论文标题
斑块颗粒的致密流体的旋转和翻译动力学
Rotational and translational dynamics in dense fluids of patchy particles
论文作者
论文摘要
我们探讨了方向性对片段颗粒玻璃系统中旋转和翻译松弛的影响。使用分子动力学模拟,我们分析了两个不同的斑块几何形状的影响,一种几何形状增强了局部二十面体结构,一种不会强烈影响局部秩序。我们发现,在几乎所有研究的情况下,旋转放松的时间比翻译放松的时间更快。通过与简化的动态蒙特卡洛模型进行比较,我们说明旋转扩散可以在固定的环境中定性地解释为纯粹的局部运动,在固定的环境中,旋转扩散与翻译松弛所需的笼子破裂动力学并不强。尽管如此,二十面体斑块放置对系统的局部结构具有深远的影响,从而在低温下急剧放缓,在中间的“最佳”斑块大小上,最强。
We explore the effect of directionality on rotational and translational relaxation in glassy systems of patchy particles. Using molecular dynamics simulations we analyze the impact of two distinct patch geometries, one that enhance local icosahedral structure and one which does not strongly affect local order. We find that in nearly all investigated cases, rotational relaxation takes place on a much faster time scale than translational relaxation. By comparing to a simplified dynamical Monte Carlo model, we illustrate that rotational diffusion can be qualitatively explained as purely local motion within a fixed environment, which is not coupled strongly to the cage-breaking dynamics required for translational relaxation. Nonetheless, icosahedral patch placement has a profound effect on the local structure of the system, resulting in a dramatic slowdown at low temperatures which is strongest at an intermediate "optimal" patch size.