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La Nave E¹, Scala, Starr

¹Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.

Physical Review Letters

|September 16, 2000

Summary

The study reveals that water dynamics are governed by the geometry of its configuration space. Diffusion constants correlate with pathways connecting local minima, linking dynamics to geometric properties.

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Area of Science:

Physical Chemistry
Computational Chemistry
Materials Science

Background:

Understanding the potential energy surface is crucial for molecular dynamics.
Water's complex phase diagram presents challenges for theoretical modeling.

Purpose of the Study:

To describe the local curvature of a water model's potential energy surface.
To investigate the relationship between configurational geometry and dynamics in water.

Main Methods:

Utilizing the instantaneous normal mode (INM) approach.
Analyzing the phase diagram region relevant to mode-coupling theory.

Main Results:

The diffusion constant is dependent on the connectivity of local minima in configuration space.
A correlation was found between the number of accessed basins and their interconnectivity.
Results support the hypothesis that water dynamics are controlled by geometric properties.

Conclusions:

The geometric properties of the configuration space significantly influence water dynamics.
Local curvature and connectivity of the potential energy surface are key factors in diffusion and basin exploration.