Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Ervik:2016:10.1021/acs.jcim.6b00149,
author = {Ervik, A and Mejia, A and Muller, EA},
doi = {10.1021/acs.jcim.6b00149},
journal = {Journal of Chemical Information and Modeling},
pages = {1609--1614},
title = {Bottled SAFT: a web app providing SAFT-γ Mie force field parameters for thousands of molecular fluids},
url = {http://dx.doi.org/10.1021/acs.jcim.6b00149},
volume = {56},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Coarse-grained molecular simulation has become a popular tool for modelling simpleand complex fluids alike. The defining aspects of a coarse grained model are theforce field parameters, which must be determined for each particular fluid. Since thenumber of molecular fluids of interest in nature and in engineering processes is immense,constructing force field parameter tables by individually fitting to experimental data isa futile task. A step towards solving this challenge was taken recently by Mejia et al.,who proposed a correlation that provides SAFT-γ Mie force field parameters for a fluidprovided one knows the critical temperature, the acentric factor and a liquid density,all relatively accesible properties. Building on this, we have applied the correlationto more than 6000 fluids, and constructed a web application, called “Bottled SAFT”which makes this data set easily searchable by CAS number, name or chemical formula. Alternatively, the application allows the user to calculate parameters for componentsnot present in the database. Once the intermolecular potential has been found throughBottled SAFT, code snippets are provided for simulating the desired substance usingthe “raaSAFT” framework, which leverages established molecular dynamics codes torun the simulations. The code underlying the web application is written in Pythonusing the Flask microframework; this allows us to provide a modern high-performanceweb app while also making use of the scientific libraries available in Python. BottledSAFT aims at taking the complexity out of obtaining force field parameters for a widerange of molecular fluids, and facilitates setting up and running coarse-grained molecularsimulations. The web application is freely available at http://www.bottledsaft.org.The underlying source code is available on Bitbucket under a permissive license.
AU  - Ervik,A
AU  - Mejia,A
AU  - Muller,EA
DO  - 10.1021/acs.jcim.6b00149
EP  - 1614
PY  - 2016///
SN  - 1549-960X
SP  - 1609
TI  - Bottled SAFT: a web app providing SAFT-γ Mie force field parameters for thousands of molecular fluids
T2  - Journal of Chemical Information and Modeling
UR  - http://dx.doi.org/10.1021/acs.jcim.6b00149
UR  - http://hdl.handle.net/10044/1/39506
VL  - 56
ER  -
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