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{Jimenez-Serratos:2019:10.1080/00268976.2019.1669836,
author = {Jimenez-Serratos, G and Cardenas, H and Muller, E},
doi = {10.1080/00268976.2019.1669836},
journal = {Molecular Physics: An International Journal at the Interface Between Chemistry and Physics},
pages = {3840--3851},
title = {Extension of the effective solid-fluid Steele potential for Mie force fields},
url = {http://dx.doi.org/10.1080/00268976.2019.1669836},
volume = {117},
year = {2019}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - Molecular simulation of fluid systems in the presence of surfaces require computationally expen-sive calculations due to the large number of solid–fluid pair interactions involved. Representingthe explicit solid as a continuous wall with an effective potential can significantly reduce thecomputational time and allows exploring larger temporal and spatial scales. Different ana-lytical expressions can be found in the literature depending on the structural characteristicsof the solid and the approximations adopted in the derivation. The well-known (10-4-3) Steelepotential is one such analytic expression that faithfully represents the effective solid–fluid inter-actions for homonuclear crystalline solids with hexagonal lattice symmetry. However, this andmost of the effective potentials found in the literature have been developed for fluids and solidsinteracting exclusively through Lennard-Jones potentials. In this work, we extend the Steelemodel to obtain the effective wall–fluid potentials for Mie force fields. We perform moleculardynamics simulations of coarse-grained fluids modelled via the SAFT force field approach inthe presence of explicit and implicit surfaces to compare structural and dynamic properties inboth representations. Also, we study the adsorption of ethane into slit-like pores with explicitand implicit surfaces via grand canonical Monte Carlo simulations. We explore the validityand the improvement in the simulation performance as well as the limitations of the proposedexpression.
AU - Jimenez-Serratos,G
AU - Cardenas,H
AU - Muller,E
DO - 10.1080/00268976.2019.1669836
EP - 3851
PY - 2019///
SN - 0026-8976
SP - 3840
TI - Extension of the effective solid-fluid Steele potential for Mie force fields
T2 - Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
UR - http://dx.doi.org/10.1080/00268976.2019.1669836
UR - https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1669836
UR - http://hdl.handle.net/10044/1/73373
VL - 117
ER -