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- Title
All‐Atom Molecular Dynamics Simulations of Poly(2,6‐dimethyl‐1,4‐phenylene) Oxide: Validation of OPLS‐AA Force Field for Conformational Behaviour in Vacuum and in Carbon Tetrachloride.
- Authors
Venezia, Enzo; Auriemma, Finizia; de Ballestreros, Odda Ruiz; Guerra, Gaetano; Milano, Giuseppe; Correa, Andrea
- Abstract
B Front Cover b : In article 2300120 by Giuseppe Milano, Andrea Correa, and co-workers, molecular dynamics simulations of models of diluted solutions of poly(2,6-dimethyl-1,4-phenylene) oxide (PPO) in CCl SB 4 sb indicate formation of stable polymer solvent complexes, where solvent molecules are hosted in closed loops. All-Atom Molecular Dynamics Simulations of Poly(2,6-dimethyl-1,4-phenylene) Oxide: Validation of OPLS-AA Force Field for Conformational Behaviour in Vacuum and in Carbon Tetrachloride These structures show a high similarity with the intra-helical channels observed in the structure of PPO co-crystals suggesting their possible role in the nucleation process, inducing the crystallization of PPO from organic solvents.
- Subjects
MOLECULAR dynamics; CARBON tetrachloride; POLYPHENYLENE oxide; OXIDES
- Publication
Macromolecular Chemistry & Physics, 2023, Vol 224, Issue 21, p1
- ISSN
1022-1352
- Publication type
Article
- DOI
10.1002/macp.202370047