Ranking Plasticizers for Polymers with Atomistic Simulations: PVT, Mechanical Properties, and the Role of Hydrogen Bonding in Thermoplastic Starch

被引:41
作者
Ozeren, Husamettin D. [1 ]
Guivier, Manon [1 ]
Olsson, Richard T. [1 ]
Nilsson, Fritjof [1 ]
Hedenqvist, Mikael S. [1 ]
机构
[1] KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Fibre & Polymer Technol, SE-10044 Stockholm, Sweden
基金
瑞典研究理事会;
关键词
plasticization; prediction; simulation; starch; polyol; ethanolamine; MOLECULAR-DYNAMICS SIMULATIONS; GLASS-TRANSITION; TEMPERATURE; GLYCEROL; SORBITOL; ENERGY; EXTENT; FILMS;
D O I
10.1021/acsapm.0c00191
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Virgin biopolymers are often brittle and therefore need the addition of plasticizers to obtain the required mechanical properties for practical applications, for example, in bags and disposable kitchen items. In this article, based on a combined experimental and modeling approach, it is shown that it is possible to rank molecules with respect to their plasticization efficiency (depression in glass transition temperature with PVT data and reduced stiffness and strength) by using molecular dynamics simulations. Starch was used as the polymeric matrix material due to its promising potential as a sustainable, eco-friendly, biobased replacement for fossil-based plastics. Three polyols (glycerol, sorbitol, and xylitol), two ethanolamines (tri- and diethanolamine), and glucose were investigated. The results indicate that molecular simulations can be used to find the optimal plasticizer among a set of candidates or to design/identify better plasticizers in a complex polymer system. Glycerol was the most efficient of the six plasticizers, explained by it forming the least amount of hydrogen bonds, having the shortest hydrogen bond lifetimes and low molecular rigidity. Hence, not only was it possible to rank plasticizers, the ranking results could also be explained by the simulations.
引用
收藏
页码:2016 / 2026
页数:11
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