| 稀醋酸/水溶液中单个醋酸与水分子的氢键结构 |
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| 引用本文： | 蒲亮,孙岳明,张志炳.稀醋酸/水溶液中单个醋酸与水分子的氢键结构[J].中国科学:化学,2010,40(4):357-363. |
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| 作者姓名： | 蒲亮 孙岳明 张志炳 |
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| 作者单位： | ① 东南大学化学化工学院, 南京 211189;
② 南京大学分离工程研究中心; 介观化学教育部重点实验室; 南京大学化学化工学院, 南京 210093 |
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| 基金项目： | 感谢南京大学提供的高性能计算机而得以完成本工作; 感谢美国Utah大学张勇博士的评价和讨论. 本工作得到江苏省博士后科研资助计划(编号：0901001C)、国家自然科学基金(编号：20876072)和江苏省自然科学基金(编号：KB2008023)的资助 |
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| 摘 要： | 在醋酸/水体系的工业分离中,溶液中的氢键对分离效率有很大影响.本文采用两种第一性原理方法,即从头算分子动力学模拟(AIMD)和量子化学计算(QCC),对由单个醋酸和不同水分子所组成聚合体的氢键相互作用进行了研究,采用极化统一模型和自洽反应场模型计算得到了聚合体在水溶液中的热力学数据.从QCC计算的气相和水溶液中的聚合自由能表明六元环在两种状态下都为最优结构,热力学数据反映出的各种结构的相对稳定性与AIMD模拟的环分布符合得相当一致.研究表明,由于存在醋酸和水分子间的氢键作用,稀醋酸/水溶液中的醋酸分离要比在浓醋酸溶液中困难得多.
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| 关 键 词： | 醋酸 氢键 从头算 分子动力学 自由能 |
| 收稿时间： | 2009-07-16 |
| 修稿时间： | 2009-07-16 |
Hydrogen bonding of single acetic acid with water molecules in dilute aqueous solutions |
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| PU Liang,SUN YueMing & ZHANG ZhiBing School of Chemistry , Chemical Engineering,Southeast University,Nanjing ,China, Separation Engineering Research Center of Nanjing University,Key Laboratory in Meso-& Microscopic Chemistry of Ministry of Education of China,School of Chemistry , Chemical Engineering,Nanjing University,Nanjing.Hydrogen bonding of single acetic acid with water molecules in dilute aqueous solutions[J].Scientia Sinica Chimica,2010,40(4):357-363. |
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| Authors: | PU Liang SUN YueMing & ZHANG ZhiBing School of Chemistry Chemical Engineering Southeast University Nanjing China Separation Engineering Research Center of Nanjing University Key Laboratory in Meso-& Microscopic Chemistry of Ministry of Education of China School of Chemistry Chemical Engineering Nanjing University Nanjing |
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| Institution: | PU Liang1,2,SUN YueMing1 & ZHANG ZhiBing2 1 School of Chemistry , Chemical Engineering,Southeast University,Nanjing 211189,China,2 Separation Engineering Research Center of Nanjing University,Key Laboratory in Meso-& Microscopic Chemistry of Ministry 2 of Education of China,School of Chemistry , Chemical Engineering,Nanjing University,Nanjing 210093 |
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| Abstract: | In separation processes,hydrogen bonding has a very significant effect on the efficiency of isolation of acetic acid(HOAc) from HOAc/H2O mixtures.This intermolecular interaction on aggregates composed of a single HOAc molecule and varying numbers of H2O molecules has been examined by using ab initio molecular dynamics simulations(AIMD) and quantum chemical calculations(QCC).Thermodynamic data in aqueous solution were obtained through the self-consistent reaction field calculations and the polarizable contin... |
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| Keywords: | acetic acid hydrogen bond ab initio molecular dynamics free energy |
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