Molecular-weight and cooling-rate dependence of polymer thermodynamics in molecular dynamics simulation

• Published in: Polymer journal Vol. 53; no. 3; pp. 455 - 462
• Main Authors: Wang, Yao-Chun, Zhang, Jun-Fu, Chiu, Min-Hsueh, Li, Jia-Han, Jui, Chia-Yung, Yang, Te-Hsun, Lee, Wen-Jay
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 01.03.2021; Nature Publishing Group
• Subjects: 119/118; 639/638/455/958; 639/638/563/981; Biomaterials; Bioorganic Chemistry; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Cooling; Cooling rate; Ethylene oxide; Glass transition temperature; High temperature; Molecular chains; Molecular dynamics; Molecular weight; Monomers; Original Article; Polyethylene oxide; Polymer Sciences; Polymers; Rapid quenching (metallurgy); Simulation; Size effects; Surfaces and Interfaces; Thermal expansion; Thermodynamics; Thin Films

Molecular dynamics (MD) simulations are conducted to systematically benchmark the effects of molecular weight, chain number, and cooling rate on the glass transition temperature (Tg) and coefficient of thermal expansion (CTE) of poly(ethylene oxide) (PEO). Hyperbolic regression as an objective ident...