Analysis of molecular influence factors on the properties of refrigerant-lubricant mixtures

冰箱润滑油混合物性能的分子影响因素分析

• 批准号: 434193542
• 负责人: Professorin Dr.-Ing. Gabriele Raabe
• 金额: --
• 依托单位: Institut für Thermodynamik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/434193542?language=en
• 关键词: Analysis; molecular; influence; factors; properties

The aim of this project is a detailed understanding of the molecular mechanism of refrigerant-lubricants interactions, which is of fundament importance and high topicality for the development of efficient HVAC&R systems. For the first time, a systematic analysis of the fundamental interaction mechanisms between different current refrigerants and varying lubricants structures will be performed by molecular simulations.Based on fundamental studies of refrigerant solubility in lubricants, an approach for an adaptive optimization of the alchemical pathwaywill be sytematically extended to allow for efficient and reliable solubility simulations for solvents with higher molecular weight and complex molecular structures. Another subject of the project is a systematic simulation study on the solubilities, viscosities and solvation structures of refrigerant-lubricants mixtures. To allow for an analysis on the impact of different characteristic molecular properties, diverse refrigerants (R-1234yf, HCFO-1233yd(E), R-32, CO2) as well as pentaerythritol ester lubricants with varying molecular structures (PEC4, PEC8, PEB8) will be considered in the study.Based on the simulation results a detailed analysis on the relation of molecular interactions and structures in mixture and the resulting properties such as solubility and viscosity will be performed to identify the relevant molecular interaction pattern in refrigerant-lubricant pairs.The results of the project will provide the scientific basis for the development of future refrigerant-lubricant pairs for sustainable HVAC&R systems. Furthermore, the project will illustrate the use of molecular simulations to evaluate new refrigerant-lubricant-systems, and its potential to be developed towards a method for a computer based screening and knowledge based development of future potential lubricants.

该项目的目的是详细了解制冷剂-润滑剂相互作用的分子机制，这对于开发高效的暖通空调和制冷系统具有重要意义和高度的时效性。通过分子模拟，首次系统分析了不同制冷剂与不同润滑油结构之间的基本相互作用机制。基于制冷剂在润滑剂中的溶解度的基础研究，将系统地扩展炼金术途径的自适应优化方法，以允许对具有更高分子量和复杂分子结构的溶剂进行有效和可靠的溶解度模拟。该项目的另一个课题是对制冷剂-润滑剂混合物的溶解度、粘度和溶剂化结构进行系统的模拟研究。为了分析不同分子特性的影响，本研究将考虑不同的制冷剂（R-1234yf、HCFO-1233yd(E)、R-32、CO2）以及具有不同分子结构的季戊四醇酯润滑剂（PEC4、PEC8、PEB8）。基于模拟结果，详细分析了混合物中分子相互作用与结构的关系，以及由此产生的溶解度和粘度等性质，以确定制冷剂-润滑剂对中相关的分子相互作用模式。该项目的研究成果将为未来可持续暖通空调系统的制冷剂-润滑剂对的开发提供科学依据。此外，该项目将说明使用分子模拟来评估新的制冷剂-润滑剂系统，以及其发展为基于计算机筛选和基于知识开发未来潜在润滑剂的方法的潜力。