Simulation of Diatomic Homonuclear Liquids

摘要: The molecular-dynamic method was used to simulate a fluid of 500 rigid diatomic homo-nuclear molecules interacting by double Lennard-Jones potential. equilibrium and time-dependent properties are calculated in the liquid phase. computed pressure internal energy agree quantitatively few percent with experimental values for nitrogen. reorientational velocity center-of-gravity self-correlation functions also discussed. memory-function formalism extended-diffusion models interpret functions. analysis reveals that these have an exponential behavior times larger than 5 \ifmmode\times\else\texttimes\fi{} 1${0}^{\ensuremath{-}13}$ sec. In this model, considering present computing precision, there is no observable hydrodynamic-type relaxation