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.
|Number of pages||6|
|Journal||Computer Aided Chemical Engineering|
|Publication status||Published - 1 Dec 2003|
|Event||13th European Symposium on Computer Aided Process Engineering (ESCAPE-13) - LAPPEENRANTA, Finland|
Duration: 1 Jun 2003 → 4 Jun 2003