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过冷水的瞬时简正模式分析

Instantaneous normal mode analysis of supercooled water.

作者信息

Scala A, Starr FW, Sciortino F, Stanley HE

机构信息

Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.

出版信息

Phys Rev Lett. 2000 May 15;84(20):4605-8. doi: 10.1103/PhysRevLett.84.4605.

Abstract

We use the instantaneous normal mode approach to provide a description of the local curvature of the potential energy surface of a model for water. We focus on the region of the phase diagram in which the dynamics may be described by mode-coupling theory. We find that the diffusion constant depends on the fraction of directions in configuration space connecting different local minima, supporting the hypothesis that the dynamics are controlled by the geometric properties of configuration space. Furthermore, we find a relation between the number of basins accessed in equilibrium and the connectivity between them.

摘要

我们使用瞬时简正模式方法来描述水模型势能面的局部曲率。我们关注相图中动力学可用模式耦合理论描述的区域。我们发现扩散常数取决于构型空间中连接不同局部极小值的方向分数,这支持了动力学由构型空间几何性质控制的假设。此外,我们发现了平衡时访问的盆地数量与其之间连通性的关系。

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