A novel application of kinetic Monte Carlo method in the description of N<inf>2</inf> vapour-liquid equilibria and adsorption
MetadataShow full item record
We present a novel application of kinetic Monte Carlo (k. MC) to describe vapour-liquid equilibria (VLE), vapour-solid equilibria (VSE) and adsorption of nitrogen on a flat graphite surface and in graphitic slit pores. This method is applied, for the first time, to molecules having Lennard-Jones sites and fixed partial charges. For the bulk phase equilibria, we have found that all the thermodynamic properties agree well with experimental data and pre-existing simulations over a wide range of temperatures. A major advantage of the k. MC method is its excellent performance under conditions where the Gibbs ensemble simulation fails to achieve convergence, especially in dense phases. Moreover, the calculation of the chemical potential is incorporated in the scheme, which avoids the need for tedious additional procedures, such as the Widom method, required in conventional methods, which add significant computational overheads. For adsorption on a graphite surface, the k. MC results are superior to those from a conventional GCMC simulation under conditions where dense phases exist; this is attributed to efficient sampling of the k. MC scheme. © 2012 Elsevier Ltd.
Showing items related by title, author, creator and subject.
A new and effective Bin-Monte Carlo scheme to study vapour-liquid equilibria and vapour-solid equilibriaFan, Chunyan; Do, D.; Nicholson, D. (2012)A new scheme for Monte Carlo simulation, Bin-CMC, that was introduced recently by Fan et al. (C. Fan, D.D. Do, D. Nicholson, J. Phys. Chem. B, 115 (2011) 10509-10517), is applied to study: (1) vapour-liquid equilibria and ...
A new approach for predicting equilibrium ratios of hydrocarbon heavy fractions: Focus on the effect of mixture compositionVatandoost, A.; Khorsand Movaghar, M.; Mousavi Dehghani, Seyed Ali (2016)© 2015 Elsevier B.V. This article introduces a new correlation for estimating equilibrium ratios (K-values) of heavy fractions which have great effects on accuracy and speed of phase equilibria calculations. The proposed ...
Alef, K.; Iglauer, Stefan; Barifcani, Ahmed (2019)Monoethylene glycol (MEG), a common chemical used for the inhibition of gas hydrate formation may undergo degradation in the regeneration/reclamation process. Limited research exists on the effect of degradation of MEG ...