Gedeon Ondrej
Department of Glass and Ceramics, University of Chemistry and Technology Prague, Technicka 5, CZ-166 28 Prague, Czech Republic.
Entropy (Basel). 2021 Jul 13;23(7):885. doi: 10.3390/e23070885.
Vitreous silica was modelled using molecular dynamics (MD). The glass structure was transferred into an undirected graph and decomposed into disjoint structural units that were ideally mixed to calculate the configurational entropy. The Debye relaxation model was suggested to simulate the evolution of entropy during the cooling of the system. It was found that the relaxation of the configurational entropy of MD corresponds to the effective cooling rate of 6.3 × 10 Ks and its extrapolation to 0.33 Ks mimics the glass transition with ; close to the experimental value. Debye relaxation correctly describes the observed MD evolution of configurational entropy and explains the existence of freezing-in temperature and the shape of the curve in the transition region.
采用分子动力学（MD）对石英玻璃进行建模。将玻璃结构转换为无向图，并分解为不相交的结构单元，对这些单元进行理想混合以计算构型熵。提出了德拜弛豫模型来模拟系统冷却过程中熵的演化。研究发现，MD构型熵的弛豫对应于6.3×10 K/s的有效冷却速率，将其外推至0.33 K/s可模拟玻璃化转变，该值接近实验值。德拜弛豫正确地描述了所观察到的MD构型熵的演化，并解释了冻结温度的存在以及转变区域曲线的形状。
