大黄提取物/聚丁二酸丁二醇酯复合材料的分子动力学模拟及抗菌性能

Molecular Dynamics Simulation and Performance Influence of Rheum palmatum L. Extracts/ Poly (butylene succinate) Composites

从大黄(Rheum palmatum L.)中提取染色抗菌有效成分,并与聚丁二酸丁二醇酯(PBS)复合,制备双功能性大黄提取物/聚丁二酸丁二醇酯(RPLE/PBS)复合材料。采用Materials Studio(MS)软件对复合材料的界面作用进行了分子动力学模拟,研究了RPLE与PBS界面作用对复合材料性能的影响。复合材料红外光谱显示大黄提取物与PBS产生了分子间相互作用。MS模拟说明大黄提取物中的-OH与PBS酯基作用形成了静电能、氢键2种非键合作用,从而使得复合材料的界面结合作用增强。复合材料的热性能较PBS显著提高,力学性能呈现先增大后减小的趋势,降解速率同样高于PBS,均说明了分子间非键合作用对性能的影响。随着大黄提取物添加量的增加,未与PBS发生相互作用的提取物使得复合材料的有效抗菌单元增加,抗菌作用更强。

Extracted the dying and antibacterial active components from Rheum palmatum L. and combined with poly (butylene succinate)(PBS), a double functional Rheum palmatum L. extracts/poly (butylene succinate)(RPLE/PBS) composites were prepared. The interfacial interaction molecular dynamics simulation of the composites was carried out by the Materials Studio (MS) software. Effects of the interfacial interaction between RPLE and PBS on properties of the composites were investigated. The infrared spectra of the composites show that the RPLE produced intermolecular interaction with PBS. The MS simulation illustrates that two non-bonding interactions about the electrostatic energy and the hydrogen bond formed by -OH in RPLE with ester groups in PBS, which enhances the interfacial bonding energy of the composites. The thermal properties of the composites are significantly improved, the mechanical properties increase firstly and then decrease, and the degradation rate is also higher than that of PBS. All of these explain the effect of intermolecular non-bond cooperation on the properties. With the content of RPLE extracts increasing, the extracts that without interaction with PBS increase the effective antibacterial area and improve the antibacterial effect of the composites.