论文标题
重新审查水二甲基亚甲基液体混合物的特性的组成依赖性。分子动力学计算机模拟
Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations
论文作者
论文摘要
我们通过使用等含量 - 等热分子动力学计算机模拟来重新探讨液体水-DMSO混合物的主要特性的组成依赖性。考虑了一组DMSO分子与TIP4P-2005和TIP4P/$ \ VAREPSILON $ WATER模型相结合的DMSO分子的非可极化的半模型。我们将计算限制为大气压，0.1013 MPa和室温，298.15 K.密度，过量混合体积和过量混合焓，部分摩尔量和物种的部分摩尔焓的组成趋势，报道了明显的摩尔体积。此外，我们探讨了物种自扩散的组成趋势，静态介电常数和表面张力。通过径向分布函数，配位数和氢键分子的分数分析了混合物的显微镜结构的演变。我们打算捕获混合在DMSO摩尔馏分和异常行为上混合物种中混合物种的特殊性，如果显示在所研究的每个特性中。详细评估了物种模型的几种组合质量，以确定必要改进的可能性。
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule combined with the TIP4P-2005 and TIP4P/$\varepsilon$ water models is considered. We restrict calculations to atmospheric pressure, 0.1013 MPa, and room temperature, 298.15 K. Composition trends of density, excess mixing volume and excess mixing enthalpy, partial molar volumes and partial molar enthalpies of species, apparent molar volumes are reported. Besides, we explore composition trends of the self-diffusion of species, the static dielectric constant and the surface tension. Evolution of the microscopic structure of the mixture with composition is analyzed in terms of radial distributions functions, coordination numbers and the fractions of hydrogen-bonded molecules. We intend to capture the peculiarities of mixing the species in the mixture upon the DMSO molar fraction and the anomalous behaviors, if manifested in each of the properties under study. The quality of several combinations of the models for species is evaluated in detail to establish the possibility of necessary improvements.
