Calculating the hopping times of confined fluids: Two hard disks in a box

被引:32
作者
Bowles, RK
Mon, KK
Percus, JK
机构
[1] NYU, Courant Inst Math Sci, New York, NY 10012 USA
[2] Univ Georgia, Dept Phys, Athens, GA 30602 USA
[3] NYU, Dept Phys, New York, NY 10003 USA
关键词
D O I
10.1063/1.1811075
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The dynamical transition between the anomalous single file diffusion of highly confined fluids and bulk normal diffusion can be described by a phenomenological model involving a particle hopping time tau(hop). We suggest a theoretical formalism that will be useful for the calculation of tau(hop) for a variety of systems and test it using a simple model consisting of two hard disks confined to a rectangular box with hard walls. In the case where the particles are moving diffusively, we find the hopping time diverges as a power law in the threshold region with an exponent of -(3/2). Under conditions where the particles move inertially, transition state theory predicts a power law behavior with an exponent of -2. Molecular dynamics simulations confirm the transition state theory result for inertial dynamics, while Brownian dynamics simulations suggest the scaling exponent is highly sensitive to the details of the algorithm. (C) 2004 American Institute of Physics.
引用
收藏
页码:10668 / 10673
页数:6
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