Molecular dynamics simulations of the nanometer-scale mechanical properties of compressed Buckminsterfullerene

Brenner, D. W.; Harrison, Jeffrey S.; White, C. T.; Colton, Richard J.

doi:10.1016/0040-6090(91)90425-w

Cited by 192 publications

(138 citation statements)

References 15 publications

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“…Since the Brenner potential does not include nonbonded interactions, these are incorporated by a separate potential. 58 A LennardJones potential is adopted for the nonbonded interactions, which corresponds to the graphene-graphene parameter set in Ref. 59.…”

Section: Finite Element Simulationsmentioning

confidence: 99%

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

2004

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A finite deformation continuum theory is derived from interatomic potentials for the analysis of the mechanics of carbon nanotubes. This nonlinear elastic theory is based on an extension of the Cauchy-Born rule called the exponential Cauchy-Born rule. The continuum object replacing the graphene sheet is a surface without thickness. The method systematically addresses both the characterization of the small strain elasticity of nanotubes and the simulation at large strains. Elastic moduli are explicitly expressed in terms of the functional form of the interatomic potential. The expression for the flexural stiffness of graphene sheets, which cannot be obtained from standard crystal elasticity, is derived. We also show that simulations with the continuum model combined with the finite element method agree very well with zero temperature atomistic calculations involving severe deformations.Peer ReviewedPostprint (published version

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Section: Finite Element Simulationsmentioning

confidence: 99%

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

2004

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“…[7,8] It has been used to model e.g. carbon nanotube growth [9] or reconstructed diamond growth [10] through chemical vapor deposition, nanotube fracture, [11] buckminsterfullerene dynamics, [12] etc. The first proposed version of the Brenner potential had some limitations that were later removed.…”

Section: Introductionmentioning

confidence: 99%

Interactive physically-based structural modeling of hydrocarbon systems

Bosson

Grudinin

Bouju

et al. 2012

Journal of Computational Physics

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Hydrocarbon systems have been intensively studied via numerical methods, including electronic structure computations, molecular dynamics and Monte Carlo simulations. Typically, these methods require an initial structural model (atomic positions and types, topology, etc.) that may be produced using scripts and/or modeling tools. For many systems, however, these building methods may be ineffective, as the user may have to specify the positions of numerous atoms while maintaining structural plausibility.In this paper, we present an interactive physically-based modeling tool to construct structural models of hydrocarbon systems. As the user edits the geometry of the system, atomic positions are also influenced by the Brenner potential, a well-known bond-order reactive potential. In order to be able to interactively edit systems containing numerous atoms, we introduce a new adaptive simulation algorithm, as well as a novel algorithm to incrementally update the forces and the total potential energy based on the list of updated is decoupled from the number of atoms in the system. We show that our approach may be used to effectively build realistic models of hydrocarbon structures that would be difficult or impossible to produce using other tools.

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“…The MD approach without MO method has also been quite successful in providing quantitative agreement with experimental energy and angular distributions of sputtered particles from a solid, 1 the high-energy particle bombardment of organic film adsorbed on a metal substrate, [2][3][4][5] and a polyethylene crystal. 6 Normal MD methods use the empirical potential functions [7][8][9][10][11] to solve the motion equations. On the other hand, we are able to obtain the solution of motion equations automatically by QMD method because the potential functions can be determined from the MO or DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Simulation of SIMS for monomer and dimer of lignin under the assumption of thermal decomposition using QMD method

Kato

Endo

Matsumoto

et al. 2008

Applied Surface Science

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The thermal decomposition of the monomer and dimer of lignin has been simulated by a quantum molecular dynamics (DMD) method. In the calculation, we controlled the total energy of the system using Nóse-Hoover thermostats in the total energy range of 0.69 ~ 0.95 eV, and the sampling position data with a time step of 0.5 fs were carried out up to 3000 (1.5 ps) or 5000 (2.5 ps) steps in ab initio and semiempirical MO methods, respectively. We obtained the thermally decomposed fragments with positive, neutral and negative charges from SCF MO calculation at each data of the last MD step, and simulated the fragment distribution of the monomer and dimer lignins from the last step in 30 ~ 40 runs. Simulated mass numbers of positively and negatively charged fragments for lignin monomer and dimer showed considerably good accordance with the experimental results in TOF-SIMS observed by Saito and co-workers.

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Molecular dynamics simulations of the nanometer-scale mechanical properties of compressed Buckminsterfullerene

Cited by 192 publications

References 15 publications

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

Interactive physically-based structural modeling of hydrocarbon systems

Simulation of SIMS for monomer and dimer of lignin under the assumption of thermal decomposition using QMD method

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