基于分子模拟聚丁二酸丁二醇酯/明胶复合材料相容性的研究

Study on compatibility ofpolybutylene succinate/gelatin composites based on molecular simulation

采用Materials Studio(MS7.0)分子动力学模拟通过休金斯参数(χ)、混合能计算(Emix)、内聚能密度(CED)和径向分布函数(RDF)等参数的计算,预测了聚丁二酸丁二醇酯(PBS)与明胶(GEL)、纳米明胶(GNPs)共混时的相容性。其结果表明,在一定温度、压力条件下的体系中,PBS/GNPs复合材料的Emix和χ小于PBS/GEL的Emix和χ;RDF的计算也表明了PBS与明胶之间的作用力主要是氢键和静电吸附。其次将PBS基体与不同浓度的GEL和GNPs溶液进行溶剂杂交,制备了PBS/GEL、PBS/GNPs的复合材料。使用SEM观察了GEL和GNPs在复合材料中的分散状况,并用FTIR和XPS探究了GEL、GNPs与PBS的复合杂交机理。研究结果表明:GNPs暴露-OH更容易与PBS形成氢键,具有更好的相容性,也进一步验证了分子模拟的预测。

In this study,Materials Studio(MS7.0)molecular dynamics simulation was used to calculate Huggins parameters(χ),mixing energy(Emix),cohesive energy density(CED)and radial distribution function(RDF).The compatibility of polybutylene succinate(PBS)with gelatin(GEL)and nano gelatin(GNPs)was predicted.The results show that the Emix andχof PBS/GNPs composites were smaller than the PBS/GEL Emix andχin a system under certain temperature and pressure conditions.The calculation of RDF also shows that the interaction between PBS and gelatin was mainly hydrogen bonding and electrostatic adsorption.Then,PBS matrix was hybridized with different concentrations of GEL/GNPs solution to prepare composites of PBS/GEL and PBS/GNPs.The dispersion of GEL and GNPs in the composites was observed by SEM and the hybridization mechanism of GEL/GNPs and PBS was explored by FT-IR and XPS.Results show that the-OH of GNPs was easier to obtain hydrogen bond with PBS and had better compatibility,which further validated the prediction of molecular simulation.