Ranking Plasticizers for Polymers with Atomistic Simulations: PVT Colombia

  • Ranking Plasticizers for Polymers with Atomistic Simulations: PVT Colombia
  • Ranking Plasticizers for Polymers with Atomistic Simulations: PVT Colombia
  • Ranking Plasticizers for Polymers with Atomistic Simulations: PVT Colombia
  • 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.
  • 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.
  • Are plasticizers more effective than others?
  • To summarize, with MD simulations it was possible to not only rank the efficiency of the plasticizers correctly (PVT seemed to rank overall somewhat better than stress–strain data) but also explain why some plasticizers were more effective than others.
  • 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).
  • Are plasticizers ranked in the same order in glass transition temperature?
  • When the depression in glass transition temperature was assessed, the simulations ranked the plasticizers in exactly the same order as observed experimentally.
  • 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.

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