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 language | English (US) |
|---|---|
| Article number | 024103 |
| Journal | Journal of Chemical Physics |
| Volume | 122 |
| Issue number | 2 |
| DOIs | |
| State | Published - 2005 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Archetypal energy landscapes
T2 - Dynamical diagnosis
AU - Despa, Florin
AU - Wales, David J.
AU - Berry, R. Stephen
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=22944466918&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=22944466918&partnerID=8YFLogxK
U2 - 10.1063/1.1829633
DO - 10.1063/1.1829633
M3 - Article
AN - SCOPUS:22944466918
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 2
M1 - 024103
ER -