This study comprehensively reveal the critical parameters of poly(ethylene oxide) (PEO) in the MD simulation that causes the numerical effect on polymer simulation and the variation of thermodynamics property. The threshold value of total molecular weight of 11,240 g/mol must be satisfied, which leads the polymer that exhibits its steady state bulk properties. For the oligomer system (Mw < 2248 g/mol per chain (50 monomers)), the total chain number must be more than 10 at least. The cooling rate must be lower than 5 × 1013 K/min for the structural equilibrium.
- Yao-Chun Wang
- Jun-Fu Zhang
- Wen-Jay Lee
