玻璃形成液体中的粘弹性松和拓波动
Chi-Huan Tung1, Shou-Yi Chang1, Sidney Yip2
1Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu 300044, Taiwan.
The Journal of chemical physics
|March 6, 2024
概括
这项研究引入了一种新方法,用于使用局部配置单位 (LCU) 分析液体中的拓波动. LCU放松反应反映了粘弹性行为,揭示了玻璃形成液体结构变化的洞察力.
科学领域:
- 物理 物理学 物理
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 了解拓波动对于描述玻璃形成液体的动态至关重要.
- 现有的方法可能无法完全捕捉控制液体行为的局部结构重组.
研究的目的:
- 提出一种新的方法来表征液体中的拓波动.
- 定义和分析局部配置单位 (LCU) 和它们与粘弹性放松的关系.
主要方法:
- 使用加权旋转张量来定义LCU.
- 使用分子动力学模拟来追踪LCU的董事.
- 分析Kob-Andersen混合物中LCU的方向放松和曲率.
主要成果:
- LCU定向放松表现出两阶段的行为,与粘弹性放松相关.
- 缓慢放松的LCU的组成部分与马克斯威尔的机械放松相对应.
- 马克斯韦放松时间的LCU曲率 (平均≈0,高斯式<0) 表明稳定和不稳定区域的双连续互穿.
结论:
- LCU分析为了解液体的拓动态提供了一个强大的工具.
- 粘弹性放松与玻璃形成液体的拓波动之间存在着强烈的联系.
- LCU曲率作为切削应力相关性的有效减小变量.
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