Thermodynamics predicts how confinement modifies the dynamics of the equilibrium hard-sphere fluid.
We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entropy using molecular dynamics and transition-matrix Monte Carlo simulations. Although confinement strongly affects local structuring, the relationships between self-diffusivity, excess entropy, and average fluid density are, to an excellent approximation, independent of channel width or particle-wall interactions. Thus, thermodynamics can be used to predict how confinement impacts dynamics.
Mittal
Jeetain
J
Department of Chemical Engineering, The University of Texas at Austin, USA.
Errington
Jeffrey R
JR
Truskett
Thomas M
TM
D001692:Biological Transport; D002462:Cell Membrane / Q000737:chemistry / Q000378:metabolism; D003198:Computer Simulation; D004058:Diffusion; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D011506:Proteins; D014867:Water