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

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)791-796
Number of pages6
JournalComputer Aided Chemical Engineering
Volume14
Issue numberC
DOIs
Publication statusPublished - 1 Dec 2003
Event13th European Symposium on Computer Aided Process Engineering (ESCAPE-13) - LAPPEENRANTA, Finland
Duration: 1 Jun 20034 Jun 2003

Fingerprint Dive into the research topics of 'Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber'. Together they form a unique fingerprint.

Cite this