Imperial College London
Portrait Picture

Professor Fernando Bresme

Faculty of Natural Sciences, Department of Chemistry

Professor of Chemical Physics
 
 
 
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Contact

 

+44 (0)20 7594 5886f.bresme Website

 
 
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Assistant

 

Miss Ravinder Dhaliwal +44 (0)20 7594 5717

 
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Location

 

207CMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Zheng:2019:10.1016/j.fluid.2019.05.017,
author = {Zheng, L and Trusler, JPM and Bresme, F and Muller, E},
doi = {10.1016/j.fluid.2019.05.017},
journal = {Fluid Phase Equilibria},
pages = {1--6},
title = {Predicting the pressure dependence of the viscosity of 2,2,4-trimethylhexane using the SAFT coarse-grained force field},
url = {http://dx.doi.org/10.1016/j.fluid.2019.05.017},
volume = {496},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - This work is framed within AIChE's 10th Industrial Fluid Properties Simulation Challenge, with the aim of assessing the capability of molecular simulation methods and force fields to accurately predict the pressure dependence of the shear viscosity of 2,2,4-trimethylhexane at 293.15K (20°C) at pressures up to 1GPa. In our entry for the challenge, we employ coarse-grained intermolecular models parametrized via a top-down technique where an accurate equation of state is used to link the experimentally-observed macroscopic volumetric properties of fluids to the force-field parameters. The state-of-the-art version of the statistical associating fluid theory (SAFT) for potentials of variable range as reformulated in the Mie incarnation is employed here. The potentials are used as predicted by the theory, with no fitting to viscosity data. Viscosities are calculated by molecular dynamics (MD) employing two independent methods; an equilibrium-based procedure based on the analysis of the pressure fluctuations through a Green-Kubo formulation and a non-equilibrium method where periodic perturbations of the boundary conditions are employed to simulate experimental shear stress conditions. There is an indication that, at higher pressures, the model predicts a solid phase (freezing) which we believe to be an artefact of the simplified molecular geometry used in the modelling. A comparison (made after disclosure of the experimental data) show that the model consistently underpredicts the viscosity by about 30%, but follows the pressure dependency accurately.
AU  - Zheng,L
AU  - Trusler,JPM
AU  - Bresme,F
AU  - Muller,E
DO  - 10.1016/j.fluid.2019.05.017
EP  - 6
PY  - 2019///
SN  - 0378-3812
SP  - 1
TI  - Predicting the pressure dependence of the viscosity of 2,2,4-trimethylhexane using the SAFT coarse-grained force field
T2  - Fluid Phase Equilibria
UR  - http://dx.doi.org/10.1016/j.fluid.2019.05.017
UR  - http://hdl.handle.net/10044/1/70646
VL  - 496
ER  -
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