A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids

T. Sanghi; N. R. Aluru

doi:10.1063/1.3289722

A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids

T. Sanghi, N. R. Aluru

Mechanical Science and Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

In this paper, we develop a transferable coarse-grained interatomic potential to study the structure of simple (spherical and nonpolar) Lennard-Jones (LJ) fluids confined at supercritical temperatures. The potential is used in empirical potential based quasicontinuum theory, [A. V. Raghunathan, J. Chem. Phys. 127, 174701 (2007)] to study the structure of three simple LJ fluids (oxygen, methane, and argon) confined in slitlike geometries. The results obtained using the coarse-grained interatomic potential are found to be in good agreement with those predicted by equilibrium molecular dynamics simulations.

Original language	English (US)
Article number	044703
Journal	Journal of Chemical Physics
Volume	132
Issue number	4
DOIs	https://doi.org/10.1063/1.3289722
State	Published - 2010

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.3289722

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abstract = "In this paper, we develop a transferable coarse-grained interatomic potential to study the structure of simple (spherical and nonpolar) Lennard-Jones (LJ) fluids confined at supercritical temperatures. The potential is used in empirical potential based quasicontinuum theory, [A. V. Raghunathan, J. Chem. Phys. 127, 174701 (2007)] to study the structure of three simple LJ fluids (oxygen, methane, and argon) confined in slitlike geometries. The results obtained using the coarse-grained interatomic potential are found to be in good agreement with those predicted by equilibrium molecular dynamics simulations.",

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note = "Funding Information: This work was supported by NSF under Grant No. 0120978 (Water CAMPWS, UIUC), Grant No. 0328162 (nano-CEMMS, UIUC), Grant Nos. 0625421, 0810294, 0852657, and 0915718. T.S. thanks A. V. Raghunathan for helpful discussions. ",

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A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids

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