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ABSTRACT
At the present time, it is still difficult to understand the functioning of materials at the atomic scale from an experimental viewpoint. However, the considerable progress in the performances of calculation tools has allowed for the simulation of these issues and therefore of their study. In order to perform these simulations at the atomic scale in materials, researchers use two methods: molecular dynamics and Monte-Carlo methods. The aim of this article is to present the simulation technique so-called molecular dynamics. It starts by presenting the basics of this method and its key points. Three examples of original applications then provided. To conclude, some ideas and future prospects for molecular dynamics are explained.
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INTRODUCTION
The aim of this dossier is to present an atomic-scale simulation technique known as molecular dynamics. Developed in the 1950s, this method is increasingly used, particularly in the field of materials. After a brief presentation of the technique and its key points, three examples are given, chosen above all for their originality. The first deals with the modeling of irradiation damage in structural materials, while the other two propose solutions to the main problem of molecular dynamics: very short simulated time. The first involves coupling molecular dynamics with another method called kinetic Monte Carlo. The other solution, presented here, involves "coarse-grained" molecular dynamics. Finally, in the last part of this dossier, possible perspectives and improvements to the method are described, together with a description of the main molecular dynamics software used by the scientific community.
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Molecular dynamics applied to materials
Introduction
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Software tools
Given the power of computational tools and the simplicity of (often open-source) molecular dynamics software, it's relatively easy for any engineer or researcher with a little time on their hands to "get started": documentation is often very well written and includes tutorials or examples that are relatively easy to implement. Below is a list of the main distributions available. However, it is far more effective to start...
Molecular Dynamics Distributions
AMBER (Assisted Model Building and Energy Refinement) http://ambermd.org/ Univ. California. Version 10 (April 2008). Paying under license (Rech./Educ. $400 – Enterprise: $25,000). Dedicated to organic molecules.
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