Grand Canonical Monte Carlo Method for Gas Adsorption and Separation
The present review study gives an introduction to the Grand Canonical Monte Carlo technique as a tool to investigate gas adsorption and separation from a given framework structure. After a general description of the method and an analysis on some crucial details of the simulations a series of representative studies from the literature are presented together with their conclusions.
Keywords: CARBON DIOXIDE; COF; GAS ADSORPTION; GAS SEPARATION; GCMC; GRAND CANONICAL MONTE CARLO; GRAVIMETRIC UPTAKE; HYDROGEN; MOF; NANOTUBES; VOLUMETRIC UPTAKE
Document Type: Review Article
Publication date: 01 February 2009
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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