Propane (R290), a hydrocarbon refrigerant, is an excellent choice of cooling fluids for use in refrigeration and air conditioning systems considering the environmental point of view and system performance. The phase transition phenomenon and structural and dynamic properties of R290 were analyzed through a molecular dynamics (MD) simulation. The densities, isobaric heat capacities and viscosities were computed and the variations of density, volume, potential energy and the nucleation process were examined to investigate the effects of condensation temperature on the phase transition rate. The mean square displacement and velocity autocorrelation function for different temperatures were simulated for dynamical analysis. Radial distribution functions were investigated to get insight into the structural analysis at the atomic level. Shear viscosity and isobaric heat capacity obtained by the present simulation showed a good agreement with the REFPROP data. The structural analysis revealed that the phase transition of R290 did not affect its intramolecular structure.

考虑到环境角度和系统性能，丙烷（R290）是一种烃类制冷剂，是用于制冷和空调系统的冷却液的绝佳选择。通过分子动力学（MD）模拟分析了R290的相变现象以及结构和动力学性质。计算了密度，等压热容量和粘度，研究了密度，体积，势能和成核过程的变化，以研究冷凝温度对相变速率的影响。模拟了不同温度下的均方位移和速度自相关函数，以进行动力学分析。对径向分布函数进行了研究，以深入了解原子级的结构分析。通过本模拟获得的剪切粘度和等压热容量与REFPROP数据显示出良好的一致性。结构分析表明，R290的相变不影响其分子内结构。