The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube
Published 2015 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 36, Issue 21, Pages 1587-1596
Publisher
Wiley
Online
2015-06-20
DOI
10.1002/jcc.23970
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Some critical issues for a reliable molecular dynamics simulation of nano-machining
- (2014) D.D. Cui et al. COMPUTATIONAL MATERIALS SCIENCE
- Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
- (2013) Tao Liang et al. MATERIALS SCIENCE & ENGINEERING R-REPORTS
- Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases
- (2012) Benjamin D. Jensen et al. Journal of Chemical Theory and Computation
- Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation
- (2012) Yun Kyung Shin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential
- (2012) Anant D. Kulkarni et al. Journal of Physical Chemistry C
- Extended graphynes: simple scaling laws for stiffness, strength and fracture
- (2012) Steven W. Cranford et al. Nanoscale
- Chemomechanics control of tearing paths in graphene
- (2012) Xu Huang et al. PHYSICAL REVIEW B
- Mechanical properties of graphyne
- (2011) Steven W. Cranford et al. CARBON
- Ripping Graphene: Preferred Directions
- (2011) Kwanpyo Kim et al. NANO LETTERS
- Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
- (2011) H.M. Aktulga et al. PARALLEL COMPUTING
- Initial oxidation stages of hydrogen- and styrene-terminated Si(100) surfaces: A molecular dynamics study
- (2011) Bhavin N. Jariwala et al. SURFACE SCIENCE
- Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations
- (2010) Erik C. Neyts et al. ACS Nano
- Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
- (2010) Jonathan E. Mueller et al. Journal of Physical Chemistry C
- Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
- (2010) Jonathan E. Mueller et al. Journal of Physical Chemistry C
- Structural evolution during the reduction of chemically derived graphene oxide
- (2010) Akbar Bagri et al. Nature Chemistry
- ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperatures
- (2010) Norbert Lümmen PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Charge-optimized many-body potential for the hafnium/hafnium oxide system
- (2010) Tzu-Ray Shan et al. PHYSICAL REVIEW B
- Tearing Graphene Sheets From Adhesive Substrates Produces Tapered Nanoribbons
- (2010) Dipanjan Sen et al. Small
- Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations
- (2009) Luzheng Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Graphene to graphane: a theoretical study
- (2009) M Z S Flores et al. NANOTECHNOLOGY
- Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes
- (2008) Li Rui et al. Chinese Physics B
- Continuum interpretation of virial stress in molecular simulations
- (2008) Arun K. Subramaniyan et al. INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
- (2008) Kimberly Chenoweth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
- (2008) C. Lee et al. SCIENCE
- Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
- (2008) Rui Zhu et al. THEORETICAL CHEMISTRY ACCOUNTS
- Density functional calculations of response of single-walled armchair carbon nanotubes to axial tension
- (2007) Ali Ebrahimi et al. COMPUTATIONAL MATERIALS SCIENCE
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started