| 氯化钾溶液中离子水化的分子动力学模拟 |
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| 引用本文： | 周倩,袁俊生,包捷,李非. 氯化钾溶液中离子水化的分子动力学模拟[J]. 计算机与应用化学, 2011, 28(9): 1189-1193 |
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| 作者姓名： | 周倩 袁俊生 包捷 李非 |
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| 作者单位： | 河北工业大学海水资源利用化工技术教育部工程研究中心,天津,300130 |
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| 基金项目： | “十一五”国家科技支撑计划(2006BAB03A10); 河北省自然基金(B2010000021,B2009000024); 高等学校博士学科点专项科研基金(200800800006); 河北省教育厅科学研究重点项目(ZH200g07) |
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| 摘 要： | 使用Material Studio软件包中的COMPASS力场,采用分子动力学模拟的方法研究了温度为298.15 K时,浓度分别为1.065 mol/L、2.140 mol/L、3.129 mol/L的氯化钾溶液中离子水化的微观结构和动力学性质.发现浓度对离子近程水化的结构有一定的影响,随着溶液浓度的增加O-O径向分布...
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| 关 键 词： | 氯化钾溶液 离子水化 分子动力学模拟 浓度影响 |
Molecular dynamics simulation of ionic concentration effects on ionic hydration in aqueous KCl solutions |
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| Zhou Qian,Yuan Junsheng,Bao Jie,Li Fei. Molecular dynamics simulation of ionic concentration effects on ionic hydration in aqueous KCl solutions[J]. Computers and Applied Chemistry, 2011, 28(9): 1189-1193 |
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| Authors: | Zhou Qian Yuan Junsheng Bao Jie Li Fei |
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| Affiliation: | Zhou Qian,Yuan Junsheng,Bao Jie and Li Fei (Engineering Research Center of Seawater Utilization of Ministry of Education of China,Hebei University of Technology,Tianjin,300130) |
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| Abstract: | The molecular dynamics simulations of aqueous KC1 solutions with different concentrations,ranging from 1.06S mol/L to 3.129 mol/L, were carried out at 298.15 K to investigate the structure and dynamical properties of ionic hydration employing COMPASS force field of Materials Studio software package.It was found that significant structural changes occurred in the O-O radial distribution function of water molecules and there is no well-defined second hydration shell around a central water molecule when the io... |
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| Keywords: | KCl solution ionic hydration molecular dynamics simulation effect of concentration |
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