THE UNIVERSITY OF NOTTINGHAM MALAYSIA

H83 RED Coursework 2010/2011

Section 2 & 3 Answer
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Reactor Design Coursework 2 & 3

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Question 2(a)
At 73% conversion, weight of catalyst needed is 0.0425 g cat per tube. If the rate law is rA = kPA 2/3PB 4/3 with k = 0.1K mol atm-2 g-1 cat s-1, it will increase the required weight of catalyst.

Derived:
FAO x

= k PA1/3PB2/3 )* = k* PA2/3PB4/3 = 0.1k (PA1/3PB2/3)2 = 0.1[k (PA1/3PB2/3) (PA1/3PB2/3)] = 0.1/k . [FAO x (dX/dW)]2 (at gas phase, P=CRT)

New:
FAO x(

)*

= 0.1 FA0/k . (dX/dW)2 = 12 (dX/dW)2

(FA0=2; k = 0.0167)

If the rate law is rA = kPA 2/3PB 4/3 with k = 0.1K mol atm-2 g-1 cat s-1, it requires more catalyst. Function of dX/dW is smaller than 1, thus (dX/dW)2 becomes even smaller. The multiplication of integer will not change the answer significantly but also remain the answer to be smaller than 1. Therefore, more catalyst is needed to reach the desired conversion. The conclusion is the weight of catalyst increases.

Question 2(b)
CA = 0.0015 mol/m3 CB = 158.8778 mol/m3 CC = 0.0002 mol/m3 XA = 0.9768 XB = 0.3889

Reactor Design Coursework 2 & 3

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Question 3
Figure 3: Temperature profile along PFR

Figure 4: Flowrate profile along PFR

Reactor Design Coursework 2 & 3

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Temperature profile along the reactor: The reaction is an exothermic reaction. Therefore along the reactor, the temperature has increased until a steady temperature around 0.6 dm3 to 0.7 dm3. The temperature 740K that reached is where the reaction reaches steady state and its maximum. Moreover, the reaction should be complete at that segment. Conclusively, volume of reactor 0.7 dm3 is sufficient for the system reaction. Flowrate profile along the reactor: Complete reaction is also shown to be done at 0.7 dm3. A is fully utilised to produce B and C. The production of B is more than C as stoichoimetry amount of A needed to produce B is lesser than that of C. Change of reaction heat:

Figure 4: Temperature Profile after Changing H

Figure 5: Flowrate Profile after Changing H

The reaction has shifted from exothermic reaction to endothermic reaction. The temperature of reaction has therefore reduced. In addition, productions of both B and C also reduce as both reactions require heat output then input, somehow, the production of C is far lesser than that of B as its reaction heat output is far more than B. Moreover, the first reaction is the only reaction undergoes thus C is only produced in very small amount. The reaction has to be complete and A can only be fully converted with reactor with volume of 5000dm3. It is too big and not cost effective for the production of the desired product.

Reactor Design Coursework 2 & 3

OOI CHEL GEE (005093)

Question 2a
A) Information given: Customised data: i=0.3; j=1.2; K=0.0167; W(atm)=11; X=10.0; y(mm)=26; Z=0.41. Reaction: 0.3A + 1.2B -> C A + 4B -> 10/3 C aA + bB -> cC @ T = 300C ; Po = W= 11 atm -rA = kPA1/3PB2/3 ; k=0.0167mol/atm.g cat.s FAO = 100 x X = 100 x 10 = 1000 kmol/hr Equipment: Total numbers of tubes = X x 50 = 500 Db = y = 26mm = 0.026m C = 1950 kg/m3 Inflow fluid characteristics: = Z = 0.41 0 = 6.4223 kg/m3 (Perrys handbook) f = 0.1068 kg/m.hr (Perrys handbook) MwA = 30 g/mol; MwB = 20 g/mol B) Calculation: Substances A B C Total Initial FAO FBO 0 Change -XFAO -(b/a)XFAO +(c/a)XFAO Remain FAO-XFAO FAO (1-X) FBO-(b/a)XFAO FAO (-4X) (c/a)XFAO FAO (10/3)X FTO+(-1-b/a+c/a)X FTO+X

Let =FBO/FAO , =Change in total number of mole per mole of A reacted. Assume reactor is fed by stoichiometry mixture, thus, =b/a; =-1-b/a+c/a Molar flow rate for each tube:

FAtube = i)

; FBtube = b/a x FAtube Design equation FAO = -rA

ii)

Rate Law -rA = kPA1/3PB2/3 (at gas phase, P=CRT) = k(CART)1/3(CBRT)2/3 = kRT.CA1/3.CB2/3

Reactor Design Coursework 2 & 3 iii) Stoichiometry For gas phase: v CA = vo(1+X) = vo(1+X)/y = FA /v = = = = = iv) Combining FAO x = kRT.CA1/3.CB2/3 = kRT. (
( ( ) ) ( ( ( ( ( ( ( ( ( ( ) ) ) ) ) ) ) ) ) )

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(isothermal: T=To; y=P/Po) (FA = FAO (1-X))

CB = FB /v

)1/3 .(
( ( ) )

( (

) )

)2/3

= (1/4)2/3. kRT = k (
( ) )

Where k= (1/ )2/3. kRTCAO = (1/4)2/3. kPAO Hence: =

( ( ) )

(PAO = CAORT)

_____________________________________________(a)

Reactant A at the entrance into reactor yAO = FAO / FTO = FAO / (FAO + FBO) = FAO / (FAO + (b/a)FAO) = yAO . PAO = yAO .PO Therefore, k is obtained. v) Pressure drop = (1 + )__________________________________________________(b)

2 (1

(1

Reactor Design Coursework 2 & 3 Therefore, mAO = FAO x MwA ; mBO = FBO x MwB Total mass flowrate: mTO = mAO + mBO Superficial velocity, G = mTO / AC O can be obtained so as . vi)

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Combining with mole balance and considering the pressure drop equation, solve the two differential equation (a) and (b)

Matlab code M file 1: RedQuestion2a Calculation and graph plotting

% Matlab coursework 2010/2011 % Question2a clc clear all % Given value: i=0.3; j=1.2; K=0.0167; W=11.0; X=10.0; Y=26; Z=0.41; T=300; FaoTotal=100*X; Po=W*101.325; %kPa Db=Y/1000; Dp= 0.005; denc=1950; void=Z; conv=0.73; k=0.0167; Mra=30; Mrb=20; a=i; b=j; c=1; disp([num2str(a) 'A +' num2str(b) 'B ->' num2str(c) 'C']) disp(['-rA=kPa^(1/3)Pb^(2/3)']) %Molar flowrate Tubes=X*50; Fao=FaoTotal/Tubes %mol/hr %Mole balance sita=j/i; yao=1/(1+sita); esp=yao*(-a/a-b/a+c/a) Pao=yao*Po; %kPa k1=k*Pao/101.325/(4^(2/3))*3600 %mol/g cat.hr disp(['-rA=' num2str(k1) '(1-X)y/(1+sigma*X)']) %Superficial velocity mao=Fao*Mra/1000; %kg/hr mbo=sita*Fao*Mrb/1000; %kg/hr mTo=mao+mbo; %kg/hr Ac=pi()/4*(Db)^2; %m2; G=mTo/Ac; %kg/m2.hr %beta %at 300C, 11atm: den0=6.4223 ; %kg/m3 vis0=0.1068; %kg/m.h gc=12960000; %kg/h2.m.Pa beta=G*(1-void)/den0/gc/Dp/(void)^3*(150*(1-void)*vis0/Dp+1.75*G); %Pa/m %alpha alpha=2*beta/Ac/denc/(1-void)/Po/1000/1000 %1/g cat %key value of k1,Fao,alpha,esp obtained into funtion2a.m

Reactor Design Coursework 2 & 3

OOI CHEL GEE (005093)

wspan = [0 0.0425]; z0=[0;1]; [w,z] = ode15s(@function2a,wspan,z0); x=z(:,1); y=z(:,2); plot (w,x,w,y); xlabel('W,weight(g)'); ylabel('X,y'); M % % % % % % % % % % file 2: Funtion2a ode solver "function2a" %Inputs are: w= weight z= [z(1);z(2)]=[x;y] Outputs is: zdot=[k1*(1-z(1))/(1+esp*z(1))*z(2)/Fao;-alpha/2/(z(2))*(1+esp*(z(1)))] z(1)=X z(2)=y zdot(1)=dX/dW zdot(2)=dy/dW

function zdot=function2a(w,z) k1=52.489; Fao=2; esp=-0.3333; alpha=6.5490e-008; zdot(1,:)=(k1*(1-z(1))/(1+esp*z(1))*z(2)/Fao); zdot(2,:)=(-alpha/2/(z(2))*(1+esp*(z(1))));

Figure 1: Overall graph of X,Y versus weight of catalyst

Reactor Design Coursework 2 & 3

OOI CHEL GEE (005093)

Figure 2: Overall graph of X,Y versus weight of catalyst (zoomed in)

At 73% conversion, weight of catalyst needed is 0.0425 g cat. If the rate law is rA = kPA 2/3PB 4/3 with k = 0.1K mol atm-2 g-1 cat s-1, it will increase the required weight of catalyst.

Derived:
FAO x

= k PA1/3PB2/3 )* = k* PA2/3PB4/3 = 0.1k (PA1/3PB2/3)2 = 0.1[k (PA1/3PB2/3) (PA1/3PB2/3)] = 0.1/k . [FAO x (dX/dW)]2 (at gas phase, P=CRT)

New:
FAO x(

)*

= 0.1 FA0/k . (dX/dW)2 = 12 (dX/dW)2

(FA0=2; k = 0.0167)

Function of dX/dW is smaller than 1, thus (dX/dW)2 becomes even smaller. The multiplication will not change the answer significantly but also remain the answer to be smaller than 1. Therefore, more catalyst is needed to reach the desired conversion. The conclusion is the weight of catalyst increases.

Reactor Design Coursework 2 & 3

OOI CHEL GEE (005093)

Question 2b
A) Information given: Customised data: i=1.2; j=1.05; K=0.0167; X%=20.0; Y%=80; Z(atm)=40 Reaction: (in CSTR) 1.2 A + B -> C + D ..(1) 1.05 C + B -> D + E .(2) @ T = 1500K; Po = Z= 40 atm rC = k1 CACB0.5 ; k1 =5 (m3 mol-1)0.5hr-1 0.5 rE = k2 CCCB ; k2 =3 (m3 mol-1)0.5hr-1 Equipment: Volume, V = 200 ft3 = 5.663369 m3 Inflow fluid characteristics: Volumetric flowrate, v0 = 0.1 ft/s = 10.1941 m3/hr Feed: 20% A, 80% B B) Calculation:

(i)

Mole balance For CSTR, assume steady state and no accumulation, thus mole balance: Fio Fi + ri V =0 A B C FAO FA = -rA V FBO FB = -rB V FC FCO = rC V CAO v0 CA v0= -rA V CBO v0 CB v0= -rB V CC v0 CC0 v0= rC V CAO CA = -rA CBO CB = -rB CC CC0 = rB

(ii)

Relative rates Reaction (1): . = A: r1A = -1.2r1C B: r1B = -r1C D: r1D = r1C Reaction (2): C: r2C = -1.05r2E B: r2B = -r2E D: r2D = r2E
.

= -1.2 k1CACB0.5 = - k1CACB0.5 = k1CACB0.5 = = =

= -1.05 k2CCCB0.5 = - k2CCCB0.5 = k2CCCB0.5

(iii)

Net rate of reaction A: rA = r1A = -1.2 k1CACB0.5

Reactor Design Coursework 2 & 3 B: rB = r1B + r2B C: rC = r1C + r2C D: rD = r1D + r2D E: rE = r2E (iv) = = = = - k1CACB0.5 - k2CCCB0.5 k1CACB0.5 -1.05 k2CCCB0.5 k1CACB0.5 + k2CCCB0.5 k2CCCB0.5

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Evaluating parameters CTO = CAO = yAO CTO CBO = yBO CTO CCO = 0 Let = v0/V (isothermal and isobaric reaction)

(v)

Combine mole balances, net rate and concentrations Combining yAO. CTO CA = 1.2 k1CACB0.5 . yBO. CTO CB = (k1CACB0.5 + k2CCCB0.5) CC = (k1CACB0.5 -1.05 k2CCCB0.5) Conversion XA = XB = = = Solving using Matlab CAO CA - 1.2 k1CACB0.5 . = 0 CBO CB - (k1CACB0.5 + k2CCCB0.5) =0 - CC + (k1CACB0.5 -1.05 k2CCCB0.5) =0

A B C (vi)

Matlab code M file 1: RedQuestion2b Calculation

% Matlab coursework 2010/2011 % Question2b clc clear all %Given value: i=1.2; j=1.05; X=0.2; Y=0.8; Z=40; T0=1500; %K P0=Z; %atm R=8.205746e-5; %m3.atm/K/mol yao=X; ybo=Y; v0=10.1941; %m3/hr V=5.663369; %m3 k1=5; %(m3mol-1)^0.5 x hr-1 k2=3; %(m3mol-1)^0.5 x hr-1 a1=i; b1=1; c1=1; d1=1;c2=j;b2=1;d2=1;e2=1; tau=V/v0; %hr CT0=P0/R/T0; %mol/m3 Cao=yao*CT0;

Reactor Design Coursework 2 & 3

Cbo=ybo*CT0; syms Ca Cb Cc; f1=Cao-Ca-(1.2*k1*Ca*Cb^0.5)*tau; f2=Cbo-Cb-(k1*Ca*Cb^0.5+k2*Cc*Cb^0.5)*tau; f3=-Cc+(k1*Ca*Cb^0.5-1.05*k2*Cc*Cb^0.5)*tau; [Ca,Cb,Cc]=solve(f1,f2,f3); Ca=double(Ca) %mol/m3 Cb=double(Cb) %mol/m3 Cc=double(Cc) %mol/m3 Xa=(Cao-Ca)/Cao Xb=(Cbo-Cb)/Cbo

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The calculation has given several answers for each parameter, upon filtering, the appropriate answer is listed as below: CA = 0.0015 mol/m3 CB = 158.8778 mol/m3 CC = 0.0002 mol/m3 XA = 0.9768 XB = 0.3889

Reactor Design Coursework 2 & 3

OOI CHEL GEE (005093)

Question 3
A) Information given: Customised data: i=1.2; j=1.0; K=1; X(C) = 150 Reaction: (in PFR) 1.2 A -> 1.0 B ..(1) 1.0 A -> C .(2) @ T0 = X= 150C; r1A = -k1A CA ; k1A =10 exp* ( r2A = -k2A CA ; k2B =0.1 exp* (
2

)+s-1 ; )+s ;
-1

= 4000K = 8000K

= =

20 000 0 000

(1) (2)

Inflow fluid characteristics: FA0 = 200 mol/s; CA0 = 0.2 mol/dm3 ; TA = 90C CPA = 90 J/mol.K; CPB = 90 J/mol.K ; CPC = 180 J/mol.K U = 3000 J/m3.s.K B) Calculation:

(i)

Temperature profile along reactor Energy Balance: + =

At steady state no accumulation of energy. No shaft work. Therefore, CPi is constant: Design equation: = Thus: + ( ) =0 ( ) + =0 + ( ) =0

Reactor Design Coursework 2 & 3

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Arranging: ( ) Area is constant, hence: ( ) = =

) (

+ ( )+ (

) )

=0

( ( )+ ( ))

However, A is not given, thus equation (a) is used instead of (b). ( ) ( )+ ( ) = ( + + ) (ii) Flowrate profile along reactor For PFR, = : = = = (iii) Evaluating parameters

Rate Laws
Reaction (1): . = B: r1B = -1/1.2 x r1A Reaction (2): A: r2C = -r2A = = -k2ACA2 = - k1A CA - k2A CA2 = 1/1.2 k1ACA = k2ACA2 = -1/1.2 k1ACA

Net Rate

rA = r1A + r2A rB = -r1B rC = -r2C

Concentrations
CA = CB = CC = FT =

Isobaric and non-isothermal reaction (gas phase): ( )( ) ( )( ) ( )( ) + +

Reactor Design Coursework 2 & 3 Matlab code M file 1: Function3

% % % % % % % "function3" Inputs are: v= volume

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Outputs is: z(1)=Fa, z(2)=Fb, z(3)=Fc, z(4)=T; zdot(1)=dFa/dv;zdot(2)=dFb/dv;zdot(3)=dFc/dv;zdot(4)=dT/dv;

function zdot=function3(v,z) FT=z(1)+z(2)+z(3); k1a=10*exp(4000*(1/300-1/z(4))); %1/s k2a=0.1*exp(8000*(1/300-1/z(4))); %1/s CT0= 0.2; % mol/dm3 T0=150+273.15; Ta=90+273.15; %deg C Ca=CT0*(z(1)/FT)*(T0/z(4)); %J/mol/K Cb=CT0*(z(2)/FT)*(T0/z(4)); %J/mol/K Cc=CT0*(z(3)/FT)*(T0/z(4)); %J/mol/K U=3000/1000; %J/dm3/s/K r1a=-k1a*Ca; r2a=-k2a*Ca^2; %Reaction Rate: zdot(1,:)=r1a+r2a; zdot(2,:)=-1/1.2*r1a; zdot(3,:)=-r2a; zdot(4,:)=(20000*(-(r1a))+60000*(-(r2a))+U*(Taz(4)))/(z(1)*90+z(2)*90+z(3)*180);

M file 2: RedQuestion3 (Temperature)

% Matlab coursework 2010/2011 % Question3 (Temperature Profile) clc clear all %Temperature Profile vspan = [0 1]; tspan=[200;0;0;423.15]; [v,z] = ode45(@function3,vspan,tspan); T=z(:,4); plot(v,T);title('Temperature profile'); xlabel('Volume,v(dm3)'); ylabel('Temperature,T(K)');

M file 3: RedQuestion3 (Flowrate)

% Matlab coursework 2010/2011 % Question3 (Temperature Profile) clc clear all %Flowrate Profile vspan = [0 1]; fspan=[200;0;0;423.15]; [v,z] = ode45(@function3,vspan,fspan); F=z(:,1:3) plot(v,F); title('Flowrate profile'); xlabel('Volume,v(dm3)'); ylabel('Flowrate,F (mol/s)');

Reactor Design Coursework 2 & 3 Figure 3: Temperature profile along PFR

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Figure 4: Flowrate profile along PFR

Reactor Design Coursework 2 & 3 After changing the reaction rate: = 20 000 = 0 000 Figure 4: Temperature Profile after Changing H

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Figure 5: Flowrate Profile after Changing H

Reference: Pratap, Rudra (2006), Getting Started with Matlab 7: A Quick Introduction for Scientists and Engineers. New York: Oxford. p.144-147.