Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties

作者：Moghaddam Monireh B; Goharshadi Elaheh K^*; Moosavi Fatemeh

来源：Journal of the Iranian Chemical Society, 2017, 14(1): 1-7.

DOI：10.1007/s13738-016-0952-5

• Molecular dynamics simulation
• Glycerol
• Viscosity
• Solubility parameters

We performed molecular dynamics simulations to investigate the properties of glycerol for a wide range of temperatures at standard pressure. We calculated structural (radial distribution functions and pair potential of mean force), dynamical (mean square displacement and transport properties), and thermodynamic (density, thermal expansion, and Hildebrand solubility parameter) properties of glycerol. The results of structural properties showed that the correlation between glycerol atoms weakens as temperature increases. The values of mean square displacement showed that changing temperature has a strong influence on mobility of glycerol atoms. The values of diffusion coefficient and viscosity are remarkably close to the experimental values over the whole range of temperatures studied. The simulation results provide a reasonable estimation of density with percent error of 0.40 %. The simulated values of Hildebrand solubility parameter of glycerol decrease with raising temperature because the cohesive forces weaken. To the best of our knowledge, this work for the first time calculates the potential of mean force, viscosity, and Hildebrand solubility parameter of glycerol by MD simulation.

• 出版日期2017-1