Modeling Confined Fluids: An NhPT Molecular Dynamics Method
Abstract
We present an NhPT MD method developed for systematic investigation of both the structural and dynamical properties of confined fluids without resorting to chemical potential or explicit reservoir. This method allows confined fluids to expand or contract transversely and the same number of fluid molecules to be simulated throughout all surface separations. its first implementation using confined Lennard-Jones fluid yields step-like changes in surface density, layered configurations, in-plane ordering, and oscillatory perpendicular pressures and transverse diffusivities that are consistent with previous studies. Additionally, a pseudo-Poisson's ratio and transverse isothermal compressibility were calculated. Like other properties, they oscillate at smaller surface separations and approach constant values when the surface separation becomes sufficiently large. the limiting value of the pseudo-Poisson's ratio is interestingly equivalent to that of incompressible continua.
Recommended Citation
J. C. Wang and S. Saroja, "Modeling Confined Fluids: An NhPT Molecular Dynamics Method," Molecular Simulation, vol. 29, no. 8, pp. 495 - 508, Taylor and Francis Group; Taylor and Francis, Jan 2003.
The definitive version is available at https://doi.org/10.1080/0892702031000065575
Department(s)
Chemical and Biochemical Engineering
Keywords and Phrases
Confined fluids; Isothermal compressibility; Molecular dynamics; NhPT method; Pseudo-Poisson's ratio
International Standard Serial Number (ISSN)
1029-0435; 0892-7022
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 Taylor and Francis Group; Taylor and Francis, All rights reserved.
Publication Date
01 Jan 2003
