Imperial College London

Professor Erich A. Muller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

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

 
 
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Assistant

 

Miss Raluca Leonte +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller,
author = {Muller, E and Trusler, J and Bresme, F and Zheng, L},
journal = {Journal of Chemical and Engineering Data},
title = {Employing SAFT coarse grained force fields for the molecular simulation of thermophysical and transport properties of CO2 – n-alkane mixtures},
url = {http://hdl.handle.net/10044/1/72959},
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - We report an assessment of the predictive and correlative capability of the SAFT coarse-grainedforce field as applied to mixtures of CO2 with n-decane and n-hexadecane. We obtain the pure andcross interactions parameters by matching simulations to experimental phase equilibrium behaviorand transfer these parameters to predict shear viscosities. We apply both equilibrium (based on theGreen-Kubo formulation) and non-equilibrium (based on the application of an external force togenerate an explicit velocity field) algorithms. Single and two-site models are explored for CO2and, while for volumetric properties both models provide good results, only the model that alignswith the molecular shape is found to be robust when describing highly asymmetric binary mixturesover wide ranges of temperature and pressure. While the models provide good quantitativepredictions of viscosity, deviations amongst the algorithms and with experimental data areencountered for binary mixtures involving longer chain fluids, and in particular at high-pressureand low-temperature states.
AU - Muller,E
AU - Trusler,J
AU - Bresme,F
AU - Zheng,L
SN - 0021-9568
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://hdl.handle.net/10044/1/72959
ER -