NUS CHEMICAL & BIOMOLECULAR Engineering


	SAEYS, Mark
	Assistant Professor
	PhD, Ghent University, 2002 M. Eng, Ghent University, 1998 B.Eng, Ghent University, 1995
	Contact information Blk E2, 5 Engineering Drive 2, #02-03, Singapore 117576 Tel: (65) 6516 5826 Fax: (65) 6779 1936 Email: chesm@nus.edu.sg

RESEARCH

Reaction Engineering
Construction of Fundamental Kinetic Models from First Principles

In the chemical industry innovation is driven by a constant strive for higher yields and higher selectivity of existing processes and a faster development of new processes and products. The goal to develop green processes that minimize energy utilization and waste stream production will further increase the need to develop new technologies and design new materials. Computer simulation is a critical instrument to achieve these goals and hence accurate models are required, applicable over a wide range of process conditions. Models for industrial chemical processes are based on mathematical reactor models that account for both the chemical reactions and the physical transport phenomena which occur on the industrial scale. The most advanced reactor models use Computational Fluid Dynamics to calculate 3D concentration, temperature and pressure fields. For an accurate description of the chemical reactions over a wide range of conditions a fundamental kinetic model, i.e. based on elementary reactions, is required.

SELECTED PUBLICATIONS

Mark Saeys, Marie-Françoise Reyniers, Guy B. Marin, V. Van Speybroeck, M. Waroquier, "Ab initio group contribution method for activation energies for b-scission and radical addition reactions", AIChE J, in press

Mark Saeys, Marie-Françoise Reyniers, Matthew Neurock and Guy B. Marin,"Density Functional study of Benzene (de)hydrogenation on Pt(111): Addition and Removal of the first two H-atoms", J. Phys. Chem. B 107(16), 3844-3855 (2003).

Mark Saeys, Marie-Françoise Reyniers, Matthew Neurock and Guy B. Marin, "Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(111): Origin of the C-H stretch red shift", Surf. Sci. 513 (2), 315 (2002).

Mark Saeys, Marie-Françoise Reyniers, Matthew Neurock and Guy B. Marin, "Density Functional study of Benzene adsorption on Pt(111)", J. Phys. Chem. B, 106 (30), 7489 (2002).