ReboMD: Tool Information Page
Each tool on nanoHUB has an information page that provides a description of the tool, related resources, and credits. For example, this page describes the Quantum Dot Lab: http://www.nanohub.org/tools/qdot
As a first step toward building that page for your tool, edit this page and fill in the sections below.
Who should be credited with contributing this tool? Who worked on it? Please list all of the authors for this work, in order of importance from top to bottom:
|Contributor Name||nanoHUB login or other contact information|
|Seong Jun Heo||UF|
|Susan B. Sinnott||UF|
NOTE: You can supply more details about the contributions these people made and other acknowledgements in the Credits section below.
At a Glance
This is a one-line description of your tool:
This is a moelcular dynamics simulation code using Reactive Empirical Bond Order (REBO) potential
Fill in a longer description (few paragraphs) about your tool here:
In classical MD simulation, Newton's equations of motion are integrated numerically. The REBO-MD code uses a third order Nordsieck predictor corrector algorism. Short range interaction forces are calculated using the reactive empirical bond order (REBO) potential. Unlike molecular mechanics models, this potential can predict new bond formation and bond breaking. Therefore it is very suitable for simulation of polyatomic ion deposition and surface modification. It has been successfully used to obtain insight into various processes such as molecular-surface collisions, cluster-surface impacts, and the chemical vapor deposition of diamond. Long-range van der Waals interactions are also included through a Lennard-Jones potential that is active only at a distances greater than the covalent bond length.
Are there any related seminars, tutorials, homework assignments, or other items on nanoHUB? Any other books or references that help explain the theory? If so, list them here:
Is your tool built on top of some other well-known simulator or engine? If so, then credit that simulator here:
Was this work funded by a grant? Give thanks here:
This work was funded by the Society of Deep Pockets (SDP) and the Network for Huge Projects (NHP).
How would you like people to cite this work? Here's a suggestion:
If you are using the tool for any publication, we request that you cite:
- D.W. Brenner, O.A. Shendervova, J.A. Harrison, S.J. Stuart, B. Ni and S.B. Sinnott, Journal of Physics-Condensed Matter 14(4), 783 (2002)
- I.K. Jang and S.B. Sinnott, Journal of Physical Chemistry B 108(49), 18993 (2004)
- K.H. Lee and S.B. Sinnott, Nano Letters 5(4), 793 (2005)
- Simulations were performed by ReboMD on http://nanohub.org