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Chemical Identity

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A chemical species is said to have reacted when it has lost its chemical identity. The identity of a chemical species is determined by the kind, number, and configuration of that species' atoms. Reaction Video: Carbon Dioxide and Magnesium Three ways a chemical species can lose its chemical identity:

1. decomposition 2. combination 3. isomerization

Reaction Rate (p.2)

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The reaction rate is the rate at which a species looses its chemical identity per unit volume. The rate of a reaction can be expressed as the rate of disappearance of a reactant or as the rate of appearance of a product. Consider species A: A B

rA = the rate of formation of species A per unit volume -rA = the rate of a disappearance of species A per unit volume rB = the rate of formation of species B per unit volume Example: A B

If B is being created at a rate of 0.2 moles per decimeter cubed per second, ie, the rate of formation of B is, rB = 0.2 mole/dm3/s Then A is disappearing at the same rate: -rA = 0.2 mole/dm3/s the rate of formation of A is rA = -0.2 mole/dm3/s For a catalytic reaction, we refer to -rA', which is the rate of disappearance of species A on a per mass of catalyst basis. NOTE: dCA/dt is not the rate of reaction Is sodium hydroxide reacting? Consider species j:

rj is the rate of formation of species j per unit volume [e.g. mol/dm3*s] rj is a function of concentration, temperature,pressure, and the type of catalyst (if any) rj is independent of the type of reaction system (batch, plug flow, etc.) rj is an algebraic equation, not a differential equation

We use an algebraic equation to relate the rate of reaction, -rA, to the concentration of reacting species (e.g., CA) and to the temperature (T) at which the reaction occurs [e.g. -rA = k(T)CA2]. Reaction Video: Sodium with Chlorine Would you like to see some other rates of reaction? The Convention for Rates of Reaction

General Mole Balance Equation (p.6)

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FA0= Entering molar flow rate of A (mol/time) FA= Exiting molar flow rate of A (mol/time) GA= Rate of generation(formation) of A (mol/time) V = Volume (vol e.g. m3) rA= rate of generation(formation) of A (mole/timevol) NA= number of moles of A inside the system Volume V (mols)

How about testing what you've learned?

Mole Balance on Different Reactor Types (p.25)

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The GMBE applied to the four major reactor types (and the general reaction, A->B): Reactor Differential Algebraic Integral

Batch

CSTR

PFR

PBR

Polymath ODE Solver Tutorial


First, launch Polymath, either from the CD included with the course textbook, or from your hard drive if you have previously installed Polymath. You will now see a window that looks like this.

To use the ODE solver in Polymath, first click Program, then "DEQ Differential Equations". This will bring up another window, which looks like this.

You can enter equations by pressing the "d(x)+" button. This will bring up a window in which you can enter a differential equation. You will also need to specify an initial value for the differential variable.

Pressing the "x=+" button brings up a different window in which you can specify other explicit equations in your system. In the window above, there is a variable that has not been specified, as indicated by the red X. The information following the X will tell you what variables have not been specified. Also make sure to click the "ini-finl" button to specify initial and final values for the solution of the differential equations. When all of the necesary information has been specified, the screen will look like this.

Now you are ready to run the simulation. The simulation will output different things depending on what is selected. Currently, Graph is selected. If you press the pink arrow, a graph of the solution is generated.

Selecting different outputs will cause different things to be generated. If you select "Report",

a summary of the results will be displayed.

The report gives a lot of information including the initial and final values of every variable present, the minimum and maximum values of the variables in the given interval, and the equations you entered. The other choice is "Table".

Selecting "Table" will cause a data table to be generated. It includes the values of the variables at each different step in the differential variable, in this case, time t. To get an output that you had not previously selected, you will need to rerun the simulation by clicking on the purple arrow.

2. Conversion and Reactor Sizing*

Topics
1. 2. 3. 4. 5. 6. 7. Conversion Design Equations Reactor Sizing Numerical Evaluation of Integrals Reactors in Series Space Time Useful Links top

1. Conversion
Consider the general equation

The basis of calculation is always the limiting reactant. We will choose A as our basis of calculation and divide through by the stoichiometric coefficient to put everything on the basis of "per mole of A".

The conversion X of species A in a reaction is equal to the number of moles of A reacted per mole of A fed, ie

Batch

Flow

What is the maximum value of conversion?

For irreversible reactions, the maximum value of conversion, X, is that for complete conversion, i.e. X=1.0. For reversible reactions, the maximum value of conversion, X, is the equilibrium conversion, i.e. X=Xe.

Batch: Moles A remaining = NA = Moles A initially - Moles A reacted NA= NA0 - moles A initially x (moles A reacted)/(moles A fed)
NA = NA0 - NA0X

Flow: Rate of Moles of A leaving FA = Rate of Moles of A fed - Rate of Moles of A reacted =
FA= FA0 - Rate of moles A fed x (moles A reacted)/(moles A fed) FA = FA0 - FA0X

2. Design Equations (p. 34-41)

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The design equations presented in Chapter 1 can also be written in terms of conversion. The following design equations are for single reactions only. Design equations for multiple reactions will be discussed later.
Reactor Mole Balances in Terms of Conversion (Click on Reactor to see picture) Reactor Differential Algebraic Integral

Batch

CSTR

PFR

PBR

3. Reactor Sizing (p. 41-56)

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By sizing a chemical reactor we mean we're either detering the reactor volume to achieve a given conversion or determine the conversion that can be achieved in a given reactor type and size. Here we will assume that we will be given -rA= f(X) and FA0. In chapter 3 we show how to find -rA= f(X). Given -rA as a function of conversion,-rA=f(X), one can size any type of reactor. We do this by constructing a Levenspiel plot. Here we plot either or as a function of X. For

vs. X, the volume of a CSTR and the volume of a PFR can be represented as the shaded areas in the Levenspiel Plots shown below:

2.1 Using the Ideal Gas Law to Calculate CA0 and FA0

2.2 Levenspiel plots in terms of concentrations

4. Numerical Evaluation of Integrals (Appendix A.4)

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The integral to calculate the PFR volume can be evaluated using a method such as Simpson's One-Third Rule (pg 1014):

NOTE: The intervals ( ) shown in the sketch are not drawn to scale. They should be equal.

Simpson's One-Third Rule is one of the more common numerical methods. It uses three data points. Other numerical methods (see Appendix A, pp 1009-1015) for evaluating integrals are:
1. Trapezoidal Rule (uses two data points) 2. Simpson's Three-Eighth's Rule (uses four data points) 3. Five-Point Quadrature Formula

2.1 Numerical Evaluation of an Integral

5. Reactors in Series
Given -rA as a function of conversion, one can also design any sequence of reactors:

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Only valid if there are no side streams

Consider a PFR between two CSTRs

2.3 Use Levenspiel plots to calculate conversion from known reactor volumes One of the goals of the course is to have the readers further develop their critical thinking skills. One way to achieve this goal is through Socratic questioning. Throughout the course

students will be asked to write questions on critical thinking drawing from information the Preface section B2. Below are some examples of critical thinking questions (CTQ) that are either superficial or don't use R. W. Paul's Six Types of Socratic Questioning 2.4 Reactors in Series CSTR-PFR-CSTR What if ...? 2.2 Old exam questions

6. Space Time (p. 57)

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The Space time, tau, is obtained by dividing the reactor volume by the volumetric flow rate entering the reactor:

Space time is the time necessary to process one volume of reactor fluid at the entrance conditions. This is the time it takes for the amount of fluid that takes up the entire volume of the reactor to either completely enter or completely exit the reactor.
Sample Industrial Space Times Reaction (1) C2H6 C2H4 + H2 (2) Reactor Temperature 860C 100C Pressure atm Space Time

PFR

2 1

1s 2h 1 s < < 400 s 0.2 s 4.5 s 20 min

CH3CH2OH + HCH3COOH CH3CH2COOCH3 CSTR + H2O PBR PBR PBR CSTR

(3) Catalytic cracking (4) C6H5CH2CH3 C6H5CH = CH2 + H2 (5) CO + H2O CO2 + H2 (6) C6H6 + HNO3 C6H5NO2 + H2O

490C 600C 300C 50C

20 1 26 1

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