Imperial College London
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Prof. J. P. Martin Trusler

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermophysics
 
 
 
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Contact

 

+44 (0)20 7594 5592m.trusler Website

 
 
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Assistant

 

Miss Jessica Baldock +44 (0)20 7594 5699

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller:2020:10.1021/acs.jced.9b00534,
author = {Muller, E and Trusler, J and Bresme, F and Zheng, L},
doi = {10.1021/acs.jced.9b00534},
journal = {Journal of Chemical and Engineering Data},
pages = {1159--1171},
title = {Employing SAFT coarse grained force fields for the molecular simulation of thermophysical and transport properties of CO2 – n-alkane mixtures},
url = {http://dx.doi.org/10.1021/acs.jced.9b00534},
volume = {65},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We report an assessment of the predictive and correlative capability of the SAFT coarse-grained force field as applied to mixtures of CO2 with n-decane and n-hexadecane. We obtain the pure and cross-interaction parameters by matching simulations to experimental phase equilibrium behavior and transfer these parameters to predict shear viscosities. We apply both equilibrium (based on the Green–Kubo formulation) and nonequilibrium (based on the application of an external force to generate an explicit velocity field) algorithms. Single- and two-site models are explored for CO2, and while for volumetric properties both models provide good results, only the model that aligns with the molecular shape is found to be robust when describing highly asymmetric binary mixtures over wide ranges of temperature and pressure. While the models provide good quantitative predictions of viscosity, deviations among the algorithms and with experimental data are encountered for binary mixtures involving longer chain fluids, and in particular at high-pressure and low-temperature states.
AU  - Muller,E
AU  - Trusler,J
AU  - Bresme,F
AU  - Zheng,L
DO  - 10.1021/acs.jced.9b00534
EP  - 1171
PY  - 2020///
SN  - 0021-9568
SP  - 1159
TI  - Employing SAFT coarse grained force fields for the molecular simulation of thermophysical and transport properties of CO2 – n-alkane mixtures
T2  - Journal of Chemical and Engineering Data
UR  - http://dx.doi.org/10.1021/acs.jced.9b00534
UR  - http://hdl.handle.net/10044/1/72959
VL  - 65
ER  -
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