由结构因子计算溶液的化学势
Computing chemical potentials of solutions from structure factors
摘要：
溶液中组分的化学势定义为自由能随组分量的变化而变化。由于自由能方法的收敛性问题和有限尺寸效应，从原子模拟中计算这个基本的热力学性质是非常困难的。本文提出了一种由等温等压系综下平衡态分子动力学模拟计算的静态结构因子求化学势的S 0方法。的S 0方法上证明的二元Lennard-Jones粒子，尿素-水的混合物，NaCl水溶液，和高压的碳氢混合物的系统。
英文摘要：
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.
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