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Atomistic Prediction of Nanomaterials: Introduction to Molecular Dynamics Simulation and a Case Study of Graphene Wettability.

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2 Author(s)
Lau, D. ; Dept. of Civil & Environ. Eng., Massachusetts Inst. of Technol., Cambridge, MA, USA ; Lam, R.H.W.

This article discusses about case study of molecular dynamics (MD) simulation to predict the free energy of a graphene-water system based on the nanoscale perspective.This work can also be considered as a demonstration on the applications of MD in nanomaterials and nanostructure research.

Published in:

Nanotechnology Magazine, IEEE  (Volume:6 ,  Issue: 1 )