硬棒和软棒的各向同性-向列相界面张力：先进的巨正则偏置采样技术的应用

Isotropic-nematic interfacial tension of hard and soft rods: application of advanced grand canonical biased-sampling techniques.

作者信息

Vink R L C, Wolfsheimer S, Schilling T

机构信息

Institut für Physik, Johannes Gutenberg Universität, D-55099 Mainz, Staudinger Weg 7, Germany.

出版信息

J Chem Phys. 2005 Aug 15;123(7):074901. doi: 10.1063/1.2000237.

DOI:10.1063/1.2000237

PMID:16229614

Abstract

Coexistence between the isotropic and the nematic phase in suspensions of rods is studied using grand canonical Monte Carlo simulations with a bias on the nematic order parameter. The biasing scheme makes it possible to estimate the interfacial tension gamma(IN) in systems of hard and soft rods. For hard rods with LD=15, we obtain gammaIN approximately 1.4kBT/L2, with L the rod length, D the rod diameter, T the temperature, and kB the Boltzmann constant. This estimate is in good agreement with theoretical predictions, and the order of magnitude is consistent with experiments.

摘要

使用对向列序参数施加偏置的巨正则蒙特卡罗模拟，研究了棒状悬浮液中各向同性相和向列相之间的共存情况。这种偏置方案使得能够估计硬棒和软棒系统中的界面张力γ(IN)。对于长径比LD = 15的硬棒，我们得到γIN约为1.4kBT/L2，其中L为棒长，D为棒直径，T为温度，kB为玻尔兹曼常数。这一估计与理论预测吻合良好，量级与实验结果一致。