open source chemical engineering related softwares
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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 kinetics, thermodynamics, and transport processes. Project Home Downloads Wiki Issues Source Summary | Updates | People
Activity: High
Code license: New BSD License
Labels:solarenergy, thinfilmgrowth
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Owners:dggoodwin07, hkmoffa, [email protected], [email protected], [email protected], joseph.e.shepherd
Committers:fyrian, djglaze, jchewson, acolclas, christopher.lueth
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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 [email protected], 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 News Screenshots and Movies MesoRDToolBox Citations to MesoRD and NSM Model Archive Links
SourceForge Links Download MesoRD Project Summary Page Browse SVN
Documentation View online documentation Quick Start
About
MesoRD is a tool for stochastic simulation of reactions and diffusion [2]. In particular, it is an implementation of the Next Subvolume Method [3, 4], which is an exact method to simulate the Markov process corresponding to the reaction-diffusion master equation [5, 6, 7]. Since version 0.2.0 MesoRD also supports mean-field simulations.
Running MesoRD with reactions in-between nearest neighbours
We have developed a special release of MesoRD, which allows for reaction rates to be calculated using nearest neighbour subvolumes. This allows for a correct description of the reaction rates when the size of the subvolumes are close to the reaction radii of the molecules. There are two different versions which support this extenstion. One 3D version with corresponding documentation, and one 2D version with corresponding 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.