Understanding the thermoplasticization mechanism of polysaccharide at molecular level via computer simulations
Understanding the thermoplasticization mechanism of polysaccharide at molecular level via computer simulations
复制标题
通过计算机模拟了解分子水平多糖的热塑性机制
DOI：
10.1016/j.polymer.2021.123388
复制
发表时间：
2021-01
期刊：
影响因子：
4.6
通讯作者：
Wang JL
中科院分区：
文献类型：
--
作者：
Yang LJ;Yang YB;Li TS;Xiao Y;Bao LX;Wang JL
Polysaccharide like starch is the most promising green and sustainable packaging materials to replace fossil fuel based polymer. However, it is still a big challenge to directly make polysaccharide to be thermally plasticized due to its intense intra- and inter-molecular hydrogen bonds. In our previous studies, we have found that the addition of some specially designed chloride-contained organic compounds (named as supramolecular inducer) in thermal processing directly results in thermoplasticization of crop straw and corn starch like polysaccharides, yet the detailed thermoplasticization mechanism at molecular level is not fully understand. Herein, we extensively evaluate the potential thermoplasticization mechanism of polysaccharide thermally blended with different saccharide-based ionic liquid supramolecular inducers at molecular level via density functional theory and molecular dynamics simulations. Relevant results reveal that there are intense intra- (ca. 45.97 kcal mol−1) and inter-molecular (ca. 59.34 kcal mol−1) interactions in the neat polysaccharide macromolecules, leading to thermally unplasticizable of polysaccharide materials. Intense interactions between chloride atoms bonded on the supramolecular inducer and hydroxyl groups of polysaccharide macromolecules are observed, which are even stronger than these between chloride anions and hydroxyl groups of polysaccharides. Introduction of chloride atoms into supramolecular inducers is more facilitated to enhance the thermoplasticization of polysaccharide molecules in comparison with the chloride anions only supramolecular inducers. This investigation supplies an avenue to deeply understand the thermoplasticization mechanism of polysaccharide molecules, and is helpful to develop novel thermoplasticized polysaccharide packaging materials.
登录
查看更多内容
功能性蔗糖基离子液晶超分子诱导疏水性热塑性淀粉
影响因子：
11.2
作者：
Yang YB;Zhou H;Xiao Y;Feng L;Yang LJ;Bao LX;Wang JL
通讯作者：
Wang JL
影响因子：
7.1
作者：
Lixia Bao;Xin Zou;Shuai Chi;Shunping Dong;Jingxin Lei;Jiliang Wang
通讯作者：
Lixia Bao;Xin Zou;Shuai Chi;Shunping Dong;Jingxin Lei;Jiliang Wang
影响因子：
3.5
作者：
Hao Xu;Wenxiao Pan;Ruoxi Wang;Dongju Zhang;Chengbu Liu
通讯作者：
Hao Xu;Wenxiao Pan;Ruoxi Wang;Dongju Zhang;Chengbu Liu
影响因子：
11.2
作者：
B. Volkert;A. Lehmann;T. Greco;M. H. Nejad
通讯作者：
B. Volkert;A. Lehmann;T. Greco;M. H. Nejad
影响因子：
8.4
作者：
Ozeren, Husamettin D.;Olsson, Richard T.;Hedenqvist, Mikael S.
通讯作者：
Hedenqvist, Mikael S.