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Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential.
Atreyee Banerjee1,2, David J Wales1
1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Summary
The Weeks-Chandler-Anderson (WCA) potential
Area of Science:
- Condensed matter physics
- Computational physics
Background:
- The repulsive Weeks-Chandler-Anderson (WCA) potential, while useful, can lead to
- free particles or "rattlers" in condensed systems. These rattlers complicate the analysis of the potential energy landscape due to additional zero-frequency normal modes.
Purpose of the Study:
- To address the complication of rattlers in WCA potential systems.
- To develop a modified potential that retains system structure and dynamics while simplifying energy landscape analysis.
- To investigate the glass-forming properties and frustration of the modified potential.
Main Methods:
- A long-range Gaussian tail modification was applied to the WCA potential.
- The modified potential was analyzed to describe the energy landscape in terms of minima and transition states.
- Dynamical properties and frustration levels were compared to attractive potentials.
Main Results:
- The Gaussian tail modification successfully removed rattlers without altering system structure or dynamics.
- The modified potential allowed for a clear description of the potential energy landscape.
- The modified WCA potential exhibited characteristics of glass-forming liquids and was found to be less frustrated than attractive counterparts.
Conclusions:
- Modifying the WCA potential with a Gaussian tail is an effective method to eliminate rattlers and simplify energy landscape analysis.
- The modified potential provides a valuable coarse-grained description of glass-forming liquid behavior.
- Despite similarities, the modified WCA potential offers a less frustrated perspective compared to attractive potentials.
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