摘要
本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。通过将制冷剂替代物作为极性的2CLJ流体处理,建立了针对它们的 2CLJD 势能模型。利用 NPT+Test Particle 算法对五种制冷剂替代物 (HFC-152a,HFC-143a,HFC-134a,HCFC-142b和HFC-227ea)的气液相平衡性质进行了计算,同时验证了计算结果的热力学一致性。模拟结果与 NIST 的 REFPROP 数据库的最大相对偏差在2％以内。
Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation. Alternative refrigerant was modelled as a 2CLJ fluid and 2CLJD potential model was built. The NPT+Test Particle method of molecular dynamic simulation was used in the simulation of the vapor-liquid equilibrium data of five alternative refrigerants(HFC-152a, HFC-143a, HFC-134a, HCFC-142b and HFC-227ea). The simulation results was proved in consistency with the law of thermodynamics. The maximum relative deviations between the data by the simulation and data from the REFPROP database of NIST is less than 2.0%.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2002年第4期401-404,共4页
Journal of Engineering Thermophysics
基金
国家自然科学基金资助项目(No.59706012)
关键词
分子动力学模拟
制冷剂替代物
气液相平衡性质
molecular dynamic simulation
alternative refrigerant
phase equilibria properties
