1.4GPa压力下丙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
摘要：
本文报道了丙二醇在室温和液氮温度下的密度和体积弹性模量的超声测量，并结合两种不同力场下的分子动力学模拟。我们发现，在室温下丙二醇的实验密度很好地描述在COMPASS力场模拟，而体积模量从模拟偏离实验。还评估了丙二醇中的氢键数。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
