论文标题
从结构因子计算溶液的化学潜力
Computing chemical potentials of solutions from structure factors
论文作者
论文摘要
溶液中组件的化学潜力定义为随着组件的数量的变化而自由能的变化。众所周知，从原子模拟中计算这种基本热力学特性是很困难的，因为自由能方法和有限尺寸效应的收敛问题。本文介绍了S0方法，该方法可用于从等温 - 偶像合奏下根据平衡分子动力学模拟计算出的静态结构因子。 S0方法在二进制Lennard-Jones颗粒，尿素 - 水混合物，NaCl水溶液和高压碳 - 氢混合物的系统上进行了证明。
The chemical potential of a component in a solution is defined as the free energy change as the amount of the component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult, because of the convergence issues in free energy methods and finite size effects. This paper presents the S0 method, which can be used to obtain chemical potentials from static structure factors computed from equilibrium molecular dynamics simulations under the isothermal-isobaric ensemble. The S0 method is demonstrated on the systems of binary Lennard-Jones particles, urea--water mixtures, a NaCl aqueous solution, and a high-pressure carbon-hydrogen mixture.
