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The Role of Three-Body Interactions on the Equilibrium and Non-Equilibrium Properties of Fluids from Molecular Simulation

Marcelli, Gianluca (2001) The Role of Three-Body Interactions on the Equilibrium and Non-Equilibrium Properties of Fluids from Molecular Simulation. Doctor of Philosophy (PhD) thesis, Swinburne University of Technology.

Abstract

The aim of this work is to use molecular simulation to investigate the role of

phenomena: phase equilibria and shear flow. In particular we studied the

for an argon-krypton mixture, utilizing the technique called Monte Carlo Gibbs

energy with the strain rate in planar Couette flow, using a non-equilibrium

The results we present in this work demonstrate that three-body interactions

is demonstrated by the good agreement between our simulation results and the

The good results for vapour-liquid coexisting phases encourage performing

prediction of quantities like critical temperature and density, in particular of

We have demonstrated that use of accurate two- and three-body potentials for

expected strain rate dependencies of the pressure, energy and shear viscosity.

apparent analytic g&2 dependence, in contrast to the predicted g&3/ 2 dependence

argon gives excellent agreement (within 1%) with the known experimental data.

achieved with NEMD simulations. This encourages performing simulations with

accurate potentials for transport properties.

Item Type: Thesis (Doctor of Philosophy (PhD))
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Divisions: Faculties > Sciences > School of Engineering and Digital Arts
Faculties > Sciences > School of Engineering and Digital Arts > Instrumentation, Control and Embedded Systems
Depositing User: Gianluca Marcelli
Date Deposited: 11 Nov 2015 11:24 UTC
Last Modified: 27 Jan 2020 04:07 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51538 (The current URI for this page, for reference purposes)
Marcelli, Gianluca: https://orcid.org/0000-0002-7475-7327
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