Hydrogen bonding energy determined by molecular dynamics simulation and correlation to properties of thermoplastic starch films

Jinhui Yang; Kangkang Tang; Guoqiang Qin; Yanxue Chen; Ling Peng; Xia Wan; Huining Xiao; Qiuyang Xia

doi:10.1016/j.carbpol.2017.03.001

Hydrogen bonding energy determined by molecular dynamics simulation and correlation to properties of thermoplastic starch films

Carbohydr Polym. 2017 Jun 15:166:256-263. doi: 10.1016/j.carbpol.2017.03.001. Epub 2017 Mar 1.

Authors

Jinhui Yang¹, Kangkang Tang², Guoqiang Qin³, Yanxue Chen³, Ling Peng³, Xia Wan⁴, Huining Xiao⁵, Qiuyang Xia⁶

Affiliations

¹ 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.
² School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China; Personnel Department, Meiling Chemical Plant, Zunyi, Guizhou Province, 563003, China.
³ School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China.
⁴ School of Environmental Sci. & Eng., North China Electric Power University, Baoding, Hebei, 071003, China.
⁵ Department of Chemical Engineering, University of New Brunswick, Fredericton, New Brunswick, E3B5A3, Canada. Electronic address: hxiao@unb.ca.
⁶ Department of Chemical Engineering, University of New Brunswick, Fredericton, New Brunswick, E3B5A3, Canada.

PMID: 28385231
DOI: 10.1016/j.carbpol.2017.03.001

Abstract

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.

Keywords: Glycerol; Hydrogen bonding energy; Molecular dynamics simulation; Plasticized mechanism; Starch.