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日用化学工业（中英文）

日用化学工业（中英文） ›› 2026, Vol. 56 ›› Issue (7): 853-863.doi: 10.3969/j.issn.2097-2806.2026.07.003

• 基础研究 • 上一篇    下一篇

基于分子动力学模拟的PBS-TME/PLA复合材料的制备及性能研究

韩玉英1,*(),陈莉君1,李长伟2,韩家旋1,任莹辉3   

  1. 1 陕西科技大学 化学与化工学院， 陕西 西安 710021
    2 寿光新海能源技术有限公司， 山东 寿光 262711
    3 西北大学 化工学院， 陕西 西安 710127
  • 收稿日期:2026-01-06 修回日期:2026-07-01 出版日期:2026-07-22 发布日期:2026-08-06
  • 基金资助:
    西安市科技计划项目(23NYGG0047)

Preparation and performance study of PBS-TME/PLA composite materials based on molecular dynamics simulation

Yuying Han1,*(),Lijun Chen1,Changwei Li2,Jiaxuan Han1,Yinghui Ren3   

  1. 1 College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi’an, Shaanxi 710021, China
    2 Shouguang Xinhai Energy Technology Co., Ltd, Shouguang, Shandong 262711, China
    3 School of Chemical Engineering, Northwest University, Xi’an, Shaanxi 710127, China
  • Received:2026-01-06 Revised:2026-07-01 Online:2026-07-22 Published:2026-08-06
  • Contact: *E-mail: hanyuying@sust.edu.cn.

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摘要：

采用分子动力学模拟研究了PBS-TME/PLA复合材料的相容性及力学性能，并以此为基础制备了7种不同配比的PBS-TME/PLA复合材料，采用XRD，XPS法对复合材料的结构形貌进行了表征，并考察了其力学性能、亲水性、水蒸气透过率、降解速率及植物生长情况。分子动力学模拟结果表明，PBS-TME与PLA具有较好的相容性。当PLA与PBS-TME共混后，削弱了PBS-TME的结晶能力，使得PBS-TME/PLA复合材料结晶能力降低，降解速率提高。当PBS-TME与PLA的质量比为8∶2时所形成的复合材料相容性最佳，结晶度为25.39%，综合力学性能最佳（其拉伸强度为15.78 MPa，断裂伸长率为19.56%），与水之间的接触角最小（72.6°），水蒸汽的透过率最大（63.12 g/（m2·d）），且在土壤上清液和酶降解中降解率最高（37.33%和27.85%），青菜叶绿素含量、可溶性蛋白含量、过氧化物酶活性、维生素C的含量均有所提高。本研究扩大了可生物降解材料在实际领域中的应用。

关键词: PBS-TME/PLA, 分子模拟, 降解率, 相容性

Abstract:

Molecular dynamics simulations were conducted to investigate the compatibility and mechanical properties of PBS-TME/PLA composites. On this basis, seven PBS-TME/PLA composites with different mixing ratios were prepared. The structural morphology of the composites was characterized by using XRD and XPS methods, and their mechanical properties, hydrophilicity, water vapor transmission rate（WVTR）, degradation rate, and plant growth were investigated. The results of molecular dynamics simulations indicated that PBS-TME exhibited good compatibility with PLA. When PLA was blended with PBS-TME, the crystallization ability of PBS-TME was weakened. Therefore, the crystallization ability of PBS-TME/PLA composite materials was decreased and the degradation rate was increased. When the mass ratio of PBS-TME to PLA was 8∶2, the compatibility of the material was the best, the crystallinity was 25.39%, and the comprehensive mechanical properties were the best（with tensile strength of 15.78 MPa and elongation at break of 19.56%）. With the increase of PBS-TME content, the hydrogen bonding between molecules made water molecules easier to enter the interior of the material, and at the mass ratio of PBS-TME∶PLA of 8∶2, the water contact angle was the smallest（72.6°）and the permeability of water molecules was the largest（WVTR was 63.12 g/（m2·d））. Moreover, at the mass ratio of PBS-TME∶PLA of 8∶2, the material exhibited the highest degradation both in soil supernatant and by enzymatic degradation. This composite material allowed sufficient supply of carbon sources and water molecules for plant growth, resulting in the increased chlorophyll content, soluble protein content, peroxidase activity, and vitamin C content in green vegetables. This work might expand the application of biodegradable materials in practical fields.

Key words: PBS-TME/PLA, molecular simulation, degradation percentage, compatibility

中图分类号: 

  • TQ320.9