Computer simulation study of liquid CH2F2 with a new effective pair potential model

摘要: A new effective pair potential model is proposed for computer simulations of liquid methylene fluoride and used in Monte Carlo on the isothermal-isobaric ensemble at two different temperatures. The able to reproduce thermodynamic (internal energy, density, heat capacity, vapor-liquid equilibrium) structural (neutron diffraction data) properties with good accuracy. structure analyzed detail basis present simulation 153 K. It found that, unlike water, preferential location nearest neighbors direction face centers tetrahedron central molecule. However, four do not surround molecule a highly tetrahedral arrangement: obtained distribution angular order parameter rather similar that argon. Preferential head-to-tail type orientation neighbors, acc...