Abstract
A new molecular simulation method is proposed to solve the governing equations for a multicomponent, isothermal stirred-tank adsorber under equilibrium controlled conditions. The technique is formulated in the Gibbs ensemble, but is more appropriately viewed as a hybrid of a molecular simulation and continuum modeling. For the general case of an arbitrary multicomponent mixture, the total number of molecules of each species is allowed to fluctuate so that the ensemble average satisfies the macroscopic material balances to the adsorber. It is shown that if an analytical equation of state for the fluid phase is known, the simulation procedure can be considerably simplified and acquires many characteristics of a Monte Carlo simulation conducted in the grand canonical ensemble. The technique is thoroughly validated and its usefulness is demonstrated through application to a gas separation problem encompassing the major steps of practical value to batch adsorption processes.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
