Graphene mechanics: I. Efficient first principles based Morse potential
文献情報
Bogdan I. Costescu, Ilona B. Baldus
We present a computationally efficient pairwise potential for use in molecular dynamics simulations of large graphene or carbon nanotube systems, in particular, for those under mechanical deformation, and also for mixed systems including biomolecules. Based on the Morse potential, it is only slightly more complex and computationally expensive than a harmonic bond potential, allowing such large or mixed simulations to reach experimentally relevant time scales. By fitting to data obtained from quantum mechanics (QM) calculations to represent bond breaking in graphene patches, we obtain a dissociation energy of 805 kJ mol−1 which reflects the steepness of the QM potential up to the inflection point. A distinctive feature of our potential is its truncation at the inflection point, allowing a realistic treatment of ruptured C–C bonds without relying on a bond order model. The results obtained from equilibrium MD simulations using our potential compare favorably with results obtained from experiments and from similar simulations with more complex and computationally expensive potentials.
おすすめジャーナル

Faraday Discussions

Journal of Enzyme inhibition and Medicinal Chemistry

Advanced Engineering Materials

Foundations of Chemistry

Nature Reviews Drug Discovery

Angewandte Chemie International Edition

Environmental Toxicology and Pharmacology

Physical Chemistry Chemical Physics

Current Pharmaceutical Biotechnology

Journal of Medical Biochemistry
関連文献
A novel nonlinear nano-scale wear law for metallic brake pads
Sandeep P. Patil, Sri Harsha Chilakamarri, Bernd Markert
DOI: 10.1039/C8CP01061G
Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface
S. Liu, D. Baugh, K. Motobayashi, X. Zhao, S. Gawinkowski, L. Grill, M. Persson, T. Kumagai
DOI: 10.1039/C8CP00178B
General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond
Riley J. Hickman, Robert A. Lang, Tao Zeng
DOI: 10.1039/C8CP01394B
Phase behaviours of a cationic surfactant in deep eutectic solvents: from micelles to lyotropic liquid crystals
Qintang Li, Jiao Wang, Nana Lei, Minhao Yan, Xiao Chen
DOI: 10.1039/C8CP00001H
DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)
Xianming Cheng, Yane Zheng
DOI: 10.1039/C7CP08376A
Effect of GCAA stabilizing loops on three- and four-way intramolecular junctions
Carolyn E. Carr, Luis A. Marky
DOI: 10.1039/C7CP08329G
Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy
Tatsuhiko Ohto, Hirokazu Tada, Yuki Nagata
DOI: 10.1039/C8CP01351A
Surface modification effects on defect-related photoluminescence in colloidal CdS quantum dots
TaeGi Lee, Kunio Shimura, DaeGwi Kim
DOI: 10.1039/C7CP07812A
Nanoscale thermal diffusion during the laser interference ablation using femto-, pico-, and nanosecond pulses in silicon
Mindaugas Gedvilas, Simonas Indrišiūnas, Evaldas Stankevičius, Algirdas Selskis, Gediminas Račiukaitis
DOI: 10.1039/C7CP08458G
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
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.



![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)
![tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate structure tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate structure](https://static.chemtradehub.com/structs/916/916210-27-0-9f95.webp)