Graphene mechanics: I. Efficient first principles based Morse potential

Literature Information

Publication Date 2014-04-15
DOI 10.1039/C3CP55340J
Impact Factor 3.676
Authors

Bogdan I. Costescu, Ilona B. Baldus


View Original

Abstract

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.

Related Literature

Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes

José I. Martínez, Alex Laikhtman, Hoi Ri Moon, Alla Zak, Julio A. Alonso

2018-04-13 Paper

DOI: 10.1039/C8CP01437J

Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study

M. Sarwar, J. Armstrong, A. P. E. York, I. Hitchcock

2018-03-29 Paper

DOI: 10.1039/C8CP01022F

Electron-density distributions in selected ferrocenyl-pyrazolyl late transition-metal complexes

M. A. Peck, G. R. Hearne, C. Obuah, J. Darkwa

2018-03-27 Paper

DOI: 10.1039/C8CP01135D

Inside front cover

Cover

DOI: 10.1039/C8CP91745K

Unifying theoretical framework for deciphering the oxygen reduction reaction on platinum

Michael Eikerling

2018-04-05 Paper

DOI: 10.1039/C8CP01315B

Electron-stimulated reactions in nanoscale water films adsorbed on α-Al2O3(0001)

Nikolay G. Petrik, Greg A. Kimmel

2018-04-11 Paper

DOI: 10.1039/C8CP01284A

Exotic species with explicit noble metal–noble gas–noble metal linkages

Norberto Moreno, Albeiro Restrepo, C. Z. Hadad

2018-01-18 Paper

DOI: 10.1039/C7CP08085A

Direct observation of stepwise intermolecular proton and hydrogen transfer between alcohols and the triplet state of 4-nitro-1-naphthol

Fengjin Zhang, Di Zhang, Yong Du, Peipei Jin, Yanying Zhao, Xuming Zheng, Jiadan Xue

2018-04-17 Paper

DOI: 10.1039/C8CP00484F

Quantum anomalous/valley Hall effect and tunable quantum state in hydrogenated arsenene decorated with a transition metal

Jian-Zhou Zhao, Cui-E Hu, Xiang-Rong Chen, Xiao-Lin Zhou

2018-04-23 Paper

DOI: 10.1039/C8CP00005K

Pronounced exciton and coherent phonon dynamics in BiI3

Mirko Scholz, Kawon Oum, Thomas Lenzer

2017-12-20 Paper

DOI: 10.1039/C7CP07729G

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.