School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China; Department of Chemical Engineering, University of New Brunswick, Fredericton, New Brunswick, E3B5A3, Canada.
School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China; Personnel Department, Meiling Chemical Plant, Zunyi, Guizhou Province, 563003, China.
Carbohydr Polym. 2017 Jun 15;166:256-263. doi: 10.1016/j.carbpol.2017.03.001. Epub 2017 Mar 1.
The molecular dynamics (MD) simulation method was used to investigate the hydrogen bonding energy of starch/glycerol system under different temperatures (range from 90°C to 120°C) and different glycerol contents (range from 20% to 40%, based on dry starch weight). These effects on the hydrogen bonding energy (including the total hydrogen bonding energy, hydrogen bonding energy of starch/starch, glycerol/glycerol, and starch/glycerol) were analyzed in detail. Meanwhile, glycerol plasticized starch films were prepared using casting method. The relationship between the hydrogen bonding energy and the performances of thermoplastic starch film (TPSF), such as crystallinity, mechanical properties and water uptake determined experimentally, were revealed and discussed. The results indicated that glycerol/starch film contained strong hydrogen bonding interaction which could be increased by decreasing the temperature or increasing the glycerol content. The hydrogen bonding interaction is the key factor for the preparation of the plasticized starch material, and the plasticized mechanism can be interpreted according to the analytical results of the simulation.
采用分子动力学（MD）模拟方法研究了不同温度（90°C 至 120°C 范围内）和不同甘油含量（基于干淀粉重量，范围为 20%至 40%）下淀粉/甘油体系的氢键能。详细分析了这些因素对氢键能（包括总氢键能、淀粉/淀粉氢键能、甘油/甘油氢键能和淀粉/甘油氢键能）的影响。同时，采用浇铸法制备了甘油增塑淀粉薄膜。揭示并讨论了氢键能与热塑性淀粉薄膜（TPSF）性能之间的关系，这些性能是通过实验确定的，如结晶度、力学性能和吸水率。结果表明，甘油/淀粉膜中存在较强的氢键相互作用，这种相互作用可以通过降低温度或增加甘油含量来增强。氢键相互作用是制备增塑淀粉材料的关键因素，根据模拟分析结果可以解释其增塑机理。
