氨的局部结构的分子动力学模拟研究

Molecular Dynamics Simulation of Local Structure in Ammonia

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.

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.