Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles

Handle URI:
http://hdl.handle.net/10754/273072
Title:
Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles
Authors:
Du, Shouhong
Abstract:
This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.
Advisors:
Sun, Shuyu ( 0000-0002-3078-864X )
Committee Member:
Lai, Zhiping ( 0000-0001-9555-6009 ) ; Wu, Ying ( 0000-0002-7919-1107 )
KAUST Department:
Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
Program:
Applied Mathematics and Computational Science
Issue Date:
May-2012
Type:
Thesis
Appears in Collections:
Applied Mathematics and Computational Science Program; Theses; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.advisorSun, Shuyuen
dc.contributor.authorDu, Shouhongen
dc.date.accessioned2013-03-16T07:13:45Z-
dc.date.available2013-03-16T07:13:45Z-
dc.date.issued2012-05en
dc.identifier.urihttp://hdl.handle.net/10754/273072en
dc.description.abstractThis thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.en
dc.language.isoenen
dc.subjectMolcular Simulationen
dc.subjectGibbs-NPT ensembleen
dc.subjectMonte Carloen
dc.subjectError analysisen
dc.subjectisobaric-isothermal ensembleen
dc.titleMonte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensemblesen
dc.typeThesisen
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Divisionen
thesis.degree.grantorKing Abdullah University of Science and Technologyen_GB
dc.contributor.committeememberLai, Zhipingen
dc.contributor.committeememberWu, Yingen
thesis.degree.disciplineApplied Mathematics and Computational Scienceen
thesis.degree.nameMaster of Scienceen
dc.person.id113234en
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