Kinetic Monte Carlo simulation of mixtures: phase equilibria

Tan, Shiliang Johnathan (2015). Kinetic Monte Carlo simulation of mixtures: phase equilibria MPhil Thesis, School of Chemical Engineering, The University of Queensland. doi:10.14264/uql.2015.1028

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Author Tan, Shiliang Johnathan
Thesis Title Kinetic Monte Carlo simulation of mixtures: phase equilibria
School, Centre or Institute School of Chemical Engineering
Institution The University of Queensland
DOI 10.14264/uql.2015.1028
Publication date 2015-11-06
Thesis type MPhil Thesis
Supervisor Duong Do
David Nicholson
Total pages 56
Total colour pages 10
Total black and white pages 46
Language eng
Subjects 0307 Theoretical and Computational Chemistry
0904 Chemical Engineering
0306 Physical Chemistry (incl. Structural)
Formatted abstract
This thesis deals with a development of a number of novel schemes based on kinetic Monte Carlo (kMC) simulation. The advantages of kMC, as compared to the conventional Monte Carlo are: (1) the determination of chemical potential (a fundamental thermodynamic variable) with the kMC scheme is more accurate than the Widom method used in the conventional (Metropolis) Monte Carlo, and (2) the kMC algorithm is rejection-free, making its implementation simpler. The aim of this MPhil research is to extend the kMC method to other ensembles including: NPT (isothermal-isobaric systems), μVT (constant chemical potential, volume and temperature) also known as grand canonical (GC), and to the phase-coexistence of bulk fluids (Gibbs ensemble), which are of significant interest in chemical engineering. For the first time, a new scheme using NPT-kMC was developed to determine accurate chemical potentials for mixtures as these are used as input in the simulation of mixtures in open systems (GC-kMC). Consistency between the results obtained with NPT-kMC and GC-kMC had been achieved. Finally to address the phase equilibria of bulk fluid mixtures, Gibbs ensemble kMC was developed as a potential alternative to the Metropolis method Gibbs-MC, and once again the advantage of Gibbs-kMC is the accurate determination of chemical potential of the two existing phases, especially for systems having a dense liquid phase where the conventional MC fails.
Keyword Molecular Simulation
Kinetic Monte Carlo
Isobaric Isothermal ensemble
grand canonical
Gibbs canonical
Chemical potential

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Created: Wed, 28 Oct 2015, 00:46:04 EST by Shiliang Tan on behalf of Scholarly Communication and Digitisation Service