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Open Source Chemical Engineering Related Softwares:

As a chemical engineer, after knowing the basic and fundamentals of a


subject, we may use certain softwares to speed up calculation, analysis and even decision
making. Without doubt chemical engineering related softwares are gaining importance
and hence it is imperative to share them here so that all of us can use and apply them. I
found a forum that shares a magnitude of great chemical engineering software (I got to
know about this great collection from vinithbejugamchemicalengineering.blogspot.com
who runs an informative chemical engineering blog).

The forum shares open source chemical engineering softwares such as:

Cantera - Cantera is an open-source, object-oriented software package for problems


involving chemically-reacting flows.

InnoSim - InnoSim is a free suite for physical properties estimation and process
equipment design and rating. It is intended for use by students, scientists and engineers
interested in chemical engineering and the related industries.

Calflur - Caflur is a tool for analyzing chemical reactors. It can generate a HTML file
with tables and graphics of Residence Time Distributions. It can calculate conversions
for both linear and non-linear systems, with and without flow model; and the parameters
for some non-ideal flow models (tanks in series, axial dispersion and combined models).

MesoRD - MesoRD is a tool for stochastic simulation of reactions and diffusion. In


particular, it is an implementation of the Next Subvolume Method, which is an exact
method to simulate the Markov process corresponding to the reaction-diffusion master
equation.

Well those are just 4 of them. There are lots more of open source chemical engineering
software. Visit the forum and learn more:

http://opensource.cheme.info/index.php?topic=4.0
cantera

An object-oriented software toolkit for chemical Search projects

kinetics, thermodynamics, and transport


processes.
Project Home Downloads Wiki Issues Source
Summary | Updates | People

Activity: High
Code license:
New BSD License
Labels:
solarenergy, thinfilmgrowth
Feeds:
Project feeds
Groups:
Cantera Users Group
Cantera Developers Group
Commit Messages notifications
Owners:
dggoodwin07, hkmoffa, g...@fluent.com,
gsjac...@umd.edu, rj...@mines.edu,
joseph.e.shepherd
Committers:
fyrian, djglaze, jchewson, acolclas, christopher.lueth
People details »

Welcome to the all-new Cantera code site! This site is currently under construction. We
are transitioning from a cantera sourceforge host to a google host. Please be patient with
the transition. When the transition is finished (mid August), we will post a general
message.

Cantera is a suite of object-oriented software tools for problems involving chemical


kinetics, thermodynamics, and/or transport processes.

With Cantera's object technology, you assemble your architectural masterpiece (i.e
application program) from a set of very special bricks you pick up at the Cantera quarry!
Each "brick" (or object) represents some well-defined small component of the global
structure.

Some of the types (or classes) of objects Cantera provides represent

• phases of matter
• interfaces between these phases
• reaction managers
• time-dependent or steady reactor networks
o IC engine models
o CSTR reactor network
• One-dimensional flows
o Burner-stabilized flat flames
o Air plasma formed behind the bow shock on a re-entry vehicle during re-
entry into the Earth's atmosphere
o Adiabatic propagating flat flames

Some of the areas where Cantera is used currently:

• Combustion
• Flames Structure
• Detonations
• Electrochemical Energy Conversion and Storage
• Fuel Cells
• Batteries

• Aqueous electrolytes
o Thermodynamics of brines
o Electrode reactions in aqueous environments

• Plasmas
o Atmospheric-pressure thermal plasmas
o Low-Pressure DC, RF, and Microwave Plasmas
o Laser-Created

• Thin Film Deposition


o Chemical Vapor Deposition

Cantera 2.0 will add many new classes of objects, enabling Cantera to be used for many
new applications and enabling several exciting new ways to interface with matlab and
python. It's currently in its formative stages and is not working.
What is CAFLUR?
Caflur is a tool for analyzing chemical reactors.

It can generate a HTML file with tables and graphics of Residence Time Distributions. It
can calculate conversions for both linear and non-linear systems, with and without flow
model; and the parameters for some non-ideal flow models (tanks in series, axial
dispersion and combined models).

In addition, it can calculate the micromixing intensity. The graphics can be generated in
six different image formats, and be fully customized. The HTML results' report is also
fully customizable.

The author of CAFLUR is Israel Herraiz Tabernero. I am an spanish chemical and


mechanical engineer (master degree). Currently I am doing my PhD in the Libre Software
Engineering Lab, in the Grupo de Sistemas y Comunicaciones in Universidad Rey Juan
Carlos. You can send questions and comments to israel.herraiz@hispalinux.es, I will be
very pleasant of answering your questions.

Where can I find help about CAFLUR?


At http://caflur.sf.net/poka-yoke you can find a tutorial in spanish. You also can
download it at http://caflur.sf.net/poka-yoke/poka.zip

At this moment, I have not written a tutorial in english. Please contact me if you have
troubles with CAFLUR.

Is CAFLUR free software?


Yes, it is.

CAFLUR is released under the GNU General Public License.

Why the name 'CAFLUR'?


CAFLUR is an acronym of 'CAracterización del FLUjo en Reactores', which is the
original name of the program in spanish. In english, it can be translated as 'Chemical
Reactor Analysis Tool'.
Is CAFLUR available only in English?
No, it isn't. CAFLUR is available in spanish, english, french and italian. French and
italian translations are due to Lidia Holgado.

In Windows, versions earlier than 2.0 are available only in spanish and english, except
for version 1.01 that it is only in spanish.

In Linux, only version 2.0 it is available, and only in spanish. French, italian and english
translations coming soon.
MesoRD - Mesoscopic Reaction Diffusion
Simulator

General
About About
News
Screenshots and Movies MesoRD is a tool for stochastic simulation of reactions and diffusion [2].
MesoRDToolBox In particular, it is an implementation of the Next Subvolume Method [3,
Citations to MesoRD 4], which is an exact method to simulate the Markov process
and NSM corresponding to the reaction-diffusion master equation [5, 6, 7]. Since
Model Archive version 0.2.0 MesoRD also supports mean-field simulations.
Links
Running MesoRD with reactions in-between nearest
SourceForge Links neighbours
Download MesoRD
Project Summary Page We have developed a special release of MesoRD, which allows for
Browse SVN reaction rates to be calculated using nearest neighbour subvolumes. This
allows for a correct description of the reaction rates when the size of the
Documentation subvolumes are close to the reaction radii of the molecules. There are two
View online different versions which support this extenstion. One 3D version with
documentation corresponding documentation, and one 2D version with corresponding
Quick Start documentation.

Simulation of the Min-system in E. coli

MesoRD has been used to model the stochastic contribution to different


mutant phenotypes in the Min-system in E. coli [1]. Visualisation of a
stochastic simulation of a wild type E. coli cell is shown below. MinD on
the cell membrane is shown in red and MinE in complex with MinD on
the membrane is shown in blue.
Citing MesoRD

Please use reference [2] when citing MesoRD and reference [3] when
citing the Next Subvolume Method.

References

[1] David Fange and Johan Elf (2006) Noise induced Min phenotypes in
E. coli. PLoS Comp. Biol. link

[2] Johan Hattne, David Fange and Johan Elf (2005) Stochastic reaction-
diffusion simulation with MesoRD Bioinfomatics. pdf

[3] Elf and Ehrenberg (2004) Spontaneous separation of bi-stable


biochemical systems into spatial domains of opposite phases Systems
Biology 2. pdf, Supplementary material: Next Subvolume Method
algorithm

[4] Elf et al. (2003) Mesoscopic reaction-diffusion in intracellular


signaling SPIE 5110 114-124 2003. pdf

[5] Gardiner, C.: Handbook of stochastic Methods. Second edition


(Springer-Verlag. Berlin, 1985).

[6] Nicolis, G. and Prigogine, I.: Self-organization in nonequilibrium


systems. (John Wiley & sons. New York, 1977).

[7] Baras, F. and Mansour, M.M. (1997) Microscopic simulation of


chemical instabilities, Advances in Chemical Physics, 100:393-475.

Acknowledgements
The development of MesoRD was funded by a research grant from the
Swedish Research Council (Vetenskapsrådet) to Måns Ehrenberg, Uppsala
University.