Extension of the effective solid-fluid Steele potential for Mie force fields
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Supporting information
Accepted version
Author(s)
Jimenez-Serratos, Guadalupe
Cardenas, Harry
Muller, Erich
Type
Journal Article
Abstract
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.
Date Issued
2019-09-23
Date Acceptance
2019-09-11
Citation
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 2019, 117 (23-24), pp.3840-3851
ISSN
0026-8976
Publisher
Taylor & Francis
Start Page
3840
End Page
3851
Journal / Book Title
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume
117
Issue
23-24
Copyright Statement
© 2019 Taylor & Francis. This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 23 September 2019, available online: https://doi.org/10.1080/00268976.2019.1669836
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1669836
Grant Number
EP/E016340/1
EP/J014958/1
EP/R013152/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Steele potential
adsorption
coarse-graining
MD simulations
DIRECTIONAL ATTRACTIVE FORCES
EQUATION-OF-STATE
GRAINED MOLECULAR SIMULATIONS
BORON-NITRIDE
ADSORPTION
DYNAMICS
CARBON
SAFT
GASES
ISOTHERMS
0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
0306 Physical Chemistry (incl. Structural)
0307 Theoretical and Computational Chemistry
Chemical Physics
Publication Status
Published
Date Publish Online
2019-09-23