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Energy landscapes for a modified repulsive Weeks���Chandler���Andersen potential
- Source :
- Journal of Physics: Condensed Matter
- Publication Year :
- 2021
- Publisher :
- Apollo - University of Cambridge Repository, 2021.
-
Abstract
- Funder: Engineering and Physical Sciences Research Council; doi: https://doi.org/10.13039/501100000266<br />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.
- Subjects :
- Physics
Paper
Gaussian
energy landscape
supercooled liquid
Energy landscape
Women in Computational Condensed Matter Physics
Condensed Matter Physics
Transition state
Potential energy landscape
Maxima and minima
symbols.namesake
Chemical physics
Normal mode
symbols
structure dynamics
General Materials Science
dis-connectivity graph
Supercooling
Energy (signal processing)
glass
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter
- Accession number :
- edsair.doi.dedup.....8a413a2e484288c7663fc065735a18ef
- Full Text :
- https://doi.org/10.17863/cam.77674