期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 9, 页码 3754-3762出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp9085238
关键词
-
资金
- Conacyt-Mexico [49486, 48794-F]
- National Science Foundation [ESI-0426328, DMR 0520513]
Clusters of charged nanoparticles ill aqueous Solutions are analyzed via molecular dynamics simulations. We simulate a two-dimensional system consisting of charged nanoparticles and their corresponding monovalent counterions, with no added salt. The effective pair potentials (EPPs) among these ions are obtained after contracting the water molecules from a full three-dimensional bulk model that explicitly includes the Solvent. The dressed interaction site theory (DIST) allows LIS to adjust the dielectric constant of the solvent to its experimental Value and to separate the EPPS among the ions into their short-range and electrostatic (long-range) components. These effective potentials are basically invariant Under different ionic concentrations, and the short-range components of those involving at least one nanoparticle are almost independent of the nanoparticle charge. We then use these potentials as the input ill our simulations to Study Cluster formation for different nanoparticle charges at the McMillan-Mayer level of approximation. The structure of the clusters and their net charge (nanoparticles plus absorbed counterions) are also discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据