论文标题
在压力高达1.4 GPA的丙烯乙二醇的超声研究和分子模拟
Ultrasonic study and molecular simulation of propylene glycol at pressure up to 1.4 GPa
论文作者
论文摘要
我们报告了在室温和液氮的温度下与具有两个不同力场的分子动力学模拟结合的丙烯乙二醇密度和大量模量的Ulsrasonic测量。我们发现，在室温下，丙烯乙二醇的实验密度在指南针力场模拟中得到很好的描述，而来自模拟的大量模量与实验偏离。还评估了丙二醇中氢键的数量。
We report an ulsrasonic measurements of density and bulk modulus of propylene glycol at room temperature and at the temperature of liquid nitrogen combined with molecular dynamics simulations with two different force fields. We find that experimental density of propylene glycol at room temperature is well described within COMPASS force fields simulations, while the bulk modulus from simulation deviates from the experimental one. Number of hydrogen bonds in propylene glycol is also evaluated.
