Properties of polyethylene oxide micelles with different chain lengths under total atomic molecular dynamics
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 1,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.
NETL
NSTL
万方数据
