title: Hydrogen bonding energy determined by molecular dynamics simulation and correlation to properties of thermoplastic starch films.
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.
authors.affiliation: 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.
authors.forename: Jinhui
authors.initials: J
authors.lastname: Yang
authors.affiliation: School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China; Personnel Department, Meiling Chemical Plant, Zunyi, Guizhou Province, 563003, China.
authors.forename: Kangkang
authors.initials: K
authors.lastname: Tang
authors.affiliation: School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China.
authors.forename: Guoqiang
authors.initials: G
authors.lastname: Qin
authors.affiliation: School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China.
authors.forename: Yanxue
authors.initials: Y
authors.lastname: Chen
authors.affiliation: School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, Hebei Province, 050043, China.
authors.forename: Ling
authors.initials: L
authors.lastname: Peng
authors.affiliation: School of Environmental Sci. & Eng., North China Electric Power University, Baoding, Hebei, 071003, China.
authors.forename: Xia
authors.initials: X
authors.lastname: Wan
authors.affiliation: Department of Chemical Engineering, University of New Brunswick, Fredericton, New Brunswick, E3B5A3, Canada. Electronic address: hxiao@unb.ca.
authors.forename: Huining
authors.initials: H
authors.lastname: Xiao
authors.affiliation: Department of Chemical Engineering, University of New Brunswick, Fredericton, New Brunswick, E3B5A3, Canada.
authors.forename: Qiuyang
authors.initials: Q
authors.lastname: Xia
keywords: Glycerol; Hydrogen bonding energy; Molecular dynamics simulation; Plasticized mechanism; Starch