Levin Yan
Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS, Brazil.
Phys Rev Lett. 2009 Apr 10;102(14):147803. doi: 10.1103/PhysRevLett.102.147803. Epub 2009 Apr 8.
A nonperturbative theory is presented which allows us to calculate the solvation free energy of polarizable ions near water-vapor and water-oil interfaces. The theory predicts that larger halogen anions are adsorbed at the interface, while the alkali metal cations are repelled from it. The density profiles calculated theoretically are similar to those obtained using molecular dynamics simulations with polarizable force fields.
提出了一种非微扰理论,该理论使我们能够计算可极化离子在水汽界面和水油界面附近的溶剂化自由能。该理论预测,较大的卤素阴离子会吸附在界面处,而碱金属阳离子则会被排斥。理论计算得到的密度分布与使用可极化力场的分子动力学模拟得到的结果相似。