We have performed constant pressure constant temperature classical molecular dynamics simulations to study the effects of salt concentration and solvent composition of sodium chloride solutions at supercritical conditions. Structural properties of sodium chloride in water-methanol binary mixtures in supercritical conditions were determined in terms of potentials of mean force, radial distribution functions and hydrogen bonding. Potentials of mean force of Na⁺-Cl⁻ ion-pairs in the binary mixtures showed the presence of contact ion pairs and solvent shared ion pairs and the depth of both the configurations increased with methanol content in the mixture and decreasing salt concentration. In a solution of low salt concentration, all the ions were found to be present as one single cluster whereas in higher salt concentration, smaller clusters of variable sizes were formed. The cluster size distribution shows strong dependence on salt concentration and less pronounced effect on the solvent composition.

我们已经进行了恒压恒温经典分子动力学模拟，以研究盐浓度和氯化钠溶液在超临界条件下的溶剂组成的影响。根据平均力，径向分布函数和氢键的电势，确定了超临界条件下水-甲醇二元混合物中氯化钠的结构性质。娜的平均力潜力⁺ -Cl ^-二元混合物中的离子对显示出接触离子对和溶剂共享离子对的存在，并且两种构型的深度随混合物中甲醇含量的增加和盐浓度的降低而增加。在低盐浓度的溶液中，发现所有离子都以一个单一簇的形式存在，而在较高盐浓度下，会形成尺寸可变的较小簇。团簇尺寸分布显示出对盐浓度的强烈依赖性，并且对溶剂组成的影响较小。