, LIQUID
    PAS
    / 5.5E-04
    9.8E-04 / 8.7E-04
    I
    I
    VAPOR
    PAS
    1.1E-05 /
    /
    I
    I THRML COND,LIQ
    W/M-K
    /
    .2003
    .6051 /
    .6121
    I
    I
    VAP
    W/M-K
    .0192 /
    /
    I
    I SPEC.HEAT,LIQUID
    KJ/KG-K
    / 2.5378
    4.4992 / 4.4567
    I
    I
    VAPOR
    KJ/KG-K
    1.5205 /
    /
    I
    I LATENT HEAT
    KJ/KG
    1157.83
    I
    I VELOCITY
    M/SEC
    .16
    5.23
    I
    I DP/SHELL
    KPA
    46.25
    371.85
    I
    I FOULING RESIST M2-K/KW
    .35222 ( .44648 REQD)
    .00035
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I TRANSFER RATE
    KW/M2-K
    SERVICE
    .88 (
    .81 REQD), CLEAN
    1.27 I
    I HEAT EXCHANGED M*KJ/HR
    3.972
    MTD(CORRECTED) 36.9
    FT
    .864 I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I CONSTRUCTION OF ONE SHELL
    SHELL-SIDE
    TUBE-SIDE
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I DESIGN PRESSURE
    KPA
    2068.
    2068.
    I
    I NUMBER OF PASSES
    1
    2
    I
    I MATERIAL
    CARB STL
    CARB STL
    I
    I INLET NOZZLE ID
    MM
    152.0
    102.0
    I
    I OUTLET NOZZLE ID
    MM
    102.0
    102.0
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I TUBE: NUMBER
    109 OD 19.000 MM
    BWG
    14
    LENGTH
    5.8 M
    I
    I
    TYPE BARE
    PITCH 25.4 MM
    PATTERN 90 DEGREES I
    I SHELL: ID 381.00 MM
    SEALING STRIPS
    0 PAIRS
    I
    I BAFFLE: CUT .180 SPACING (IN/CENT/OUT): MM
    93.70/ 76.20/ 93.70,SINGLE I
    I RHO-V2: INLET NOZZLE
    1473.0 KG/M-SEC2
    I
    I TOTAL WEIGHT/SHELL,KG
    1007.4 FULL OF WATER
    2655.4 BUNDLE
    1062.8 I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I

    30

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-16
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    RIGOROUS HEAT EXCHANGER SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    SHELL AND TUBE EXTENDED DATA SHEET FOR EXCHANGER RC-1


    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I EXCHANGER NAME T-3 COND
    UNIT ID RC-1
    I
    I SIZE 381 - 5750 TYPE AES,
    HORIZONTAL
    CONNECTED 1 PARALLEL 1 SERIES I
    I AREA/UNIT
    37. M2 (
    34. M2 REQUIRED)
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I PERFORMANCE OF ONE UNIT
    SHELL-SIDE
    TUBE-SIDE
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I FEED STREAM ID
    CW
    I
    I FEED STREAM NAME
    (ATTACHED)
    I
    I WT FRACTION LIQUID (IN/OUT)
    .000 / 1.000
    1.000 / 1.000
    I
    I REYNOLDS NUMBER
    52994.
    81759.
    I
    I PRANDTL NUMBER
    5.045
    6.936
    I
    I WATSON K,LIQUID
    / 10.599
    8.762 /
    8.762 I
    I
    VAPOR
    10.599 /
    /
    I
    I SURFACE TENSION
    N/M
    /
    .024
    .072 /
    .072 I
    I FILM COEF(SCL) KW/M2-K
    1.9
    (1.000)
    15.6
    (1.000) I
    I FOULING LAYER THICKNESS MM
    .000
    .000
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I THERMAL RESISTANCE
    I
    I UNITS: ( M2-K/KW
    )
    (PERCENT)
    (ABSOLUTE)
    I
    I SHELL FILM
    52.00
    .52123
    I
    I TUBE FILM
    8.24
    .08260
    I
    I TUBE METAL
    4.58
    .04593
    I
    I TOTAL FOULING
    35.18
    .35267
    I
    I ADJUSTMENT
    8.26
    .08280
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I PRESSURE DROP
    SHELL-SIDE
    TUBE-SIDE
    I
    I UNITS: (KPA)
    (PERCENT)
    (ABSOLUTE)
    (PERCENT)
    (ABSOLUTE)I
    I WITHOUT NOZZLES
    97.00
    44.87
    76.94
    286.11 I
    I INLET
    NOZZLES
    2.95
    1.36
    8.46
    31.48
    I
    I OUTLET NOZZLES
    .05
    .02
    14.59
    54.27
    I
    I TOTAL
    /SHELL
    46.25
    371.85 I
    I TOTAL
    /UNIT
    46.25
    371.85 I
    I DP SCALER
    1.00
    1.00
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I CONSTRUCTION OF ONE SHELL
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I TUBE:OVERALL LENGTH
    5.8
    M EFFECTIVE LENGTH
    5.33
    M I
    I
    TOTAL TUBESHEET THK 66.0
    MM AREA RATIO (OUT/IN) 1.285
    I
    I
    THERMAL COND
    51.9
    W/M-K DENSITY
    7862.00 KG/M3I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I BAFFLE: THICKNESS
    4.762
    MM NUMBER
    74
    I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I
    I BUNDLE: DIAMETER
    327.0
    MM TUBES IN CROSSFLOW
    92
    I
    I
    CROSSFLOW AREA
    .010
    M2 WINDOW AREA
    .012
    M2 I
    I
    WINDOW HYD DIA
    40.63
    MM
    I
    I
    TUBE-BFL LEAK AREA
    .002
    M2 SHELL-BFL LEAK AREA
    .001
    M2 I
    I--------------------------------------------------------------------------------------------------------------------------------------------------------I

    31

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-17
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    RIGOROUS HEAT EXCHANGER SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    ZONE ANALYSIS FOR EXCHANGER RC-1


    TEMPERATURE - PRESSURE SUMMARY
    ---------------- TEMPERATURE, C ------------SHELL-SIDE
    TUBE-SIDE
    ZONE
    IN
    OUT
    IN
    OUT
    -------- ------------- ------------- ------------- ------------1
    74.1
    69.6
    21.6
    26.2
    2
    69.6
    65.0
    21.4
    21.6
    3
    65.0
    60.5
    21.4
    21.4
    4
    60.5
    27.2
    21.0
    21.4

    ---------------- PRESSURE, KPA ------------SHELL-SIDE


    TUBE-SIDE
    IN
    OUT
    IN
    OUT
    ------------- ------------- ------------- ------------138.0
    122.6
    643.4
    318.2
    122.6
    107.2
    658.7
    643.4
    107.2
    91.8
    663.8
    658.7
    91.8
    91.8
    690.0
    663.8

    HEAT TRANSFER AND PRESSURE DROP SUMMARY


    ------------ HEAT TRANSFER --------- PRESSURE DROP (TOTAL)
    MECHANISM
    KPA
    ZONE
    SHELL-SIDE
    TUBE-SIDE SHELL-SIDE TUBE-SIDE
    -------- ------------------------ ------------------------ -------------------- ----------------1 CONDENSATION LIQ. HEATING
    15.408
    325.273
    2 CONDENSATION LIQ. HEATING
    15.408
    15.245
    3 CONDENSATION LIQ. HEATING
    15.408
    5.090
    4 LIQ. SUBCOOL LIQ. HEATING
    .000
    26.220
    -------------------- ----------------TOTAL PRESSURE DROP
    46.225
    371.828
    HEAT TRANSFER SUMMARY
    ------------ DUTY
    M*KJ/HR
    ----------------3.47
    .16
    .05
    .28
    ----------------TOTAL
    3.97
    WEIGHTED
    OVERALL
    INSTALLED
    ZONE
    -------1
    2
    3
    4

    - FILM COEFFICIENT KW/M2-K


    SHELL-SIDE TUBE-SIDE
    -------------------- ----------------2.998
    15.917
    1.405
    15.310
    .656
    15.179
    .478
    15.088

    (CONT)

    ------------PERCENT
    ------------87.48
    4.10
    1.37
    7.05
    ------------100.00

    U-VALUE
    KW/M2-K
    -----------------------1.23
    .84
    .50
    .39
    ------------------------

    AREA
    M2
    -------------------18.96
    1.37
    .85
    12.98
    -------------------34.16

    .88

    LMTD
    C
    ----------------47.91
    45.71
    41.32
    17.89
    -----------------

    ---------------.864
    .864
    .864
    .864
    ----------------

    42.68
    20.42

    .864
    .864

    36.98

    TOTAL DUTY = (WT. U-VALUE) (TOTAL AREA) (WT. LMTD) (OVL. FT)
    ZONE DUTY = (ZONE U-VALUE) (ZONE AREA) (ZONE LMTD) (OVL. FT)

    32

    FT

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-19
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 5, T-1, MTBE COLUMN


    TOTAL NUMBER OF ITERATIONS
    CHEM

    METHOD

    38

    COLUMN SUMMARY
    -------------------- NET FLOW RATES --------------------TEMP
    PRESSURE
    LIQUID
    VAPOR
    FEED
    PRODUCT
    DEG C
    KPA
    KG-MOL/HR
    ------------ ------------- ---------------- ---------------- ---------------- ----------------- ----------------1C
    43.5
    621.00
    633.5
    575.9L
    2
    50.8
    621.00
    661.3
    1209.5
    3
    51.5
    623.73
    659.0
    1237.2
    4
    52.0
    626.46
    657.6
    1235.0
    5
    52.3
    629.20
    656.4
    1233.6
    6
    52.7
    631.93
    654.5
    1232.3
    7
    53.1
    634.66
    650.4
    1230.5
    8
    53.8
    637.39
    633.1
    1226.3
    9
    54.8
    640.12
    610.5
    1211.6
    10
    56.5
    642.86
    578.0
    1191.6
    11
    59.4
    645.59
    534.9
    1161.9
    12
    63.8
    648.32
    489.4
    1121.9
    13
    68.7
    651.05
    458.5
    1079.8
    14
    73.3
    653.79
    441.1
    1049.8
    15
    76.7
    656.52
    1202.6
    1032.5
    869.4M
    16
    90.4
    659.25
    1170.9
    924.6
    17
    104.8
    661.98
    1188.8
    892.9
    18
    114.9
    664.71
    1223.4
    910.8
    19
    120.6
    667.45
    1251.4
    945.4
    20
    123.7
    670.18
    1269.5
    973.4
    21
    125.4
    672.91
    1280.7
    991.5
    22
    126.4
    675.64
    1287.8
    1002.7
    23
    127.0
    678.37
    1292.7
    1009.8
    24
    127.5
    681.11
    1296.2
    1014.7
    25
    127.8
    683.84
    1298.9
    1018.2
    26
    128.1
    686.57
    1301.1
    1020.9
    27
    128.4
    689.30
    1303.0
    1023.1
    28
    128.6
    692.04
    1304.7
    1025.0
    29
    128.8
    694.77
    1306.2
    1026.7
    30R
    129.1
    697.50
    1028.2
    278.0L
    TRAY

    HEATER
    DUTIES
    M*KJ/HR
    ------------------------23.5395

    23.5465

    33

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-20
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 5, T-1, MTBE COLUMN

    (CONT)

    FEED AND PRODUCT STREAMS


    TYPE

    STREAM

    PHASE

    FROM TO
    LIQUID
    TRAY TRAY
    FRAC
    --------- ------------------------ ------------ -------- -------- -----------FEED 5
    MIXED
    15
    .9471
    PROD 6
    LIQUID
    1
    PROD 7
    LIQUID
    30
    OVERALL MOLE BALANCE, (FEEDS - PRODUCTS)
    TOTAL HEAT OF REACTION AT STANDARD CONDITIONS
    TOTAL HEAT OF REACTION AT PROII ENTHALPY BASIS
    OVERALL HEAT BALANCE, (H(IN) - H(OUT) )

    FLOW RATES
    HEAT RATES
    KG-MOL/HR
    M*KJ/HR
    ------------------------ -----------------------869.37
    9.8626
    575.94
    3.4055
    278.00
    7.1853
    15.43
    CONDITIONS

    -1.1572
    -.7213
    -6.6467E-06

    SPECIFICATIONS
    PARAMETER
    TYPE
    --------------------------------STRM 7
    UNIT T-1

    TRAY
    COMP
    SPECIFICATION
    NO
    NO
    TYPE
    -------- ------------ ------------------------30
    MOL RATE
    1
    RRATIO

    SPECIFIED
    CALCULATED
    VALUE
    VALUE
    -------------------- -------------------2.780E+02
    2.780E+02
    1.100E+00
    1.100E+00

    REFLUX RATIOS

    REFLUX / FEED STREAM 5


    REFLUX / LIQUID DISTILLATE

    34

    ---------------- REFLUX RATIOS ---------------MOLAR


    WEIGHT
    STD L VOL
    ----------------- ----------------- ----------------.7287
    .6318
    .6974
    1.1000
    1.1000
    1.1000

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-36
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 5, T-1, MTBE COLUMN


    MOLAR REACTION RATES
    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA

    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA
    VOLUME,
    M3

    (CONT)

    KG-MOL/HR
    TRAY 1
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 2
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 3
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 4
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    43.500
    621.000

    50.775
    621.000

    51.471
    623.732

    51.952
    626.464

    TRAY 5
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 6
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 7
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 8
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    -2.5733
    2.5733
    -2.5733
    .0000
    .0000
    .0000

    52.319
    629.196

    52.657
    631.928

    53.069
    634.661

    53.759
    637.393
    5.000

    35

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-37
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 5, T-1, MTBE COLUMN


    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA
    VOLUME,
    M3

    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA
    VOLUME,
    M3

    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    36

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    (CONT)

    TRAY 9
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    -2.5327
    2.5327
    -2.5327
    .0000
    .0000
    .0000

    TRAY 10
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    -2.8062
    2.8062
    -2.8062
    .0000
    .0000
    .0000

    TRAY 11
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    -3.1954
    3.1954
    -3.1954
    .0000
    .0000
    .0000

    TRAY 12
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    -3.2871
    3.2871
    -3.2871
    .0000
    .0000
    .0000

    54.763
    640.125
    5.000

    56.481
    642.857
    5.000

    59.417
    645.589
    5.000

    63.760
    648.321
    5.000

    TRAY 13
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    -1.0336
    1.0336
    -1.0336
    .0000
    .0000
    .0000

    TRAY 14
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 15
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 16
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    68.742
    651.053
    5.000

    73.285
    653.785

    76.662
    656.518

    90.407
    659.250

    TRAY 17
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 18
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 19
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 20
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-38
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 5, T-1, MTBE COLUMN

    TEMPERATURE, DEG C
    PRESSURE, KPA

    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA

    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA

    (CONT)

    TRAY 17
    -------------------104.758
    661.982

    TRAY 18
    -------------------114.861
    664.714

    TRAY 19
    -------------------120.615
    667.446

    TRAY 20
    -------------------123.696
    670.178

    TRAY 21
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 22
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 23
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 24
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    125.389
    672.910

    126.389
    675.642

    127.035
    678.374

    127.493
    681.107

    TRAY 25
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 26
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 27
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 28
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    127.845
    683.839

    128.136
    686.571

    128.389
    689.303

    128.620
    692.035

    37

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-39
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 5, T-1, MTBE COLUMN


    COMPONENT
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TEMPERATURE, DEG C
    PRESSURE, KPA

    38

    TRAY 29
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    TRAY 30
    -------------------.0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000

    128.841
    694.767

    129.067
    697.500

    (CONT)

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-48
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 15, T-3, MEOH COLUMN

    (CONT)

    TRAY RATING MECHANICAL DATA


    SECTION
    ------------1

    SECTION
    ------------1

    TRAY
    NUMBERS
    ----------------2 - 19

    DIAM
    MM
    -------610.

    NO VALVES
    OR CAPS
    ----------------N/A

    VALVE
    THK,MM
    -----------N/A

    ------------- TRAY ---------------TYPE


    METAL THK, MM
    -------- --------- --------- ------------1.00 SIEVE
    SS
    1.880

    TRAY
    SPACE
    PASSES
    MM
    ------------ --------1
    610.

    CAP TO
    CAP, MM
    ------------N/A

    SF

    SIEVE
    PCT
    --------12.00

    UNIT ++
    DIA, MM
    ------------12.700

    WEIR HT
    MM
    ------------50.800

    DC CLEAR
    MM
    ---------------38.100

    ++ DIAMETER OF VALVES, SIEVE HOLES, OR BUBBLE CAPS

    SECTION
    ------------1

    DOWNCOMER WIDTHS, MM
    SIDE CENTER OFF-CTR OFF-SIDE
    --------- ------------ ------------- ---------------N/A
    N/A
    N/A
    N/A

    SLOPED DC WIDTHS, MM
    SIDE CENTER OFF-CTR OFF-SIDE
    --------- ------------ ------------- ---------------N/A
    N/A
    N/A
    N/A

    TRAY RATING RESULTS

    TRAY

    VAPOR
    CFS
    -------- --------2
    21.45
    3
    21.08
    4
    20.66
    5
    20.38
    6
    20.38
    7
    20.25
    8
    20.04
    9
    19.81
    10
    21.18
    11
    21.06
    12
    20.92
    13
    20.78
    14
    20.62
    15
    20.47
    16
    20.31
    17
    20.15
    18
    20.00
    19
    19.85

    LIQUID VLOAD
    HOTGPM
    CFS
    ------------ --------18.73
    .968
    17.00
    .915
    13.57
    .813
    9.72
    .688
    8.44
    .644
    8.24
    .634
    8.22
    .630
    8.22
    .627
    42.11
    .670
    42.06
    .666
    42.04
    .663
    42.04
    .661
    42.05
    .659
    42.07
    .657
    42.10
    .655
    42.13
    .653
    42.17
    .652
    42.20
    .650

    DIAM
    MM
    -----------610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0
    610.0

    PRES
    DROP GPM/LWI
    KPA
    GPM/IN
    -------- ------------ ---------------81.0
    .847
    1.5
    76.7
    .793
    1.4
    68.7
    .705
    1.2
    59.2
    .627
    .9
    55.9
    .611
    .8
    55.1
    .607
    .8
    54.7
    .604
    .8
    54.3
    .601
    .8
    71.1
    .795
    2.6
    70.7
    .791
    2.6
    70.4
    .788
    2.6
    70.1
    .785
    2.6
    69.8
    .782
    2.6
    69.5
    .780
    2.6
    69.2
    .778
    2.6
    68.9
    .776
    2.6
    68.7
    .774
    2.6
    68.4
    .772
    2.6
    FF

    DOWNCOMER
    BACKUP, PCT
    TRAY SPACING
    -----------------------30.18
    28.51
    25.54
    22.46
    21.51
    21.33
    21.27
    21.22
    27.45
    27.37
    27.31
    27.26
    27.21
    27.17
    27.14
    27.11
    27.08
    27.05

    39

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-49
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    COLUMN SUMMARY
    Mar95
    ==============================================================================
    PRO/II

    UNIT 15, T-3, MEOH COLUMN

    (CONT)

    ESTIMATED TRAY MECHANICAL DETAILS


    SECTION
    ------------1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1
    1

    ------------ DOWNCOMER WIDTHS, MM -------------------- NO VALVES


    SIDE
    CENTER
    OFF-CTR
    OFF-SIDE
    OR CAPS
    -------- ------------- -------------------- ----------------- ----------------- ----------------2
    47.32
    N/A
    N/A
    N/A
    N/A
    3
    44.31
    N/A
    N/A
    N/A
    N/A
    4
    38.05
    N/A
    N/A
    N/A
    N/A
    5
    30.39
    N/A
    N/A
    N/A
    N/A
    6
    27.63
    N/A
    N/A
    N/A
    N/A
    7
    27.19
    N/A
    N/A
    N/A
    N/A
    8
    27.14
    N/A
    N/A
    N/A
    N/A
    9
    27.15
    N/A
    N/A
    N/A
    N/A
    10
    82.22
    N/A
    N/A
    N/A
    N/A
    11
    82.15
    N/A
    N/A
    N/A
    N/A
    12
    82.13
    N/A
    N/A
    N/A
    N/A
    13
    82.12
    N/A
    N/A
    N/A
    N/A
    14
    82.14
    N/A
    N/A
    N/A
    N/A
    15
    82.17
    N/A
    N/A
    N/A
    N/A
    16
    82.21
    N/A
    N/A
    N/A
    N/A
    17
    82.25
    N/A
    N/A
    N/A
    N/A
    18
    82.29
    N/A
    N/A
    N/A
    N/A
    19
    82.34
    N/A
    N/A
    N/A
    N/A

    TRAY

    * NOTE THIS VALUE WAS NOT CALCULATED

    40

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-52
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    STREAM MOLAR COMPONENT RATES
    Mar95
    ==============================================================================
    STREAM ID
    NAME
    PHASE
    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TOTAL RATE, KG-MOL/HR


    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    STREAM ID
    NAME
    PHASE
    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TOTAL RATE, KG-MOL/HR

    PRO/II

    CW
    LIQUID

    MKUP
    MKUP WATER
    LIQUID

    WOUT
    LIQUID

    1
    MEOH FEED
    LIQUID

    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    9700.2010
    .0000

    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .6086
    .0000

    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    9700.2010
    .0000

    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    .0000
    277.5000
    .0000
    .0000
    .0000

    9700.2010

    .6086

    9700.2010

    277.5000

    21.0000
    690.0000
    12.2424
    18.0150
    .0000
    1.0000

    38.0000
    350.0000
    1.5901E-03
    18.0150
    .0000
    1.0000

    26.1637
    318.1725
    16.2145
    18.0150
    .0000
    1.0000

    16.0000
    1620.0000
    -.0626
    32.0420
    .0000
    1.0000

    2
    OLEFINS
    LIQUID

    LIQUID

    LIQUID

    LIQUID

    76.5000
    348.5000
    59.5000
    34.0000
    51.0000
    280.5000
    .0000
    .0000
    .0000
    .0000
    .0000

    76.5019
    348.5030
    59.5000
    34.0001
    51.0000
    280.5000
    2.2224E-05
    281.6427
    4.4948E-13
    .1871
    .0000

    76.5019
    348.5030
    59.5000
    34.0001
    51.0000
    17.6839
    261.9277
    19.7150
    .1871
    .0000
    .3506

    76.5019
    348.5030
    59.5000
    34.0001
    51.0000
    17.6839
    261.9277
    19.7150
    .1871
    .0000
    .3506

    850.0000

    1131.8350

    869.3694

    869.3694

    41

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-53
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    STREAM MOLAR COMPONENT RATES
    Mar95
    ==============================================================================
    STREAM ID
    NAME
    PHASE

    2
    OLEFINS
    LIQUID

    LIQUID

    LIQUID

    LIQUID

    16.0000
    1620.0000
    1.6339
    57.1160
    .0000
    1.0000

    43.5000
    1585.5000
    7.4660
    50.8702
    .0000
    1.0000

    55.0000
    1516.5000
    7.4127
    66.2278
    .0000
    1.0000

    72.0000
    1482.0000
    9.8625
    66.2278
    .0000
    1.0000

    6
    T-1 OVHD
    LIQUID

    6P

    LIQUID

    LIQUID

    8
    MTBE
    LIQUID

    76.5017
    348.5029
    59.5000
    33.9996
    50.9997
    2.2556
    4.4354E-03
    4.1771
    3.2699E-10
    .0000
    1.4317E-12

    76.5017
    348.5029
    59.5000
    33.9996
    50.9997
    2.2556
    4.4354E-03
    4.1771
    3.2699E-10
    .0000
    1.4317E-12

    1.5980E-04
    4.4492E-05
    6.1355E-05
    4.6748E-04
    3.0621E-04
    1.4575E-06
    277.3516
    .1096
    .1871
    .0000
    .3506

    1.5980E-04
    4.4492E-05
    6.1355E-05
    4.6748E-04
    3.0621E-04
    1.4575E-06
    277.3516
    .1096
    .1871
    .0000
    .3506

    TOTAL RATE, KG-MOL/HR

    575.9411

    575.9411

    278.0000

    278.0000

    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    43.5000
    621.0000
    3.4055
    57.4214
    .0000
    1.0000

    43.7245
    827.0000
    3.4249
    57.4214
    .0000
    1.0000

    129.0674
    697.5000
    7.1853
    88.1477
    .0000
    1.0000

    89.5676
    663.0000
    4.7355
    88.1477
    .0000
    1.0000

    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    STREAM ID
    NAME
    PHASE
    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    42

    PRO/II

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-54
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    STREAM MOLAR COMPONENT RATES
    Mar95
    ==============================================================================
    STREAM ID
    NAME
    PHASE

    PRO/II

    LIQUID

    11
    C4S
    LIQUID

    LIQUID

    76.5017
    348.5029
    59.5000
    33.9996
    50.9997
    2.2556
    4.4354E-03
    4.1771
    3.2699E-10
    .0000
    1.4317E-12

    3.5071E-15
    3.5079E-16
    9.5072E-18
    2.1428E-16
    6.0544E-18
    3.3171E-15
    4.7170E-15
    .0210
    2.0917E-15
    374.9998
    .0000

    76.4964
    348.4884
    59.4998
    33.9994
    50.9996
    2.2556
    4.4129E-03
    3.6309E-03
    3.2802E-10
    .4101
    4.6466E-12

    5.3472E-03
    .0146
    1.5195E-04
    1.9789E-04
    1.0287E-04
    5.1219E-06
    2.2466E-05
    4.1942
    2.9373E-13
    374.5899
    5.6091E-24

    TOTAL RATE, KG-MOL/HR

    575.9411

    375.0208

    572.1573

    378.8045

    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    38.0000
    792.5000
    2.9436
    57.4214
    .0000
    1.0000

    38.0000
    793.0000
    .9829
    18.0158
    .0000
    1.0000

    38.7285
    792.0000
    2.9184
    57.5782
    .0000
    1.0000

    38.8592
    792.0000
    1.0081
    18.1725
    .0000
    1.0000

    13

    14

    16

    LIQUID

    MIXED

    15
    FLARE GAS
    VAPOR

    LIQUID

    5.3472E-03
    .0146
    1.5195E-04
    1.9789E-04
    1.0287E-04
    5.1219E-06
    2.2466E-05
    4.1942
    2.9373E-13
    374.5899
    5.6091E-24

    5.3472E-03
    .0146
    1.5195E-04
    1.9789E-04
    1.0287E-04
    5.1219E-06
    2.2466E-05
    4.1942
    2.9373E-13
    374.5899
    5.6091E-24

    3.4358E-03
    .0116
    1.2109E-04
    1.2642E-04
    8.2306E-05
    4.1733E-06
    7.1040E-08
    8.9556E-04
    6.0438E-15
    .0112
    4.0613E-28

    1.9115E-03
    2.9666E-03
    3.0860E-05
    7.1469E-05
    2.0563E-05
    9.4868E-07
    2.2395E-05
    4.1934
    2.8769E-13
    374.5787
    5.6087E-24

    378.8045

    378.8045

    .0274

    378.7771

    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    STREAM ID
    NAME
    PHASE
    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    TOTAL RATE, KG-MOL/HR

    10

    LIQUID

    12

    43

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-55
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    STREAM MOLAR COMPONENT RATES
    Mar95
    ==============================================================================
    STREAM ID
    NAME
    PHASE

    MIXED

    15
    FLARE GAS
    VAPOR

    LIQUID

    99.0000
    757.5000
    2.7497
    18.1725
    .0000
    1.0000

    99.0991
    241.0000
    2.7497
    18.1725
    7.2406E-05
    .9999

    99.0991
    241.0000
    1.0558E-03
    40.9009
    1.0000
    .0000

    99.0991
    241.0000
    2.7487
    18.1708
    .0000
    1.0000

    17

    18

    19

    LIQUID

    LIQUID

    LIQUID

    20
    MEOH RECYC
    LIQUID

    1.9115E-03
    2.9666E-03
    3.0860E-05
    7.1469E-05
    2.0563E-05
    9.4868E-07
    2.2395E-05
    4.1934
    2.8769E-13
    374.5787
    5.6087E-24

    3.5071E-15
    3.5079E-16
    9.5072E-18
    2.1428E-16
    6.0544E-18
    3.3171E-15
    4.7170E-15
    .0210
    2.0917E-15
    374.3913
    .0000

    1.9115E-03
    2.9666E-03
    3.0860E-05
    7.1469E-05
    2.0563E-05
    9.4868E-07
    2.2395E-05
    4.1724
    2.8559E-13
    .1873
    .0000

    1.9115E-03
    2.9666E-03
    3.0860E-05
    7.1469E-05
    2.0563E-05
    9.4868E-07
    2.2395E-05
    4.1724
    2.8559E-13
    .1873
    .0000

    TOTAL RATE, KG-MOL/HR

    378.7771

    374.4123

    4.3647

    4.3647

    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    99.1817
    690.0000
    2.7539
    18.1708
    .0000
    1.0000

    115.7024
    172.5000
    3.1838
    18.0158
    .0000
    1.0000

    30.0000
    103.5000
    4.6134E-03
    31.4703
    .0000
    1.0000

    30.5274
    1724.0000
    5.0499E-03
    31.4703
    .0000
    1.0000

    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    STREAM ID
    NAME
    PHASE
    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    44

    PRO/II

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    13

    14

    LIQUID

    16

    SIMULATION SCIENCES INC.


    PROJECT MTBECASEBOOK
    PROBLEM MTBE PLANT

    PAGE P-56
    VERSION 4.02
    386/EM
    OUTPUT
    SIMSCI
    STREAM MOLAR COMPONENT RATES
    Mar95
    ==============================================================================
    STREAM ID
    NAME
    PHASE

    PRO/II

    21

    22

    LIQUID

    LIQUID

    3.5071E-15
    3.5079E-16
    9.5072E-18
    2.1428E-16
    6.0544E-18
    3.3171E-15
    4.7170E-15
    .0210
    2.0917E-15
    374.9998
    .0000

    3.5071E-15
    3.5079E-16
    9.5072E-18
    2.1428E-16
    6.0544E-18
    3.3171E-15
    4.7170E-15
    .0210
    2.0917E-15
    374.9998
    .0000

    TOTAL RATE, KG-MOL/HR

    375.0208

    375.0208

    TEMPERATURE, C
    PRESSURE, KPA
    ENTHALPY, M*KJ/HR
    MOLECULAR WEIGHT
    MOLE FRAC VAPOR
    MOLE FRAC LIQUID

    115.7115
    862.0000
    3.1933
    18.0158
    .0000
    1.0000

    54.0512
    827.5000
    1.4516
    18.0158
    .0000
    1.0000

    FLUID
    1
    2
    3
    4
    5
    6
    7
    8
    9
    10
    11

    RATES, KG-MOL/HR
    NC4
    IC4
    1BUTENE
    BTC2
    BTT2
    IBTE
    MTBE
    MEOH
    TBA
    H2O
    DIB

    45

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