Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide.

摘要: The refrigerant 1–1–1–2–tetrafluoroethane (R134a) is being phased out in Europe from 2011. This requires the adoption of alternatives, and mixture R134a with carbon dioxide (CO2) a promising candidate. However, limited experimental data currently stymie evaluation its performance industrial applications. In this paper, we employ atomistic force fields configurational-bias Monte Carlo technique to study vapour–liquid equilibrium mixture. We also characterize microscopic structure mixture, which not readily available experiments. At 272 K 11.55 bar, average coordination number first solvation shell 11 that CO2 eight. does alter R134a, but slightly changed, due presence R134a. All pair interactions are sensitive pressure more structured at lower pressure. prefers form clusters two highly extended or percolating found.