015. Re-examining the procedure for simulating polymer Tg using molecular dynamics
作者：Chaofu Wu
關(guān)鍵字：Glass transition temperatures, Poly(ethylene oxide), Molecular dynamics simulations
論文來源：期刊
具體來源：Journal of Molecular Modeling 2017; 23(9): 270
發(fā)表時(shí)間：2017年
In this work, the poly(ethylene oxide) bulk as one example has been iteratively heated and cooled back using MD simulations to examine the effects of thermal history on the resulting Tg. It is demonstrated that, after the system is equilibrated once at the high temperatures, the simulated Tg does not exhibit a systematical shift with the thermal history, and the averaged Tg compares well with that for the single procedure, that is, adequately equilibrating at the highest temperature and cooling with the same rate to the lowest temperature. Additionally, the continuous and stepwise processes lead to almost identical Tg, density and volumetric expansive coefficients at both the glassy and rubbery states at 300 K and 1 atm. However, these results would somewhat vary with what (volume or density) are used and how to yield them. Furthermore, the stepwise processes allow one to obtain the time-dependent dynamical Tg values from the reorientation functions of the monomer vectors, which suggest greater differences within longer observation time. This work rationalizes the “golden standard” procedure to simulate polymer Tg using the MD method, and provides some key clues to obtain the reliable results (specially for comparisons).
https://link.springer.com/article/10.1007%2Fs00894-017-3439-0