Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation

摘要: 1-1-1-2-tetrafluoroethane (R134a) is one of the most commonly used refrigerants. Its thermophysical properties are important for evaluating performance refrigeration cycles. These can be obtained via computer simulation, with an insight into microscopic structure liquid, which not accessible to experiment. In this paper, vapour–liquid equilibrium R134a and its liquid investigated using coupled–decoupled configurational-bias Monte Carlo simulation in Gibbs ensemble, a recent potential [J. Phys. Chem. B 2009, 113, 178]. We find that simulations agree well experimental data, except at vicinity critical region. Liquid packs like argon, coordination number first solvation shell 12 260 K. The nearest neighbours prefer localized three different spaces around central molecule, such manner dipole moments parallel alignment. Analysis pair interaction energy shows clear association molecules, but no evidence C–H⋯F type hydrogen bonding found. above findings should relevance broad range fluoroalkanes.