Archetypal energy landscapes: dynamical diagnosis.
Archetypal energy landscapes: dynamical diagnosis.
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原型能源景观：动态诊断。
DOI：
10.1063/1.1829633
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
R. Berry
中科院分区：
文献类型：
--
作者：
F. Despa;D. Wales;R. Berry
最近的研究已经确定了几个图案对应于不同的动力学和热力学性质的势能面。对应的不连通图被识别为“棕榈树”、“杨柳”和“榕树”模式。在目前的贡献，我们提出了一个定量分析的地形和动力学之间的关系，这些图案。对于棕榈树和杨柳树的形式，我们发现，在单调序列中的固定点的安排相对于全球最小值是最重要的因素，在建立的动力学性质。然而，结果是有些不同的图案涉及一个粗糙的表面与几个深盆地（榕树图案），与大的障碍相对于极小值之间的能量差异。在这里，最重要的是从该区域逃逸的屏障相对于底部屏障的大小。本研究结果可能有助于区分“结构寻求”和“玻璃形成”系统的动力学。
Recent studies have identified several motifs for potential energy surfaces corresponding to distinct dynamic and thermodynamic properties. The corresponding disconnectivity graphs were identified as "palm tree," "willow tree," and "banyan tree" patterns. In the present contribution we present a quantitative analysis of the relation between the topography and dynamics for each of these motifs. For the palm tree and willow tree forms we find that the arrangement of the stationary points in the monotonic sequences with respect to the global minimum is the most important factor in establishing the kinetic properties. However, the results are somewhat different for motifs involving a rough surface with several deep basins (banyan tree motif), with large barriers relative to the energy differences between minima. Here it is the size of the barrier for escape from the region relative to the barriers at the bottom that is most important. The present results may be helpful in distinguishing between the dynamics of "structure seeking" and "glass forming" systems.