ChemCAD

Michael Naas, Teddy Wescott, Andrew Gluck

What can ChemCAD do?

Able to model many typical chemical engineering processes in order to

produce results based on user specified input

Help make decisions regarding sizing and costing equipment

Allow the user to select the thermodynamic model best suited to the process
conditions

Save chemical engineers time by performing many complex calculations based

on a few parameters

ChemCAD WILL NOT be able to give you the right answer if you make bad
assumptions or if you use the wrong process design

ChemCAD User Interface

Toolbox

Workspace
Directory

ChemCAD Generated Reports

ChemCAD gives the answers to

your simulations in reports and
graphs

The reports will give all

thermodynamic values based on
the model you chose along with
flow rates and compositions

The graphs can show things such

as the temperature downstream
in a heat exchanger and such

A Few of The Major Tools:

Reactors

Heat Exchangers

Separation Equipment

Distillation Columns (or flash)

Absorbers

Mixers

Condensers

Piping and Feed/Product Streams

The Claus Process in ChemCAD

H2S-rich gas

The reactions in our project

come from the Claus Process

H2S + 1.5 O2 ---> SO2 + H2O

2 H2S + SO2 ---> 3S + 2 H2O

CH4 + 2 O2 ---> CO2 + 2 H2O

These reactions (and possibly

other undesired side reactions)
will occur simultaneously in
each reactor

Elemental sulfur

Reactor Modelling in
Chemcad

Introduction to Reactor Modelling in

Chemcad

Several different types of reactor unit ops are available in chemcad.

Stoichiometric

Equilibrium

Gibbs

Kinetic

Each class of reactor takes different specifications from the user and models
the reaction based upon the specified parameters.

Different reactor models can give different results for the same conditions.

The Reactors

Stoichiometric Reactor

Only can be used for a single reaction.

User specifies the stoichiometric coefficients of the reactants, a key component

and the fractional conversion of the key component.

Reactor computes the outlet stream composition and temperature as well as the
heat duty.

Equilibrium Reactor

Can be used to model multiple reactions.

User specifies the reaction equilibrium coefficients for each reaction (Keqs).

Chemcad computes outlet composition by completeing mass and energy balances

based off of input streams + reactions along with Keqs.

The Reactors cont.

Gibbs Reactor

User specifies operating conditions of the reactor (T,P, components, flow rates).

Chemcad computes the output stream composition as well as its temperature and
pressure by allowing all chemical components to participate in potential reactions
and minimizing the Gibbs free energy of the output stream.

Kinetic Reactor

User supplies rate constants, activation energies, specifies each reaction that is
expected to occur (up to 20 simultaneous reactions may be specified).

Chemcad calculates conversion for a specified reactor size or reactor size for a
given conversion.

Example: Gibbs vs Kinetic. Reactor for

conversion of toluene to benzene.

For an input stream composed of methane, hydrogen, toluene, benzene, and

biphenyl we consider the following two reactions concerning the conversion
of toluene.

The input stream composition is given by

Chemcad analysis:

Kinetic Reactor set-up

Chemcad requires user input for

number of reactions, reactor
pressure, operating mode (adiabatic,
isothermal, etc), reactor type (PFR
or CSTR), and the phase (liquid,
vapor) that the reaction is expected.

Can choose between specifying key

component and conversion, and
calculating reactor volume or
specifying volume and chemcad then
calculates conversion.

Kinetic Reactor set-up cont.

Requires the
stoichiometric
coefficients for reactions
considered.

Also requires activation

energy (Ea) and frequency
factor (ko) for each
specified reactions.

Only will consider

reactions specified by
you.

Reaction Kinetics review

Ko is the frequency factor, has its

origin in statistical mechanics and
collision theory may be found by
fitting data to exponential equation
or modeled theoretically by
molecular modeling.

Ea is activation energy, can often be

approximated through use of Gibbs
free energy of formation for each
chemical component.

Temperature dependency can be

approximated by Van hoff equation

Gibbs Reactor set-up

User must specify thermal

mode, reaction phase, reactor
operating pressure, expected
pressure drop across the
reactor.

Will calculate heat of reaction,

can also input inert spectator
species which impact
pressure/volume and take up
heat but do not react.

Gibbs Reactor set-up

Chemcad will compute componentelement matrix but asks you to

verify before proceeding.

Chemcad does this so that it may

consider all possible reactions
between the specified input
species and then computes outlet
stream composition/conditions by
attempting to minimize the Gibbs
free energy of the products.

Results: Gibbs vs. Kinetic

If you look carefully you can see that although the inputs are identical the outputs are
different.

Results: Gibbs vs. Kinetic

The kinetic reactors mass balance and energy balances are way off so there is probably something
wrong with the kinetic model used for the reactor.

The Gibbs reactor which relies more heavily on thermodynamics works out well balance wise,
thermodynamic model is probably accurate. In reality however we do not know how close the
reaction comes to thermodynamic equilibrium.