Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes-Reference-Cited by-同舟云学术

Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes

Published:2004-12-31 Issue:3 Volume:109 Page:493-499
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Nielson Kevin D.¹,van Duin Adri C. T.¹,Oxgaard Jonas¹,Deng Wei-Qiao¹,Goddard William A.¹

Affiliation:

1. Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, California 91125

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp046244d

Reference40 articles.

1. Unified Approach for Molecular Dynamics and Density-Functional Theory

2. Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study

3. From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics

4. Direct Dynamics Studies of CO-Assisted Carbon Nanotube Growth

5. Molecular dynamics study of shock-induced chemistry in small condensed-phase hydrocarbons

Cited by 396 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review;Progress in Materials Science;2024-12

2. Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases;The Journal of Physical Chemistry A;2024-09-10

3. Enhancing Graphene Growth in Carbon Ultrathin Films by Tuning the Ion Kinetic Energy During Film Deposition onto a Catalyst Sublayer;The Journal of Physical Chemistry C;2024-09-03

4. Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations;ACS Applied Materials & Interfaces;2024-08-29

5. Catalytic effect of metal alloy sublayers on graphene formation in thermally annealed amorphous carbon ultrathin films;Applied Surface Science;2024-07