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{Mejia:2021:10.1021/acs.jcim.0c01324,
author = {Mejia, A and Muller, E and Chaparro, Maldonado G},
doi = {10.1021/acs.jcim.0c01324},
journal = {Journal of Chemical Information and Modeling},
pages = {1244--1250},
title = {SGTPy: A Python code for calculating the interfacial properties of fluids based on the Square Gradient Theory using the SAFT-VR Mie equation of state},
url = {http://dx.doi.org/10.1021/acs.jcim.0c01324},
volume = {61},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - In this work, we showcase SGTPy, a Python open-source code developed to calculate interfacial properties (interfacial concentration profiles and interfacial or surface tension) for pure fluids and fluid mixtures. SGTPy employs the Square Gradient Theory (SGT) coupled to the Statistical Associating Fluid Theory of Variable Range employing a Mie potential (SAFT-VR-Mie). SGTPy uses standard Python numerical packages (i.e., NumPy, SciPy) and can be used under Jupyter notebooks. Its features are the calculation of phase stability, phase equilibria, interfacial properties, and the optimization of the SGT and SAFT parameters for vapor–liquid, liquid–liquid and vapor–liquid–liquid equilibria for pure fluids and multicomponent mixtures. Phase equilibrium calculations include two-phase and multiphase flash, bubble and dew points, and the tangent plane distance. For the computation of interfacial properties, SGTPy incorporates several options to solve the interfacial concentration, such as the path technique, an auxiliary time function, and orthogonal collocation. Additionally, the SGTPy code allows the inclusion of subroutines from other languages (e.g., Fortran, and C++) through Cython and f2py Python tools, which opens the possibility for future extensions or recycling tested and optimized subroutines from other codes. Supporting Information includes a review of the theoretical expressions required to couple SAFT-VR-Mie equation of state with the SGT. The use and capabilities of SGTPy are illustrated through step by step examples written on Jupyter notebooks for the cases of pure fluids and binary and ternary mixtures in bi- and three- phasic equilibria. The SGTPy code can be downloaded from https://github.com/gustavochm/SGTPy.
AU  - Mejia,A
AU  - Muller,E
AU  - Chaparro,Maldonado G
DO  - 10.1021/acs.jcim.0c01324
EP  - 1250
PY  - 2021///
SN  - 1549-9596
SP  - 1244
TI  - SGTPy: A Python code for calculating the interfacial properties of fluids based on the Square Gradient Theory using the SAFT-VR Mie equation of state
T2  - Journal of Chemical Information and Modeling
UR  - http://dx.doi.org/10.1021/acs.jcim.0c01324
UR  - http://hdl.handle.net/10044/1/87581
VL  - 61
ER  -
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