Ranking Plasticizers for Polymers with Atomistic Simulations Indonesia

  • Ranking Plasticizers for Polymers with Atomistic Simulations Indonesia
  • Ranking Plasticizers for Polymers with Atomistic Simulations Indonesia
  • Ranking Plasticizers for Polymers with Atomistic Simulations Indonesia
  • 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.
  • How does a plasticizer affect a polymer?
  • In the gel theory the polymer is considered as a gel with noncovalent attraction points (governed by e.g. van der Waals forces and hydrogen bonds) located along adjacent chains, and the main effect of the plasticizer addition is to push/move the attraction points further apart to increase mobility in the polymer system.
  • 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.
  • Why do biopolymers need plasticizers?
  • 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.

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