使用原子扩散系数的对数分布预测离子液体的熔点
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- 英文论文题名：Melting point simulations for imidazolium-based ionic liquids with log-normal distribution of atom's transport coefficient as a probe
- 论文作者：张智强 ; 绪连彩
- 英文论文作者：Zhiqaing Zhang ; Liancai Xu ; Department of Material and Chemical Engineering ; Zhengzhou University of Light Industry
- 年：2016
- 作者机构：郑州轻工业学院材料与化学工程学院化学系;
- 论文关键词：原子扩散系数 ; 分子动力学模拟 ; 熔点预测 ; 离子液体 ; 均方位移
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十九分会：化学中的量子与经典动力学
- 语种：中文
- 分类号：O645.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十九分会 ; 化学中的量子与经典动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：291k
- 原文格式：D
- 会议级别：全国
摘要
我们根据物质的扩散系数的定义~([1,2]),提出了一个新的分子动力学参数--原子的扩散系数(D_(atom))。通过分析分子动力学轨迹文件中每个原子的均方位移,可以推导计算出D_(atom)。在均相体系中,原子扩散系数的对数呈正态分布,且符合高斯型函数。我们使用原子扩散系数的对数分布判断物质状态,通过分子动力学模拟成功地预测了三种咪唑基离子液体的熔点,与实验报导的熔点很好地吻合,证明了原子扩散系数的对数分布可以作为一种新的判断物质相变的标志。另外,这种方法不依赖于离子液体的晶体结构,因此它或将开启理论设计功能化离子液体的新领域。
We defined a dynamics parameter, the atom's transport coefficient D_(atom), which is extracted from molecular trajectory by the simplest mean square displacement analysis. The D_(atom) of a molecular system presents log-normal distribution in homogeneous phase. The log-normal distribution can serve as a practical probe for detecting phase transition, which has been validated by simulating melting points of three imidazolium-based room temperature ionic liquids. Additionally, the molecular dynamics simulations for the melting points are crystal independent. This approach will probably open an avenue of theoretical design of functionalized room temperature ionic liquids.
We defined a dynamics parameter, the atom's transport coefficient D_(atom), which is extracted from molecular trajectory by the simplest mean square displacement analysis. The D_(atom) of a molecular system presents log-normal distribution in homogeneous phase. The log-normal distribution can serve as a practical probe for detecting phase transition, which has been validated by simulating melting points of three imidazolium-based room temperature ionic liquids. Additionally, the molecular dynamics simulations for the melting points are crystal independent. This approach will probably open an avenue of theoretical design of functionalized room temperature ionic liquids.
引文
[1]Green,M.S.J.Chem.Phys.1952,20(8),1281-1295.
[2]Green,M.S.J.Chem.Phys.1954,22(3),398-413.
[2]Green,M.S.J.Chem.Phys.1954,22(3),398-413.