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{Jiménez-Serratos:2019:10.1021/acs.jpcb.8b12295,
author = {Jiménez-Serratos, G and Totton, TS and Jackson, G and Muller, EA},
doi = {10.1021/acs.jpcb.8b12295},
journal = {Journal of Physical Chemistry B},
pages = {2380--2396},
title = {Aggregation behavior of model asphaltenes revealed from large-scale coarse-grained molecular simulations},
url = {http://dx.doi.org/10.1021/acs.jpcb.8b12295},
volume = {123},
year = {2019}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - Fully atomistic simulations of models of asphaltenes in simple solvents have allowed the study of trends in aggregation phenomena and the understanding of the role that molecular structure plays therein. However, the detail included at this scale of molecular modeling is at odds with the required spatial and temporal resolution needed to fully understand the asphaltene aggregation. The computational cost required to explore the relevant scales can be reduced by employing coarse-grained (CG) models, which consist of lumping a few atoms into a single segment that is characterised by effective interac- tions. In this work CG force fields developed via the SAFT-γ [Müller, E.A., Jackson, G. (2014) Annu. Rev. Chem. Biomolec. Eng., 5, 405–427] equation of state (EoS) provide a reliable pathway to link the molecular description with macroscopic thermophysical data. A recent modification of the SAFT-VR EoS [Müller, E.A. and Mejía, A. (2017) Langmuir, 33, 11518–11529], that allows parametrizing homonuclear rings, is selected as the starting point to propose CG models for polycyclic aromatic hydrocarbons (PAHs). The new aromatic-core parameters, along with others published for simpler organic molecules, are adopted for the construction of asphaltene models by combining different chemical moieties in a group-contribution fashion. We apply the procedure to two previously reported asphaltene models and perform Molecular Dynamics simulations to validate the coarse-grained representation against benchmark systems of 27 asphaltenes in pure solvent (toluene or heptane) described in a fully atomistic fashion. An excellent match between both levels of description is observed for cluster size, radii of gyration, and relative-shape-anisotropy-factor distributions. We exploit the advantages of the CG representation by simulating systems containing up to 2000 asphaltene molecules in explicit solvent investigating the effect of asphaltene concentration, so
AU - Jiménez-Serratos,G
AU - Totton,TS
AU - Jackson,G
AU - Muller,EA
DO - 10.1021/acs.jpcb.8b12295
EP - 2396
PY - 2019///
SN - 1520-5207
SP - 2380
TI - Aggregation behavior of model asphaltenes revealed from large-scale coarse-grained molecular simulations
T2 - Journal of Physical Chemistry B
UR - http://dx.doi.org/10.1021/acs.jpcb.8b12295
UR - https://pubs.acs.org/doi/10.1021/acs.jpcb.8b12295
UR - http://hdl.handle.net/10044/1/66452
VL - 123
ER -