CSTR: Reaction Rate Kinetics

The Problem Statement: Reaction: Decomposition of di-t-butyl peroxide (DTBP) to acetone and ethane
(CH ) COOC (CH ) 2(CH ) 2 CO + C 2 H 6

Reaction !inetics:
k c = 2'#%& $ "# 2 min " rA = k c C A

Reaction conditions: Temperature "&('6 o) Pressure (%"'* mm+, -eed and initial conditions: "## !mol.h of (DTBP) at ""# o) and /6# mm+, 0nformation for steady state: "' Reaction is isothermal 2' )on1ersion 2ith respect to DTBP is *&3 ' Reference temperature for heat of reaction is 2& o) Perform a simulation to determine the 1olume of the reactor at steady state to achie1e the desired con1ersion4 the steady state heat duty and the steady-state mole rates of components in the product stream' Procedure: 5tep ": )reatin, the -lo2 sheet 5tep 2: -ormattin, 6n,ineerin, 7nits and 5electin, )omponents 5tep : 6nterin, the feed stream composition 5tep (: 6nterin, the reactor specs 5tep &: Runnin, the simulation and retrie1in, the results

Step 1: Creating the flow sheet -rom the -ile menu select 8e24 sa1e to desired directory' 5elect and clic! the kinetic reactor, feed and product icons on the 2or!space' )onnect the three usin, the stream icon.

Step 2: Formatting Engineering nits and Selecting Components 9t the top of the screen chan,e the scroll do2n menu from -lo2sheet to 5imulation' :o to the Format menu and select Engineering Units. 7se the SI option at the bottom to con1ert all units at the same time' The desired units for each cate,ory may also be selected indi1idually' )lic! ;< to continue'

8ext :o to Thermophysica on the menu bar and clic! on Components !ist' -ind DTBP (Di tertiary butyl peroxide)4 acetone4 and ethane from the )+6=)9D components list and add them to the component list' )lic! ;< to continue'

The Thermodynamics >i?ard 2ill then appear4 enter the desired information' )lic! ;< to )ontinue' The <-@alue >i?ard can be accessed any time by clic!in, on the Thermophysica menu and then scrollin, do2n to <-@alue >i?ard' )lic! ;<' ;n the second screen select the 5R< eAuation of state if the 780-9) eAuation of state does not 2or!' )lic! ;<'

Step !: Entering the feed stream composition Double clic! on the feed stream and enter the feed information (temperature4 pressure4 total flo2 rate and component mole fractions) ,i1en in the problem statement' )lic! once on F ash to ,et the feed stream enthalpy and 1apor fraction in feed at the feed conditions' )lic! ;<' )lic! on the 6xit stream and input the isothermal temperature and pressure' )lic! -lash' )lic! ;<'

Step ": Entering the reactor specs Double clic! on the reactor' General Specifications Page: Number of reactions" 9s there is only one reaction in the problem statement4 enter B"C Reactor Pressure" 6nter the reactor pressure as ,i1en in the problem statement ((%"'* mm+,) Pressure Drop" 9s there is no pressure drop specified 2ithin the reactor' Dea1e this blan!' Kinetic Rate Expression" There are t2o options for this' The default option #Standard$ is used 2hen the rate eAuation is in standard 9rrhenius form' The other option #User Specified$ is used 2hen the rate la2 is not in its standard form and the user needs to enter this manually' -or more information on this4 the user can al2ays clic! on the he p button that appears at the bottom left corner on this pa,e' -or this problem4 the !inetic rate expression is ,i1en to the user' 5o4 the User Specified option should be selected' Reaction Phase" 9s the reactant4 DTBP and one product4 ethane4 are in 1apor phase at reaction pressure and temperature and the other product4 acetone is in liAuid phase4 %apor &eaction, 'i(ed )hase radio button should be selected' Specify Reactor Type" 9s the reactor described in the problem statement is a )5TR4 CST& should be selected form the drop box' Thermal Mo e" 9s the temperature of the reaction is ,i1en as "&('6 o)4 Isotherma option should be selected' Specify !alculation Mo e" 9s the desired con1ersion is ,i1en in the problem statement4 Specify Con*ersion, Ca cu ate %o ume option should be selected' Reactor "olume" This needs to left blan! as this is the 1alue that is reAuired to be calculated in the simulation' Key !omponent" The !ey component to specify con1ersion is DTBP and this is selected from the drop box' !on#ersion" The con1ersion 2ith respect to the !ey component4 DTBP is ,i1en as *&3 and this con1ersion (#'*&) is entered in this field'

#on$t Clic% $K &et' There is more to complete in the More Specifications page'

More Specifications"
% of &terations and Tolerance can be left blan! as these are optional fields' Reaction Engineering 'nits" )han,e the units so that the units are consistent 2ith the rate la2 ()han,e time units to min) Temperature reference for heat of reaction" 6nter 2& o) in this field' E it reaction number" )an be left blan!'

)lic! O+ after completin, the specifications pa,e' 9 ne2 2indo2 2ill appear and the stoichiometric coefficients should be entered in this 2indo2' Remember Reactants are ne,ati1e (-)4 2hile products are positi1e (E)' )lic! O+ after enterin, the coefficients'

Because the User Specified option is selected for !inetic rate expression4 another 2indo2 2ith the title Unit" ,-User &ate E(pressions appears' 0f a separate @isual Basic code is a1ailable4 the user can bro2se those files usin, options a1ailable on Fi e path tab' -or most practical purposes4 the user can ,o directly to the &(n, tab and complete the information as follo2s: .ame for the Chemica &eaction" DTBP decomposition %aria/ es for User &ate E(pressions" )+6=)9D supplies the user 2ith the 1ariables described in this section to be used for user rate expressions' 0rite User &ate E(pression" #'#2#%&$)##

)lic! O+ 2hen finished' The follo2in, 2indo2 2ill appear to confirm that 2e are allo2in, the coo!ies from an existin, excel file so that the @isual Basic pro,ram accesses the rate expression specified by us' )lic! on 1es to continue'

Step (: Running the simulation and retrie)ing the results: 8o2 the simulation is ready to run' )lic! once on & at the top of the screen to run the simulation' 9lternati1ely4 one can run the simulation by clic!in, on &un on the menu bar and selectin, &un a . The status of the simulation can be found at the bottom left hand corner of the screen' The messa,e4 &un Finished appears in this place if the run is successfully completed' The 1olume of the reactor for the desired con1ersion can be found from the 2enera specifications page (double clic! on the reactor for this screen) to be 6'& e( m ' 9lternati1ely4 all the results associated 2ith the 7nit operation4 )5TR can be found by clic!in, &esu ts on the menu and selectin, Unit Op3s and enterin, the number the )5TR is associated 2ith (B"C in this case) on the flo2 sheet' The )5TR results 2ill then be a1ailable in a >ordPad file'

5imilarly4 the product stream properties can found either by clic!in, once on the product stream or by clic!in, once on &esu ts on the menu4 selectin, Stream Composition and then clic!in, on A Streams. The results 2ill a,ain be a1ailable in a >ordPad file'

*ou +re #one'

9 fe2 hints: 0f )+6=)9D ,i1es you a # slope error4 you need to ma!e sure your =ore 5pecifications ha1e been typed in correctly' Fou may ha1e to run the reactor as a P-R then as a )5TR' 0f you ,et a mass balance error ma!e sure your reaction rate and stoichiometric coefficients are typed in correctly' 0f you ha1e chec!ed all of the abo1e and you are still ,ettin, an error4 you may 2ant to close )+6=)9D and try a,ain' 5ometimes the pro,ram stops ta!in, your corrections' Fou may actually ha1e to close the pro,ram se1eral times before you ,et it to run'