A combination of coarse-grain molecular dynamics to investigate the effects of sodium dodecyl sulfate on grafted reaction of starch-based adhesive

Lei Chen; Zhenjiong Wang; Jie Cai; Hanguo Xiong; Zhouyi Xiong; Zia-Ud Din; Chun Hu; Asad Nawaz

doi:10.1016/j.carbpol.2019.04.045

A combination of coarse-grain molecular dynamics to investigate the effects of sodium dodecyl sulfate on grafted reaction of starch-based adhesive

Carbohydr Polym. 2019 Aug 15:218:20-29. doi: 10.1016/j.carbpol.2019.04.045. Epub 2019 Apr 23.

Authors

Lei Chen¹, Zhenjiong Wang², Jie Cai³, Hanguo Xiong⁴, Zhouyi Xiong⁵, Zia-Ud Din¹, Chun Hu¹, Asad Nawaz¹

Affiliations

¹ College of Food Science and Technology, Huazhong Agriculture University, Wuhan, 430070, PR China.
² School of Food Science, Nanjing Xiaozhuang University, 3601 Hongjing Road, Nanjing, 211171, PR China; Jiangsu Provincial Key Construction Laboratory of Special Biomass Waste Resource Utilization, Nanjing, 211171, PR China.
³ School of Food Science and Engineering, Wuhan Polytechnic University, Wuhan, 430023, PR China. Electronic address: caijievip@whpu.edu.cn.
⁴ College of Food Science and Technology, Huazhong Agriculture University, Wuhan, 430070, PR China; School of Food Science, Nanjing Xiaozhuang University, 3601 Hongjing Road, Nanjing, 211171, PR China. Electronic address: xionghanguo@163.com.
⁵ Fisheries research institute, Wuhan academy of agricultural sciences, Wuhan, 430207, PR China.

PMID: 31221322
DOI: 10.1016/j.carbpol.2019.04.045

Abstract

Graft copolymerization is a challenging step in preparation of starch-based adhesive due to the complexity and instantaneity. A combination of both experimental and simulation methodology has been employed to investigate the process at microscopic level. Through a series of characterizations of adhesives and copolymers with different SDS (sodium dodecyl sulfate) contents, 2% (w/w, 2g SDS/100 g starch) SDS demonstrated outstanding balance between the starch grafted percentage and interfacial properties. The coarse-grain molecular dynamics (CGMD) was utilized to reveal the molecular distribution and migratory mechanisms during the reaction by calculating radius distribution function (RDF) and mean square displacement (MSD). Starch chains covering the monomers surface was found to exhibit longer radius of gyration (Rg). Furthermore, the interfacial models were constructed in this study, and interfacial tension between water and VAc beads was calculated to confirm the improvement in interfacial properties and the rationality of simulation with the addition of SDS.

Keywords: Coarse-grain molecular dynamic; Grafted copolymerization; Interfacial tension; Radius distribution function; Sodium dodecyl sulfate.