Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential.


Type
Article
Change log
Authors
Abstract

The short-range nature of the repulsive Weeks-Chandler-Anderson (WCA) potential can create free particles/rattlers in a condensed system. The presence of rattlers complicates the analysis of the energy landscape due to extra zero-frequency normal modes. By employing a long-range Gaussian tail modification, we remove the rattlers without changing the structure and the dynamics of the system, and successfully describe the potential energy landscape in terms of minima and transition states. This coarse-grained description of the landscape and the dynamical properties of the modified potential exhibit characteristic signatures of glass-forming liquids. However, we show that despite having qualitatively similar behaviour, the modified WCA potential is less frustrated compared to its attractive counterpart.

Description

Funder: Engineering and Physical Sciences Research Council; doi: https://doi.org/10.13039/501100000266

Keywords
dis-connectivity graph, energy landscape, glass, structure dynamics, supercooled liquid
Journal Title
J Phys Condens Matter
Conference Name
Journal ISSN
0953-8984
1361-648X
Volume Title
34
Publisher
IOP Publishing