论文标题
在水甲醇混合物中的明显摩尔体积上。分子动力学研究的组成和温度影响
On the apparent molar volume of methanol in water-methanol mixtures. Composition and temperature effects from molecular dynamics study
论文作者
论文摘要
我们探讨成分和温度对水甲醇混合物的明显摩尔体积的影响。作为此目的，使用等温偶像分子动力学模拟。探索了水和甲醇模型的几种组合。与实验结果相对的预测，与实验结果相对于水溶液中的最小摩尔体积的甲醇的最小摩尔体积的有效性。
We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for water and for methanol are explored. Validity of predictions concerned with a puzzling minimum of apparent molar volume of methanol in water-rich solutions is tested against experimental results.
