全原子分子动力学下不同链长聚环氧乙烷胶束性质研究

Properties of polyethylene oxide micelles with different chain lengths under total atomic molecular dynamics

聚环氧乙烷作为一种常见的聚合物材料,在许多工业领域中都有广泛应用。然而传统实验方法无法对聚环氧乙烷胶束的性质进行动力学模拟,为此本文基于全原子分子动力学理论,对不同链长聚环氧乙烷胶束进行动力学模拟以分析其性质特征。经实验分析结果可知,当组编号超过7时,TX-5的C原子水化数大于1,随着链长的增加,胶束尺寸随之增加。TX-5、TX-114和TX-100的氢键数随着O原子编号的增加均呈现出上升趋势,相同O原子编号下TX-5的氢键数最高,且增加速度最快。长链聚环氧乙烷胶束TX-114和TX-100相对于短链TX-5具有更好的稳定性。综上可知,全原子模拟可以准确地预测和解释实验结果,有助于加速聚合物材料的研发进程并降低实验成本。

Polyethylene oxide,as a common polymer material,has been widely used in many industrial fields.However,traditional experimental methods cannot dynamically simulate the properties of polyethylene oxide mi-celles.Therefore,based on the theory of all atomic molecular dynamics,this paper conducts dynamic simulations on polyethylene oxide micelles with different chain lengths to analyze their property characteristics.According to the experimental analysis results,when the group number exceeds 7,The hydration number of the C atom in TX-5 is greater than l,and as the chain length increases,the micelle size also increases.The hydrogen bond numbers of TX-5,TX-114,and TX-100 all show an upward trend with the increase of O atom numbers.Under the same O at-om number,TX-5 has the highest hydrogen bond number and the fastest increase rate.Long chain polyethylene ox-ide micelles TX-114 and TX-100 have better stability compared to short chain TX-5.In summary,all atom simula-tion can accurately predict and interpret experimental results,which helps accelerate the development process of polymer materials and reduce experimental costs.