物理化学学报2009，Vol.25Issue(3)：583-589,7.
纳米受限下溶质水化结构的分子模拟
Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement
摘要
Abstract
A series of molecular dynamics simulations were performed to investigate the effect of carbon nanotube diameter on the hydration structure of five different solutes (K+, Mg2+, Cl-, K- and K0) inside carbon nanotubes (CNTs). Simulation results reveal different hydration processes for monocharge, bicharge, and neutral solutes in CNTs. Coordination numbers of monocharge solutes decrease significantly only inside narrow CNTs with diameters less than 0.73 nm. The coordination number of neutral solute is, however, sensitive to the CNT diameter and decrease monotonically as CNT diameters decrease in all the CNTs used in this work. Only the positive monocharge solute has the order of its coordination shell structure vary considerably with a change in CNT diameter. The shells of the other solutes appear to be bulk like in all the CNTs used in this work. The shell order of K+ decreases as CNT diameter decreases for diameters larger than 1.0 nm, and increases as CNT diameter decreases for diameters less than 1.0 nm. Inside the two narrow CNTs with diameters of 0.6 and 0.73 nm, the shell order of K+ is even higher than that found in bulk solution. The hydration of bicharge solute is found to be identical to that in bulk solution in aU the CNTs used in this work, even in the narrow CNT with a diameter of 0.6 nm.关键词
纳米碳管/离子水化/受限流体/分子模拟Key words
Carbon nanotube/Ionic hydration/Confined fluid/Molecular simulation分类
化学化工引用本文复制引用
邵庆,吕玲红,陆小华,魏明杰,朱育丹,沈文枫..纳米受限下溶质水化结构的分子模拟[J].物理化学学报,2009,25(3):583-589,7.基金项目
国家自然科学基金(20246002,20236010,20376032,20676062,20706029和20736002)、国家重点基础研究发展计划项目(2003CB615700, 2009CB623400)、海外青年学者合作研究基金(20428606)、江苏省自然科学重点基金前期预演项目(BK2004215)、863计划(2006AA03Z455, 2006AA03Z455)、教育部创新团队(PCSIRT 0732)和上海市重点学科建设项目(J50103)资助 （20246002,20236010,20376032,20676062,20706029和20736002）
