R32热力学性质的蒙特卡罗模拟

Monte Carlo simulation of the thermodynamic properties of R32

建立在统计热力学和分子力学理论基础上的分子模拟方法逐渐运用于计算制冷剂的热力学性质。文中首先在NVT系综条件下,采用吉布斯蒙特卡罗模拟方法(GEMC),模拟了R32的气液相平衡的密度、饱和蒸汽压及蒸发焓;其次在NPT系综条件下,采用蒙特卡罗模拟方法(MC),模拟了R32在4MPa条件下的过冷液态密度。模拟结果同美国国家标准研究所(NIST)的Refprop 8.0相比,有很好的一致性。结果表明,运用该方法预测单一制冷剂的热力学性质是可行的。

The molecular simulation method based on the statistical thermodynamics and molecular mechanics theory was gradually used in the calculation of thermodynamic properties of refrigerant. The density of vapor liquid equilibrium, saturated pressure and evaporation enthalpy of R32 were modeled with the Gibbs Ensemble Monte Carlo simulation at the condition of NVT ensemble ; and the cold liquid density of R32 at the 4MPa was modeled with Monte Carlo simulation at the condition of NPT en semble. The results of the simulation were in good agreement with data from the refrigerant property database of NIST （National Institutes of Standards and Technology）. The results show that the simulation method is feasible to predict the thermodynamic properties of the refrigerant.