Molecular simulation of orthobaric isochoric heat capacities near the critical point.

摘要: A molecular simulation strategy is investigated for detecting the divergence of isochoric heat capacity (C_{V}) on vapor and liquid coexistence branches a fluid near critical point. The procedure applied to empirical Lennard-Jones potential accurate state-of-the-art ab initio two-body + three-body potentials argon. Simulations with predict C_{V}, phenomenon also observed both three body potentials. correctly crossover between C_{V} values subcritical minimum, which marks commencement divergence. effect interactions delay onset higher temperatures.