Properties of kinetic transition networks for atomic clusters and glassy solids
文献情報
John W. R. Morgan, Dhagash Mehta, David J. Wales
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.
おすすめジャーナル
関連文献
A novel combined chemical kinetic and trapping method for probing the relationships between chemical reactivity and interfacial H2O, Br− and H+ ion molarities in CTAB/C12E6 mixed micelles
Laurence S. Romsted, Yongliang Zhang, Xiang Gao, Qing Gu, Changyao Liu
DOI: 10.1039/C7CP03413J
Self-assembly of diphenylalanine with preclick components as capping groups
Andrea Gemma, Gema Ballano, Juan Torras, Ana I. Jiménez, Carlos Cativiela
DOI: 10.1039/C7CP03792A
Ionic effects on the proton transfer mechanism in aqueous solutions
Joonyoung F. Joung, Sangin Kim, Sungnam Park
DOI: 10.1039/C7CP04392A
Two coexisting liquid phases in switchable ionic liquids
Juan Yao, David B. Lao, Xiao Sui, Yufan Zhou, Satish K. Nune, Xiang Ma, Tyler P. Troy, Musa Ahmed, Zihua Zhu, David J. Heldebrant, Xiao-Ying Yu
DOI: 10.1039/C7CP03754F
Temperature dependence of the conversion efficiency of photochromic perylene bisimide dithienylcyclopentene triads embedded in a polymer
Johann Thurn, Johannes Maier, Martti Pärs, Katja Gräf, Mukundan Thelakkat, Jürgen Köhler
DOI: 10.1039/C7CP03634E
Combined use of EPR and 23Na MAS NMR spectroscopy for assessing the properties of the mixed cobalt–nickel–manganese layers of P3-NayCo1−2xNixMnxO2
M. Kalapsazova, S. Ivanova, R. Kukeva, S. Simova, S. Wegner, E. Zhecheva, R. Stoyanova
DOI: 10.1039/C7CP04849A
A lipophilic ionic liquid based on formamidinium cations and TFSI: the electric response and the effect of CO2 on the conductivity mechanism
Federico Bertasi, Guinevere A. Giffin, Keti Vezzù, Yaser Abu-Lebdeh, Michel Armand
DOI: 10.1039/C7CP02304A
Developing an efficient NiCo2S4 cocatalyst for improving the visible light H2 evolution performance of CdS nanoparticles
Junwen Peng, Junli Xu, Zhaoyu Wang, Zhengxin Ding, Sibo Wang
DOI: 10.1039/C7CP05147F
Self-assembled bundled TiO2 nanowire arrays encapsulated with indium tin oxide for broadband absorption in plasmonic photocatalysis
Xingce Fan, Zhengwei Luo, Xiangyu Hou, Xiaozhi Yang, Teng Qiu, Paul K. Chu
DOI: 10.1039/C7CP04196A
こちらもおすすめ
間溴苯甲酰腈の市場動向や研究トレンドはどうですか?
間 brom 苯甲酰腈は、合成化学や薬物化学において重要な Intermediate として使用されています。市場動向としては、その合成性と機能性により、研究開...
Methyl 2-amino-5-(trifluoromethyl)benzoateに適用される法規ガイドラインは何ですか?
CAS番号117324-58-0の塩酸メチル2アミノ-5-トリフルオロメチルベンゼートは、GHS分類により腐食性物質と判定されます。REACH規則では、製造、販...
3-ブロモ-1,3,4,5-四水化-2H-1-ベンザアゼピン-2-オンは安全ですか?
毒性があるため、適切な安全対策が必須です。皮膚や粘膜への刺激性が強く、吸入や誤飲により健康被害を引き起こす可能性があります。取扱時にはガスマスクや手袋、眼鏡を使...
三氟甲基ピリジン-2-甲アミン塩酸塩は安全ですか?
三氟甲基ピリジン-2-甲アミン塩酸塩は安全性に注意が必要です。毒性は低レベルですが、直接的接触や吸入は避けるべきです。適切な手袋や防塵マスクを着用し、密閉された...
1-エチル-4-(4-硝基フェニル)ピペリジンは安全ですか?
1-エチル-4-(4-硝基フェニル)ピペリジンは有毒であり、取扱には注意が必要です。保管や作業中に手袋を着用し、目や皮膚に接触しないように注意する必要があります...
1,1-ジメトキシプロパン-2-オンは安全ですか?
1,1-ジメトキシプロパン-2-オンは一般的に低毒性ですが、皮膚や目への刺激性があるため、取扱いには注意が必要です。蒸気や液体の吸入には有害な可能性があり、適切...
コバルト(II) 3,3'-{[(1S,2S)-1,2-ジメチルフENCYCLICALE-1,2-エチエンジイル]ビス[ニトロリルメチルイリデン]}ビス[4-オキソ-2-ペンテン-2-olate]について「に適用される法規ガイドラインは何ですか?
この化合物はCAS番号259259-80-8に対応しています。GHS分類では、毒性、燃焼性、反応性、炎症性を考慮に入れ、適切な危険性分類が行われます。REACH...
「カーバミル酸, N-[8-[[2-[[2-(2,6-ジオキソ-3-ピペリジニル)-2,3-ジオキソ-1,3-ジヒドロ-1H-イソイソインドール-4-イルオキシ]アセチル]アミノ]オクチル]-1,1-ジメチレチルエステル」はどのように保存すればよいですか?
この化合物は、冷却庫で-20℃の温度、乾燥した容器に保管し、直日光から保護する必要があります。湿度の高い環境や高温は避けてください。
掲載誌
Physical Chemistry Chemical Physics

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.










![(1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure (1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure](https://static.chemtradehub.com/structs/817/81720-07-2-4ffd.webp)
![(1R,3S,5R)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carboxylic acid structure (1R,3S,5R)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carboxylic acid structure](https://static.chemtradehub.com/structs/197/197142-34-0-6a44.webp)


![(3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure (3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/500/500789-04-8-20dd.webp)