Tags: molecular dynamics (MD)

More tags

Description

Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.

Papers (1-3 of 3)

  1. Parsimonious Neural Networks Learn Classical Mechanics and Can Teach It

    Papers | 15 May 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan

    We combine neural networks with genetic algorithms to find parsimonious models that describe the time evolution of a point particle subjected to an external potential. The genetic algorithm is designed to find the simplest, most interpretable network compatible with the training data. The...

  2. PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers

    Papers | 23 Mar 2017 | Contributor(s):: Alejandro Strachan, Saaketh Desai

    PREPRINTDevelopment of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo (KMC) and molecular dynamics (MD) techniques to...

  3. Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"

    Papers | 27 Mar 2015 | Contributor(s):: Alejandro Strachan, Jonathan Mark Dunn

    In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....