论文标题
在互换蒙特卡洛算法的模拟中，在易感光谱中，多余的机翼的位置相对于A-loss峰的位置
On the location of the excess wing relative to the a-loss peak in the susceptibility spectra from simulations with the swap Monte Carlo algorithm
论文作者
论文摘要
Guiselin等人取得了进步。 [Arxiv：2103.01569（2021）]在实验玻璃跃迁附近的超冷液体平衡动力学的分子动力学模拟中，通过利用掉期Monte Carlo Carlo AlgorithM提供的巨大平衡速度。在较低温度下，在较低的温度下，在α-损失峰的高频侧面发现了一个功率定律的出现，类似于分子玻璃形式中实验观察到的多余翅膀。他们的非凡发现导致了一个问题，即在易感频谱中，多余的机翼相对于α-损失峰的位置。我通过将过量的机翼确定为未解决的Johari-Goldstein（JG）b-relaxation并使用其放松时间Tau_jg的倒数来评估过量机翼的位置，从而提供了答案。耦合模型（CM）具有成功确定分子液体中tau_jg（t）的值的历史，无论是否解析JGβ-释放是否解决（即多余的机翼）。它应用于仿真数据，tau_jg（t）的结果成功地说明了在不同温度下模拟光谱中多余的机翼的位置。 CM基于分子玻璃形成剂中的实验数据提出的过程分布的动力学的时间演变与Guiselin等人给出的相一致。从n个软球与排斥能力对相互作用的n软球相互作用的尺寸 - 聚散混合物的模拟。该协议使其结果更接近实际分子玻璃形成剂的实验数据。
An advance was made by Guiselin et al. [arXiv:2103.01569 (2021)] in molecular dynamics simulations of the equilibrium dynamics of supercooled liquids near the experimental glass transition by utilizing the giant equilibration speedup provided by the swap Monte Carlo algorithm. The found emergence of a power law in relaxation spectra at lower temperatures on the high frequency flank of the alpha-loss peak in analogy to the excess wings observed experimentally in molecular glass-formers. Their remarkable finding leads to the question of where the excess wing is located relative to the alpha-loss peak in the susceptibility spectrum. I provide an answer by identifying the excess wing as the unresolved Johari-Goldstein (JG) b-relaxation and using the reciprocal of its relaxation time tau_JG to assess the location of the excess wing. The Coupling Model (CM) has a history of being successful in determining approximately the values of tau_JG(T) in molecular liquids whether the JG beta-relaxation is resolved or not (i.e., excess wing). It is applied to the simulation data and the results of tau_JG(T) successfully account for the locations of the excess wings in the simulation spectra at different temperatures. The time evolution of the dynamics of the distribution of processes composing the JG b-relaxation suggested by the CM based on experimental data in molecular glass-formers are in agreement with that given by Guiselin et al. from simulations of a size-polydisperse mixture of N soft spheres interacting with a repulsive power law pair potential. The agreement brings their results closer to experimental data of real molecular glass-formers.
