摘要
采用分子动力学模拟方法研究了氨在较宽温度和压力范围的氢键数.氢键数随压力的升高而增大,随温度的升高而减小.另一方面,氢键数受温度的影响比受压力的影响更明显.
The hydrogen bond numbers of ammonia over wide range of temperature and pressure have been studied by molecular dynamics simulation. The hydrogen bond number increases as the pressure increases, while it decreases with the temperature increasing. On the other hand, the hydrogen bond number is more affected by temperature than pressure.
出处
《海南师范大学学报（自然科学版）》
CAS
2012年第4期425-426,430,共3页
Journal of Hainan Normal University（Natural Science）
基金
海南省自然科学基金项目(212014)
海南师范大学博士教授科研启动基金(00203020218)
关键词
氨
高压
氢键
分子动力学模拟
ammonia
high pressure
hydrogen bond
molecular dynamics simulation
