Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber

A new molecular simulation technique is developed to solve the perturbation equations for a multicomponent, isothermal stirred-tank adsorber under equilibrium controlled conditions. The method is a hybrid between the Gibbs ensemble and Grand Canonical Monte Carlo methods, coupled to macroscopic material balances. The bulk and adsorbed phases are simulated as two separate boxes, but the former is not actually modelled. To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.