Employing SAFT coarse grained force fields for the molecular simulation of thermophysical and transport properties of CO2 – n-alkane mixtures
File(s)
Supporting information
Accepted version
Author(s)
Muller, Erich
Trusler, John
Bresme, Fernando
Zheng, lingru
Type
Journal Article
Abstract
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.
Date Issued
2020-03-12
Date Acceptance
2019-08-14
Citation
Journal of Chemical and Engineering Data, 2020, 65 (3), pp.1159-1171
ISSN
0021-9568
Publisher
American Chemical Society
Start Page
1159
End Page
1171
Journal / Book Title
Journal of Chemical and Engineering Data
Volume
65
Issue
3
Copyright Statement
© 2019 American Chemical Society
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
BP International Limited
Shell Global Solutions International BV
Grant Number
EP/E016340/1
EP/J014958/1
GPTL/BPI/CM/93652
PO no. 4550143956
Subjects
0904 Chemical Engineering
Chemical Engineering
Publication Status
Published
Date Publish Online
2019-08-29