A novel application of kinetic Monte Carlo method in the description of N2 vapour–liquid equilibria and adsorption

Fan, Chunyan; Do, D.D.; Nicholson, D.; Ustinov, E. A.

doi:10.1016/j.ces.2012.12.040

Cited by 20 publications

(12 citation statements)

References 27 publications

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“…When the threshold value is reached, the duration of the configuration would be so small its contribution to the time averaging process would be infinitesimally small; hence, the results are insensitive to the selection of this value. Further details can be found in ref [13].…”

Section: Overlapping Moleculesmentioning

confidence: 99%

Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

Fan

Nicholson

et al. 2013

Molecular Physics

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We present a method, based on kinetic Monte Carlo (kMC), to determine the chemical potential, Helmholtz free energy and entropy of a fluid within the course of a simulation. The procedure requires no recourse to auxiliary methods to determine the chemical potential, such as the implementation of a Widom scheme in Metropolis Monte Carlo simulations, as it is determined within the course of the simulation. The equation for chemical potential is proved, for the first time in the literature, to have a direct connection with the inverse Widom potential theory in using the real molecules, rather than the ghost molecules. We illustrate this new procedure by several examples, including: fluid argon and adsorption of argon as a non-uniform fluid on a graphite surface and in slit pores.

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Section: Overlapping Moleculesmentioning

confidence: 99%

Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

Fan

Nicholson

et al. 2013

Molecular Physics

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“…The Bin-MC scheme, recently introduced by Fan et al (2012), overcomes these difficulties by taking advantage of the grand canonical features built within a canonical ensemble, to provide effective sampling of both dense and rarefied regions. A second novel technique originating from this group Nguyen et al, 2012;Fan et al, 2013aFan et al, , 2013b, the kMC scheme, gives good results for phase equilibria and adsorption of pure components, because it offers a distinct advantage over other schemes in the direct determination of chemical potential. The statistical thermodynamic basis of the determination of the chemical potential in the kMC is established in our recent paper (Fan et al, 2013b).…”

Section: Introductionmentioning

confidence: 99%

“…The kinetic Monte Carlo (kMC) method has been used to study VLE and adsorption of single components, such as argon and nitrogen with great success Nguyen et al, 2012;Fan et al, 2013a).…”

Section: Introductionmentioning

confidence: 99%

Development of kinetic Monte Carlo and Bin-Monte Carlo schemes for simulation of mixtures – vapor–liquid equilibria & adsorption

Nguyen

Fan

Razak

et al. 2013

Chemical Engineering Science

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“…Furthermore, conventional MC requires the calculation of moves that are subsequently discarded, which further diminishes the efficiency of scanning of the energy space. [18] Recently, a canonical kinetic Monte Carlo (C-kMC) method has been developed as an alternative to conventional MC and has been shown to be successful in describing vapour-liquid equilibria (VLE) and vapour-solid equilibria (VSE) of simple gases [18,19] and their mixtures. [20] A unique feature of this method is the rejection-free movement of particles, which enables both efficient scanning of the energy space and the calculation of the chemical potential within the course of a single simulation and without resorting to time-consuming supplementary procedures such as Widom insertion.…”

Section: Introductionmentioning

confidence: 99%

Application of kinetic Monte Carlo method to the vapour–liquid equilibria of associating fluids and their mixtures

Nguyen

Tan

et al. 2015

Molecular Simulation

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Canonical kinetic Monte Carlo (C-kMC) simulations have been carried out to assess their feasibility and potential for calculating the vapour-liquid equilibria of various pure components with increasingly strong electrostatic interactions (carbon dioxide, methanol, ammonia and water) over a wide range of temperatures and for methanol/water mixtures at 298 K. The simulation results show that C-kMC is successful as a method for studying phase equilibria and thermodynamic properties. For all the examples investigated, the performance of the C-kMC method is at least as good as that of the conventional Monte Carlo (MC) methods and is efficient at low temperature where these fail. It also provides a route that is superior to the Widom method for the calculation of chemical potential. We recommend this method for this purpose and as an alternative to conventional MC for simulations of strongly associating fluids and at low temperatures.

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A novel application of kinetic Monte Carlo method in the description of N2 vapour–liquid equilibria and adsorption

Cited by 20 publications

References 27 publications

Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

Development of kinetic Monte Carlo and Bin-Monte Carlo schemes for simulation of mixtures – vapor–liquid equilibria & adsorption

Application of kinetic Monte Carlo method to the vapour–liquid equilibria of associating fluids and their mixtures

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