Title :
Atomistic Prediction of Nanomaterials: Introduction to Molecular Dynamics Simulation and a Case Study of Graphene Wettability.
Author :
Lau, Denvid ; Lam, Raymond H w
Author_Institution :
Dept. of Civil & Environ. Eng., Massachusetts Inst. of Technol., Cambridge, MA, USA
fDate :
3/1/2012 12:00:00 AM
Abstract :
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.
Keywords :
free energy; graphene; molecular dynamics method; nanostructured materials; water; C-H2O; free energy; graphene-water system; molecular dynamic simulation; nanomaterial applications; nanostructure research; Atomic layer deposition; Atomic measurements; Computational modeling; Force measurement; Nanomaterials; Numerical models;
Journal_Title :
Nanotechnology Magazine, IEEE
DOI :
10.1109/MNANO.2011.2181739
