Natural-based polyols are seen by polyurethane industries as an alternative to the petroleum-based polyols because of increasing challenges due to the oil crisis and global warming. In this research, four different derivatives of bio-polyols are examined, which include the precursor Jatropha curcas oil (JC) that was extracted from Jatropha curcas seeds, as well as the derivatives epoxidated-polyol (EJ), hydroxylated epoxy-polyol (JP) and epoxy-polyurethane (JU). The computational studies provide more insight into their experimentally observed properties and can be useful in further customized design of this type of bio-polyols for industrial application. Results show that the JU monomer is more stable in terms of potential energy, level of atomic fluctuation, diffusion, radial distribution function, and with properties indicating the possibility of forming the best crystal solid. Monomer JU is also found to have the best resistance to acidic attack, using the results from the interaction energy, radial distribution function (RDF) and level of diffusion. Graphical abstract

中文翻译：

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环氧聚氨酯在不同溶剂介质中的构象搜索、稳定性、片段相互作用和抗酸性侵蚀

由于石油危机和全球变暖带来的挑战日益增加，聚氨酯行业将天然多元醇视为石油多元醇的替代品。在这项研究中，研究了四种不同的生物多元醇衍生物，包括从麻疯树种子中提取的前体麻疯树油 (JC)，以及衍生物环氧化多元醇 (EJ)、羟基化环氧多元醇 (JP ) 和环氧聚氨酯 (JU)。计算研究提供了对其实验观察性质的更多见解，并可用于进一步定制设计用于工业应用的此类生物多元醇。结果表明，JU单体在势能、原子涨落水平、扩散、径向分布函数、并具有表明形成最佳晶体固体的可能性的特性。使用相互作用能、径向分布函数 (RDF) 和扩散水平的结果，还发现单体 JU 对酸性侵蚀具有最佳抵抗力。图形概要