Maintaining a strong activity in the area of numerical modeling

Still resonating the original interests of the “founding fathers” of the department, we continue up to date a strong activity in the area of numerical modeling, both at the process level, as well as on the mass transfer and reaction level. In recent years, this work also expanded into the area of data-analysis (QSAR, data fitting) and fundamental thermodynamic relationships for adsorption.

Our modeling work is supported by a vast range of modeling and simulation tools, including commercial packages such as Ansys, Athena, Aspen, as well as a large library of in-house developed simulation software (mainly in Fortran and Matlab). Most of the calculations are carried out on the high performance computational node cluster of the group.

The main applications of the modeling activity of the group is situated in the numerical modelling of dynamic phenomena (diffusion, adsorption and reaction), and the structure-transport relationships in ordered and disordered mesoporous structures (particle packings and monolithic structures), with an emphasis on liquid  chromatography columns.

Selected reading:

  • Desmet, G., Broeckhoven, K., De Smet, J., Deridder, S., Baron, G.V., Gzil, P.,2008,Errors Involved in the Existing B-term Expressions for the Longitudinal Diffusion in Fully Porous Chromatographic Media. Part I: Computational Data in Ordered Pillar Arrays and Effective Medium Theory,Journal of Chromatography A,1188,171-188
  • Deridder, S., Desmet, G.,2011,New insights in the velocity dependency of the external mass transfer coefficient in 2D and 3D porous media for liquid chromatography,Journal of Chromatography A,1227,194
  • Remy, Tom; Baron, Gino V.; Denayer, Joeri F. M., LANGMUIR, 27 (21), 13064-13071, Modeling the Effect of Structural Changes during Dynamic Separation Processes on MOFs, 2011.
  • Duerinck, T.; Leflaive, P.; Arik, I. C.; Pirngruber, G.; Meynen, V.; Cool, P.; Martens, J. A.; Baron, G. V.; Faraj, A.; Denayer, Experimental and statistical modeling study of low coverage gas adsorption of light alkanes on meso-microporous silica, J. F. M., Chemical Engineering Journal, 179 (), 52-62, 2012.
  • Danilov, Valery A.; Denayer, Joeri F. M., A modified tank in series model for cogeneration of hydroxylamine and electricity in the nitric oxide/hydrogen fuel cell, International Journal of Hydrogen Energy, 37(12), 9863-9872, 2012.

Involved staff: Joeri, Ken, Gert, Sander