氨的配位数的分子动力学模拟研究

Molecular Dynamics Simulation of Coordination Number in Ammonia

运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配位数。采用Andersen和Berendsen两种不同的控温方式得到的氨的平均配位数基本一致。配位数随压力的升高而增大,随温度的升高而减小。另一方面,配位数受温度的影响比受压力的影响更明显。

The coordination numbers of ammonia over wide range of temperature and pressure have been studied by molecular dynamics simulation. The coordination numbers of ammonia obtained from Andersen and Berendsen thermostat are consistent. The coordination number increases as the pressure increases, while it decreases with the temperature increasing. On the other hand, the coordination number is more affected by temperature than pressure.