Eslami Hossein, Mozaffari Farkhondeh, Moghadasi Jalil, Müller-Plathe Florian
Eduard-Zintl Institut fur Anorganische und Physikalische Chemie, Technische Universitat Darmstadt, Petersenstrasse 20, D-64287, Germany.
J Chem Phys. 2008 Nov 21;129(19):194702. doi: 10.1063/1.3009844.
A method for the simulation of fluids confined between surfaces is developed. The molecular dynamics, with coupling to an external bath, simulation method of Berendsen et al. [J. Chem. Phys. 81, 3684 (1984)] is extended for this purpose. We keep the temperature and the parallel component of pressure fixed and change the box length in the perpendicular direction with respect to the confining surfaces to archive equilibrium. The simulation is easy to perform, especially in the case of solvation force computation. Employing this method, the simulation results on the confined Lennard-Jones and water are presented and are compared to previous grand canonical ensemble Monte Carlo and molecular dynamics simulation results. While consistent with other methods, our results show that spherical Lennard-Jones particles and water form layered structures parallel to the confining surfaces with enhanced layering with increasing pressure. Also we studied the oscillatory behaviors of solvation force and number density of confined particles as well as the stepwise variation of particle numbers as a function of separation between confining surfaces.
开发了一种用于模拟限制在表面之间的流体的方法。为此，扩展了Berendsen等人[《化学物理杂志》81, 3684 (1984)]的与外部浴耦合的分子动力学模拟方法。我们保持温度和压力的平行分量不变，并在相对于限制表面的垂直方向上改变盒子长度以达到平衡。该模拟易于执行，特别是在溶剂化力计算的情况下。采用这种方法，给出了限制在表面之间的 Lennard-Jones 流体和水的模拟结果，并与之前的巨正则系综蒙特卡罗和分子动力学模拟结果进行了比较。虽然与其他方法一致，但我们的结果表明，球形 Lennard-Jones 粒子和水形成了与限制表面平行的分层结构，并且随着压力增加分层增强。我们还研究了受限粒子的溶剂化力和数密度的振荡行为，以及粒子数作为限制表面之间距离的函数的逐步变化。
