Open Access

ARTICLE

Molecular Dynamics Simulation of the Interaction between R1336mzz(Z) and POE Lubricants

Haoyuan Jing¹, Zhongye Wu^1,*, Xiaoyang Jiang¹, Qingfen Ma²

1 School of Mechanical and Electrical Engineering, Hainan University, Haikou, 570228, China
2 Graduate School, Hainan University, Haikou, 570228, China

* Corresponding Author: Zhongye Wu. Email:

(This article belongs to the Special Issue: Microscale Heat and Mass Transfer and Efficient Energy Conversion)

Frontiers in Heat and Mass Transfer 2025, 23(2), 463-478. https://doi.org/10.32604/fhmt.2025.061750

Received 02 December 2024; Accepted 20 February 2025; Issue published 25 April 2025

Abstract

In the organic Rankine cycle, the refrigerant inevitably interacts with the lubricating oil. This study investigates the interaction mechanism between the fourth-generation refrigerant R1336mzz(Z) and the polyol ester (POE) which is a representative component of the lubricating oil, using molecular dynamics simulations. The research focuses on pentaerythritol ester (PEC) with medium to long chain lengths, specifically PEC9. Relevant parameters such as solubility parameters, diffusion coefficients, binding energies, and radial distribution functions were calculated to elucidate the interaction dynamics. The variation in solubility parameters suggests that the miscibility of PEC9 and R1336mzz(Z) diminishes as the number of PEC9 chains increases. Additionally, the compatibility between these two components deteriorates with rising temperature, which is accompanied by a reduction in their binding energy. The simulation results presented in this study offer theoretical insights into the behavior of refrigerant R1336mzz(Z) upon contact with lubricating oil during actual operation, as well as implications for the operational efficiency of the equipment.

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Keywords

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