Properties of kinetic transition networks for atomic clusters and glassy solids

Literature Information

Publication Date 2017-09-07
DOI 10.1039/C7CP03346J
Impact Factor 3.676
Authors

John W. R. Morgan, Dhagash Mehta, David J. Wales


View Original

Abstract

A database of minima and transition states corresponds to a network where the minima represent nodes and the transition states correspond to edges between the pairs of minima they connect via steepest-descent paths. Here we construct networks for small clusters bound by the Morse potential for a selection of physically relevant parameters, in two and three dimensions. The properties of these unweighted and undirected networks are analysed to examine two features: whether they are small-world, where the shortest path between nodes involves only a small number or edges; and whether they are scale-free, having a degree distribution that follows a power law. Small-world character is present, but statistical tests show that a power law is not a good fit, so the networks are not scale-free. These results for clusters are compared with the corresponding properties for the molecular and atomic structural glass formers ortho-terphenyl and binary Lennard-Jones. These glassy systems do not show small-world properties, suggesting that such behaviour is linked to the structure-seeking landscapes of the Morse clusters.

Related Literature

The electronic structure of Ag1−xSn1+xSe2 (x = 0.0, 0.1, 0.2, 0.25 and 1.0)

Takanori Wakita, Eugenio Paris, Kaya Kobayashi, Kensei Terashima, Teppei Ueno, Federica Bondino, Luca Olivi, Jun Akimitsu, Yuji Muraoka, Takayoshi Yokoya, Naurang L. Saini

2017-09-22 Paper

DOI: 10.1039/C7CP05369J

SO3 formation from the X-ray photolysis of SO2 astrophysical ice analogues: FTIR spectroscopy and thermodynamic investigations

Víctor de Souza Bonfim, Roberto Barbosa de Castilho, Leonardo Baptista

2017-09-19 Paper

DOI: 10.1039/C7CP03679E

Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexes

Peifeng Su, Yong Xia, Zhijun Yang, Carl O. Trindle, Joseph L. Knee

2017-07-06 Perspective

DOI: 10.1039/C7CP03917D

A study on the electronic and interfacial structures of monolayer ReS2–metal contacts

Guofeng Yang, Rui Sun, Pengfei Yan, Yanan Lu, Junjun Xue, Guoqing Chen

2017-09-14 Paper

DOI: 10.1039/C7CP05386J

Covalent-reaction-induced interfacial assembly to transform doxorubicin into nanophotomedicine with highly enhanced anticancer efficiency

Jinbo Fei, Ganglong Cui, Xiangyang Liu, Weihai Fang

2017-05-24 Paper

DOI: 10.1039/C7CP02543B

Formation of titanium dioxide core–shell microcapsules through a binary-phase spray technique

Jonatan Bergek, Björn Elgh, Anders E. C. Palmqvist, Lars Nordstierna

2017-07-31 Paper

DOI: 10.1039/C7CP02571H

Acceleration of diffusion in ethylammonium nitrate ionic liquid confined between parallel glass plates

Oleg I. Gnezdilov, Nicklas Hjalmarsson, Oleg N. Antzutkin, István Furó

2017-09-07 Communication

DOI: 10.1039/C7CP01772C

You might also like

Compound Q&A

What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?

3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...

771573-36-53-Fluoro-2-methylben...
Compound Q&A

Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?

Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...

1207175-03-8Tert-butyl 2-(oxetan...
Compound Q&A

What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?

Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...

214760-18-64-Acetyl-2-fluoroben...
Compound Q&A

How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?

2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...

15679-12-62-Ethyl-4-methyl-1,3...
Compound Q&A

How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?

This compound should be stored in a cool, dry place away from direct sunlight an...

1227780-71-35',5''''-([2,2'-Bith...
Compound Q&A

What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?

L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...

52315-92-1L-LYSINE ACETATE SAL...
Compound Q&A

Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?

6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...

259793-96-96-Fluoro-3-hydroxy-2...
Compound Q&A

What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?

1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...

7189-69-71,1'-Sulfonylbis(1H-...
Compound Q&A

What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?

4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...

289483-82-54-methyl-7-nitro-1H-...
Compound Q&A

How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?

Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...

97753-82-75-Bromo-3-indolyl-be...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.