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<p>In this work, the interactions between the environmentally friendly refrigerant propane (R290) and Polyol Ester (POE) including solubility parameters, diffusion coefficients, binding energies, and radial distribution functions were investigated using molecular dynamics (MD). Specifically, the effect of chain length of Pentaerythritol esters (PEC) as the representative component of POE on the interaction of PEC/R290 was discussed. The solubility parameters difference exhibits the PEC and R290 are more easily miscible as increasing chain length of PEC, and there is plateau as the chain lengths is above 8 units. In addition, it was also found that solubility parameters are various for the isomers due to the different spatial structure. Moreover, the presence of PEC would reduce the diffusion coefficient of R290 in the mixed system of R290/lubricant with the reduction of 20% on average. It is also found that van der Waals forces are dominant in the R290/PEC system. The PEC molecules start to be bound to the H atoms of R290 at the first neighbor shell layer with a radius of 0.219 nm. Finally, the molecular simulation model of POE22 considering various actual components was innovatively developed. The results showed that the solubility of R290 with typical POE lubricant is affected by the composition and proportions of based oil and additives.</p>

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Molecular Dynamics Simulation on the Interaction of R290 and POE Lubricants

  • 期刊论文

  • 发表日期：

    2025年2月17日

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  • Meibo Xing,
  • Qiao Deng,
  • Cancan Zhang,
  • Ning Zhang

摘要

In this work, the interactions between the environmentally friendly refrigerant propane (R290) and Polyol Ester (POE) including solubility parameters, diffusion coefficients, binding energies, and radial distribution functions were investigated using molecular dynamics (MD). Specifically, the effect of chain length of Pentaerythritol esters (PEC) as the representative component of POE on the interaction of PEC/R290 was discussed. The solubility parameters difference exhibits the PEC and R290 are more easily miscible as increasing chain length of PEC, and there is plateau as the chain lengths is above 8 units. In addition, it was also found that solubility parameters are various for the isomers due to the different spatial structure. Moreover, the presence of PEC would reduce the diffusion coefficient of R290 in the mixed system of R290/lubricant with the reduction of 20% on average. It is also found that van der Waals forces are dominant in the R290/PEC system. The PEC molecules start to be bound to the H atoms of R290 at the first neighbor shell layer with a radius of 0.219 nm. Finally, the molecular simulation model of POE22 considering various actual components was innovatively developed. The results showed that the solubility of R290 with typical POE lubricant is affected by the composition and proportions of based oil and additives.