Ranking Plasticizers for Polymers with Atomistic Simulations
DOI: 10.1021/acsapm.0c00191 Corpus ID: 216476927; Ranking Plasticizers for Polymers with Atomistic Simulations: PVT, Mechanical Properties, and the Role of Hydrogen Bonding in Thermoplastic Starch
Ranking Plasticizers for Polymers with Atomistic Simulations
However, molecular dynamics (MD) simulation is a useful tool for investigating plasticization mechanisms in detail (through e.g. hydrogen bond patterns), and ranking plasticizers in a given...
Ranking plasticizers for polymers... preview & related info
Virgin biopolymers are often brittle and therefore need the addition of plasticizers to obtain the required mechanical properties for practical a... Journal Article OPEN ACCESS Ranking plasticizers for polymers with atomistic simulations: PVT, mechanical properties, and the role of hydrogen bonding in thermoplastic starch
Ranking Plasticizers for Polymers With Atomistic - Amanote
Ranking Plasticizers for Polymers With Atomistic Simulations; PVT, Mechanical Properties and the Role of Hydrogen Bonding in Thermoplastic Starch ACS Applied Polymer Materials doi 10.1021/acsapm.0c00191
Prediction of real tensile properties using extrapolations
Ranking plasticizers for polymers with atomistic simulations: PVT, mechanical properties, and the role of hydrogen bonding in thermoplastic starch ACS Applied Polymer Materials , 2 ( 5 ) ( 2025 ) , pp. 2016 - 2026
- Can molecular simulations be used to find the optimal plasticizer?
- 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.
- Can PVT data from MD simulations be used for plasticizer design?
- Hence, with PVT data from MD simulations it is possible to rank different plasticizer candidates in terms of their plasticizer efficiency (depression in Tg). This also indicates that PVT data from simulations can be used for designing new and better plasticizers for a given polymer system.
- Which plasticizer is the most efficient?
- 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.
- Are glycerol and ethanolamine more effective plasticizers?
- When the mechanical properties were examined (elastic modulus and tensile strength), both the simulations and the experiments ranked glycerol and the two ethanolamines as more effective plasticizers than the other three (glucose, sorbitol, and xylitol).
- Which Ethanolamine is a good plasticizer for polar polymers?
- Two ethanolamines (tri- and diethanolamine) were also included since they are known to be good plasticizers for polar polymers. (1,26,27) Triethanolamine was chosen to reveal the effects of using a “nonlinear” star-shaped molecule with three hydroxyl groups on the plasticization efficiency.
- Can molecular dynamics predict plasticization of bioplastic starch?
- Molecular dynamics (MD) simulations can reveal detailed plasticization mechanisms and has recently been used to predict the amount of plasticizer (glycerol) needed for efficient plasticization of a bioplastic (thermoplastic starch).
