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受限二维胶体固体的结构与弹性性质:分子动力学研究

Structural and elastic properties of a confined two-dimensional colloidal solid: a molecular dynamics study.

作者信息

Foulaadvand M Ebrahim, Ojaghlou Neda

机构信息

Department of Physics, Zanjan University, PO Box 19839-313, Zanjan, Iran.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2012 Aug;86(2 Pt 1):021405. doi: 10.1103/PhysRevE.86.021405. Epub 2012 Aug 23.

Abstract

We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a two-dimensional crystal of point particles interacting with an inverse power law potential proportional to r^{-12} in a narrow channel. This system can describe colloidal particles at the air-water interface. It is shown that the system characteristics depend sensitively on the boundary conditions at the two walls providing the confinement. The walls exert perpendicular forces on their adjacent particles. The potential between walls and particles varies as the inverse power of ten. Structural quantities such as density profile, structure factor, and orientational order parameter are computed. It is shown that orientational order persists near the walls even at temperatures where the system in the bulk is in fluid state. The dependence of elastic constants, stress tensor elements, shear, and bulk moduli on density as well as the channel width is discussed. Moreover, the effect of channel incommensurability with the triangular lattice structure is discussed. It is shown that incommensurability notably affects the system properties. We compare our findings to those obtained by Monte Carlo simulations in Rici et al. [Phys. Rev. E 75, 011405 (2007)] and to the case with the periodic boundary condition along the channel width.

摘要

我们在正则系综中进行分子动力学模拟,以研究在狭窄通道中,限制条件对与反比幂律势(与(r^{-12})成正比)相互作用的二维点粒子晶体的影响。该系统可描述气-水界面处的胶体粒子。结果表明,系统特性敏感地依赖于提供限制的两壁处的边界条件。壁对其相邻粒子施加垂直力。壁与粒子之间的势随十的反比幂变化。计算了诸如密度分布、结构因子和取向序参数等结构量。结果表明,即使在体相系统处于流体状态的温度下,壁附近的取向序依然存在。讨论了弹性常数、应力张量元素、剪切模量和体模量对密度以及通道宽度的依赖性。此外,还讨论了通道与三角晶格结构的失配效应。结果表明,失配显著影响系统性质。我们将我们的研究结果与Rici等人[《物理评论E》75, 011405 (2007)]通过蒙特卡罗模拟得到的结果以及沿通道宽度采用周期性边界条件的情况进行了比较。

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