| 氨的局部结构的分子动力学模拟研究 |
| |
| 引用本文： | 周昌林,黎多来,李东凯,孙振范,冯华杰.氨的局部结构的分子动力学模拟研究[J].海南师范大学学报(自然科学版),2013,26(1):48-50. |
| |
| 作者姓名： | 周昌林 黎多来 李东凯 孙振范 冯华杰 |
| |
| 作者单位： | 海南师范大学化学与化工学院,海南海口,571158 |
| |
| 基金项目： | 海南省自然科学基金项目，海南师范大学博士教授科研启动基金项目 |
| |
| 摘 要： | 运用分子动力学模拟方法，以统计径向分布函数来研究氨在较宽温度和压力范围的局部结构．采用Andersen和Berendsen两种不同的控温方式得到的氨的径向分布函数基本一致．氨的径向分布函数受温度的影响比受压力的影响更明显．低温时，从氨的N—H径向分布函数观察到很弱的氢键峰．
|
| 关 键 词： | 氨 高压 径向分布函数 分子动力学模拟 |
Molecular Dynamics Simulation of Local Structure in Ammonia |
| |
| ZHOU Changlin
,
LI Duolai
,
LI Dongkai
,
SUN Zhenfan
,
FENG Huajie.Molecular Dynamics Simulation of Local Structure in Ammonia[J].Journal of Hainan Normal University:Natural Science,2013,26(1):48-50. |
| |
| Authors: | ZHOU Changlin LI Duolai LI Dongkai SUN Zhenfan FENG Huajie |
| |
| Institution: | (College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China) |
| |
| Abstract: | The local structure in ammonia have been investigated by calculating radial distribution functions using mo- lecular dynamics simulation over wide range of temperature and pressure. The radial distribution functions of ammonia obtained from Andersen and Berendsen thermostat are consistent. The radial distribution functions are more affected by temperature than pressure. From N-H radial distribution functions, very weak H-bond peak is seen at low temperatures. |
| |
| Keywords: | ammonia high pressure radial distribution functions molecular dynamics simulation |
| 本文献已被 维普 万方数据 等数据库收录！ |
