Archetypal energy landscapes: Dynamical diagnosis

Florin Despa, David J. Wales, R. Stephen Berry

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Recent studies have identified several motifs for potential energy surfaces corresponding to distinct dynamic and thermodynamic properties. The corresponding disconnectivity graphs were identified as "palm tree," "willow tree," and "banyan tree" patterns. In the present contribution we present a quantitative analysis of the relation between the topography and dynamics for each of these motifs. For the palm tree and willow tree forms we find that the arrangement of the stationary points in the monotonic sequences with respect to the global minimum is the most important factor in establishing the kinetic properties. However, the results are somewhat different for motifs involving a rough surface with several deep basins (banyan tree motif), with large barriers relative to the energy differences between minima. Here it is the size of the barrier for escape from the region relative to the barriers at the bottom that is most important. The present results may be helpful in distinguishing between the dynamics of "structure seeking" and "glass forming" systems.

Original languageEnglish (US)
Article number024103
JournalJournal of Chemical Physics
Volume122
Issue number2
DOIs
StatePublished - 2005
Externally publishedYes

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Salix
Potential energy surfaces
Topography
energy
Thermodynamic properties
Glass
Kinetics
Chemical analysis
dynamic characteristics
quantitative analysis
escape
topography
thermodynamic properties
potential energy
glass
kinetics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Archetypal energy landscapes : Dynamical diagnosis. / Despa, Florin; Wales, David J.; Berry, R. Stephen.

In: Journal of Chemical Physics, Vol. 122, No. 2, 024103, 2005.

Research output: Contribution to journalArticle

Despa, Florin ; Wales, David J. ; Berry, R. Stephen. / Archetypal energy landscapes : Dynamical diagnosis. In: Journal of Chemical Physics. 2005 ; Vol. 122, No. 2.
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