Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data.

摘要: The equation of state (EoS) the Lennard-Jones fluid is calculated using a new set molecular dynamics data which extends to higher temperature than in previous studies. modified Benedict-Webb-Rubin (MBWR) equation, goes up ca. T ∼ 6, reparametrized with simulation data. A analytic form for EoS, breaks range into two regions different forms and ≃ 35, also proposed. accuracy formulas at least as good MBWR fit much allowing it now encompass Amagat line. fitted formula high where system can be well represented by inverse power potential scaling, means that our specification covers entire (ρ, T) plane. Accurate Boyle, Amagat, inversion curves are presented. Parametrizations extrema loci isochoric, CV, isobaric, CP, heat capacities given. As found others, line maxima CP terminates critical point region, minima on freezing CV close or point, right point. No evidence divergence region found.