Dr. Tim Duerinck

Dr. Tim Duerinck
Office: 5G213
Telephone:02 629 3256
E-mail: Tim.Duerinck@vub.ac.be
Website: VUB Personal homepage
Function: Postdoctoral researcher

General introduction

I recently defended PhD thesis at the Department of Chemical Engineering (CHIS) of the Vrije Universiteit Brussel in the fields of high-throughput experimentation, adsorption and chemometrics (Principal Component Analysis (PCA), Partial Least Square regression (PLS). A variety of systems (zeolites, mesoporous silica, Metal-Organic-Frameworks (MOFs) …) is studied through experimental hydrocarbon adsorption and Quantitative Structure Activity/Property Relationship modeling. Current research deals with the shaping of Metal-Organic Frameworks for analytical gas chromatography applications.
In spring 2014, I shall move to Prof. K.S. Walton’s group at Georgia Institute of Technology (GeorgiaTech) as a postdoctoral fellow of the Belgian Americal Educational Foundation ( B.A.E.F.).

Besides research, I also assist the students in a number of practical exercises and participate in several initiatives to support new and future chemistry students. My involvement as secretary in the youth section of the Royal Flemish Chemical Society (Jong-KVCV) has resulted in the organisation of several lectures and workshops for chemistry students (Ba, Ma) and young researchers (PhD, post doc, …). On, March 1-2 2012, I was chair of the Chemistry Conference for Young Scientists (ChemCYS). I’m currently involved in the Network team of the European Young Chemistry Network (EYCN).


Structure-property relationships in porous materials

The study of structure-property relationships in the field of adsorption is task extensive effort of many manual and computational steps. Therefore a high-throughput setup was designed and extensively validated for both batch (Tecan Freedom Evoware) and breakthrough experimentation (ILS). Programmed pulse chromatographic experimentation was employed for the study of components in the gas phase. This was done for several systems: zeolites, mesoporous silica, mixed mico-mesoporous silica and metal-organic frameworks. Methodologies were developed using PCA, PLS linear, non-linear and bootstrap PLS to establish predictive models. Structural descriptors sets were designed to investigated the branching properties of linear and branched, physicochemical descriptors sets are used to investigate the influence of hetero atoms, unsaturated bonds… In all cases agreement between experimental and calculated adsorption properties for both internal and external validation sets.

Shape selective adsorption in metal-organic frameworks

Adsorption and separation properties of the UiO-66 Metal Organic Frameworks are studied by inverse gas chromatography and Monte Carlo simulations. Pulse chromatographic experimentation at zero coverage for a large number of hydrocarbons are performed on different UiO-66 structures. Remarkably high adsorption preference for cyclic compounds and stereoisomer separation was observed. Monte Carlo simulations excellently reproduced experimental data and gave insight in the role of entropy contributions and molecular positioning in the metal-organic framework. By experimental and simulation work it is demonstrated that structures of the UiO-66 type allow separation of stereoisomers. The interplay of molecular size and shape fitting to the adsorbent plays an important role and leads to unexpected large selectivity.

Shape selective separation by UiO-66 framework

Selected publications

  • A high-throughput methodology for liquid phase adsorption experimentation, Duerinck T., Martin P., Pirngruber G., Leflaive P., Denayer J.F.M., Adsorption-Journal of the International Adsorption Society, 2011, issue 2, vol.17, pp.347 – 359.
  • Understanding Hydrocarbon Adsorption in the UiO-66 Metal–Organic Framework: Separation of (Un)saturated Linear, Branched, Cyclic Adsorbates, Including Stereoisomers, T. Duerinck, R. Bueno-Perez, F. Vermoortele, D.E. De Vos, S. Calero, G.V. Baron, Denayer J.F.M., J. Phys. Chem. C, 2013, issue 117, vol.24, pp.12567 – 23578.
  • Experimental and statistical modeling study of low coverage gas adsorption of light alkanes on meso-microporous silica, Duerinck T., Leflaive P., Arik I.C., Pringruber P., Meynen V., Cool P., Martens J.A., Baron G.V., Faraj A., Denayer J.F.M., Chemical Engineering Journal, 2012 , issue 179, pp.52 – 62.
  • Pulse Gas Chromatographic Study of Adsorption of Substituted Aromatics and Heterocyclic Molecules on MIL-47 at Zero Coverage., Duerinck T., Couck S., Vermoortele F., De Vos D.E., Baron G.V., Denayer J.F.M., Langmuir, 2012, issue 28, volume 39, pp. 13883-13891.

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