Literature DB >> 17614578

Does confining the hard-sphere fluid between hard walls change its average properties?

Jeetain Mittal1, Jeffrey R Errington, Thomas M Truskett.   

Abstract

We use grand canonical transition-matrix Monte Carlo and discontinuous molecular dynamics simulations to generate precise thermodynamic and kinetic data for the equilibrium hard-sphere fluid confined between smooth hard walls. These simulations show that the pronounced inhomogeneous structuring of the fluid normal to the confining walls, often the primary focus of density functional theory studies, has a negligible effect on many of its average properties over a surprisingly broad range of conditions. We present one consequence of this insensitivity to confinement: a simple analytical equation relating the average density of the confined fluid to that of the bulk fluid with equal activity. Nontrivial implications of confinement for average fluid properties do emerge in this system, but only when the fluid is both (i) dense and (ii) confined to a gap smaller than approximately three particle diameters. For this limited set of conditions, we find that "in-phase" oscillatory deviations in excess entropy and self-diffusivity (relative to the behavior of the bulk fluid at the same average density) occur as a function of gap size. These paired thermodynamic/kinetic deviations from bulk behavior appear to reflect the geometric packing frustration that arises when the confined space cannot naturally accommodate an integer number of particle layers.

Mesh:

Year:  2007        PMID: 17614578     DOI: 10.1063/1.2748045

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Using compressibility factor as a predictor of confined hard-sphere fluid dynamics.

Authors:  Jeetain Mittal
Journal:  J Phys Chem B       Date:  2009-10-22       Impact factor: 2.991

2.  Structural origin of enhanced slow dynamics near a wall in glass-forming systems.

Authors:  Keiji Watanabe; Takeshi Kawasaki; Hajime Tanaka
Journal:  Nat Mater       Date:  2011-05-29       Impact factor: 43.841

3.  Connection Between Thermodynamics and Dynamics of Simple Fluids in Pores: Impact of Fluid-Fluid Interaction Range and Fluid-Solid Interaction Strength.

Authors:  William P Krekelberg; Daniel W Siderius; Vincent K Shen; Thomas M Truskett; Jeffrey R Errington
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2017-07-05       Impact factor: 4.126

  3 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.