Department of Chemistry, Zhejiang University, Hangzhou, People's Republic of China.
J Comput Chem. 2022 Mar 5;43(6):421-430. doi: 10.1002/jcc.26802. Epub 2021 Dec 28.
We carry out molecular dynamics simulations for pure liquid primary alcohols ranging from methanol to 1-decanol under ambient conditions. Based on the OPLS-AA force field with the L-OPLS correction, we demonstrate that a few % increases in the partial charges deliver the realistic dynamics (self-diffusion coefficient and shear viscosity) and structure (density and X-ray scattering intensity) as well as enthalpy of vaporization and isothermal compressibility. The validity against thermal expansion coefficient, isobaric heat capacity, and static dielectric constant are also discussed.
我们在环境条件下对从甲醇到 1-癸醇的纯液体伯醇进行了分子动力学模拟。基于带有 L-OPLS 修正的 OPLS-AA 力场，我们证明了部分电荷增加几个百分点可以实现真实的动力学（自扩散系数和剪切黏度）和结构（密度和 X 射线散射强度）以及蒸发热和等温压缩系数。还讨论了对热膨胀系数、等压热容和静态介电常数的有效性。
