Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.
J Chem Phys. 2011 Apr 14;134(14):144902. doi: 10.1063/1.3578181.
Results of molecular dynamics simulations are presented for the pair distribution function between nanoparticles in an explicit solvent as a function of nanoparticle diameter and interaction strength between the nanoparticle and solvent. The effect of including the solvent explicitly is demonstrated by comparing the pair distribution function of nanoparticles to that in an implicit solvent. The nanoparticles are modeled as a uniform distribution of Lennard-Jones particles, while the solvent is represented by standard Lennard-Jones particles. The diameter of the nanoparticle is varied from 10 to 25 times that of the solvent for a range of nanoparticle volume fractions. As the strength of the interactions between nanoparticles and the solvent increases, the solvent layer surrounding the nanoparticle is formed which increases the effective radii of the nanoparticles. The pair distribution functions are inverted using the Ornstein-Zernike integral equation to determine an effective pair potential between the nanoparticles mediated by the introduction of an explicit solvent.
呈现了分子动力学模拟的结果，即纳米粒子在明溶剂中的配分函数作为纳米粒子直径和纳米粒子与溶剂之间相互作用强度的函数。通过将溶剂显式包含在纳米粒子的配分函数中，来证明溶剂显式的效果。纳米粒子被建模为朗道-琼斯粒子的均匀分布，而溶剂由标准的朗道-琼斯粒子表示。对于一系列纳米粒子体积分数，纳米粒子的直径从溶剂的 10 到 25 倍变化。随着纳米粒子与溶剂之间相互作用强度的增加，形成了围绕纳米粒子的溶剂层，增加了纳米粒子的有效半径。通过使用奥恩斯坦-泽尼克积分方程对配分函数进行反演，以确定在引入明溶剂时，纳米粒子之间的有效对势。
