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

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 in teraction 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.