Weerasinghe Samantha, Smith Paul E
Department of Chemistry, University of Ruhuna, Matara, Sri Lanka.
J Phys Chem B. 2005 Aug 11;109(31):15080-6. doi: 10.1021/jp051773i.
A force field for the simulation of methanol and aqueous methanol mixtures is presented. The force field was specifically designed to reproduce the experimental Kirkwood-Buff integrals as a function of methanol mole fraction, thereby ensuring a reasonable description of the methanol cosolvent and water solvent activities. Other thermodynamic and physical properties of pure methanol and aqueous methanol solutions, including the density, enthalpy of mixing, translational diffusion constants, compressibility, thermal expansion, and dielectric properties, were also well reproduced.
提出了一种用于模拟甲醇和甲醇水溶液混合物的力场。该力场经过专门设计，可将实验性的柯克伍德-布夫积分再现为甲醇摩尔分数的函数，从而确保对甲醇助溶剂和水溶剂活度进行合理描述。纯甲醇和甲醇水溶液的其他热力学和物理性质，包括密度、混合焓、平移扩散常数、压缩性、热膨胀和介电性质，也都得到了很好的再现。
