氨的氢键数的分子动力学模拟研究

Molecular Dynamics Simulation of Hydrogen Bond Numbers in Ammonia

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.