BibTex format
@phdthesis{Smith:2013,
author = {Smith, ER},
title = {ON THE COUPLING OF MOLECULAR DYNAMICS TO CONTINUUM COMPUTATIONAL FLUID DYNAMICS},
year = {2013}
}
Publications
Citation
RIS format (EndNote, RefMan)
TY - THES
AB - Molecular dynamics (MD) is a discrete modelling technique that is used to capture the nano-scale motion of molecules. MD can be used to accurately simulate a range of physical problemswhere the continuum assumption breaks down. Examples include surface interaction, complexmolecules, local phase changes, shock waves or the contact line between fluids. However, beyondvery small systems and timescales (μm and msec), MD is prohibitively expensive. Continuumcomputational fluid dynamics (CFD), on the other hand, is easily capable of simulating scales ofengineering interest, (m and s). However, CFD is unable to capture micro-scale effects vital formany modern engineering fields, such as nanofluidics, tribology, nano-electronics and integratedcircuit development. This work details the development of a set of techniques that combine theadvantages of both continuum and molecular modelling methodologies, allowing the study ofcases beyond the range of either technique alone.The present work is split into both computational and theoretical developments. The com-putational aspect involves the development of a new high-performance MD code, as well as acoupler (CPL) library to link it to a continuum solver. The MD code is fully verified, has similarperformance to existing MD software and allows simulation of a wide range of cases. The CPLlibrary is a robust, flexible and language independent API and the source code has been madefreely available under the GNU GPL v3 license. Both MD and CPL codes are developed to allowvery large scale simulation on high performance computing (HPC) facilities.The theoretical aspect includes the development of a rigorous mathematical framework andits application to develop novel coupling methodologies. The mathematical framework allowsa discrete molecular system to be expressed in terms of the control volume (CV) formulationfrom continuum fluid dynamics. A discrete form of Reynolds’ transport theorem is thus obtainedallowing both molecular an
AU - Smith,ER
PY - 2013///
TI - ON THE COUPLING OF MOLECULAR DYNAMICS TO CONTINUUM COMPUTATIONAL FLUID DYNAMICS
ER -