Jelle Vekeman

Research Interests

I am interested in large-scale, atomistic simulations of physicochemical processes in liquids, such as self-assembly, solvation and nucleation. Currently, my two main research projects concern

the detailed characterization of (zeolite) nucleation processes.
the prediction and rationalization of polymer solvation in the context of chemical and physical plastic recycling.

Research Biography

Currently, I am an FWO postdoctoral junior fellow at the Center for Molecular Modeling, Ghent University. I graduated in 2014 as a Master of Science in Chemistry at Ghent University after performing my master thesis at the IQCC (Institute of Computational Chemistry and Catalysis) at the University of Girona (Spain) during a 10-month Erasmus exchange under supervision of Prof. Solá, Dr. Matito and Prof. Bultinck. After a gap year, I started my PhD in the framework of a Marie Sklodowska-Curie innovative training network during which I spent 1.5 years at the University of Valencia (Spain) under supervision of Prof. Sánchez De Merás and Prof. García Cuesta, 1 year at the University of Perugia (Italy) under supervision of Prof. Faginas Lago and 10 months at industrial partner Alya Technology and Innovation in Sabadell (Spain) under supervision of Prof. Vega. I obtained my PhD in July 2019 while I was already working (since April 2019) at the ALGC (Eenheid Algemene Chemie) group of Vrije Universiteit Brussel under supervision of Prof. Tielens and Prof. De Proft. I stayed there until September 2020, after which I moved to the Center for Molecular Modeling at Ghent University for another postdoctoral research project under supervision of Prof. Verstraelen. In 2022, I obtained a personal postdoctoral fellowship from the Research Foundation-Flanders which runs until October 2025.

Education

I am a teaching assistant to the following courses:

Electricity, Mangetism and Sensors (BSc in Bioscience Engineering)
Electricity and Magnetism (BSc in Biosciences)
Computational Physics (MSc in Physics and Astronomy)
Molecular Simulations for Biosystems (MSc in Biochemistry and Biotechnology)

Publications

A1 publications

Published

2024

[A1 Publication] Evaluation of Green Biobased Plasticizers in Poly(vinyl chloride): Sustainability, Thermal Behavior, Mechanical Properties and Durability

Authors

De Bruyne A.; Cérdan K.; O'Rourke G.; Stuyck W.; Leinders J.; Denayer M.; Vekeman J.; De Proft F.; Van Puyvelde P.; De Vos D. E.

ACS Applied Polymer Materials 2024. 6(11): 6831 - 6842. IF: 4.8 148/461 [Q2]

http://dx.doi.org/10.1021/acsapm.4c00809

[A1 Publication] New Tricarboxylate Plasticizers for Use in Polylactic Acid: Synthesis, Thermal Behavior, Mechanical Properties and Durability

Authors

De Bruyne A.; Gómez K. C.; O'Rourke G.; Denayer M.; Vekeman J.; De Proft F.; Stuyck W.; Leinders J.; Van Puyvelde P.; De Vos D.

Journal of Polymers and the Environment 2024. 32(9): 44834483 - 4495. IF: 5.0 30/83 [Q2]

http://dx.doi.org/10.1007/s10924-024-03254-0

[A1 Publication] Simple molecular model for hydrated silicate ionic liquids, a realistic zeolite precursor

Authors

Vekeman J.; Vandenableele D.; Doppelhammer N.; Vandeurzen E.; Breynaert E.; Kirschhock C.; Verstraelen T.

Chemistry of Materials 2024. 36(8): 3886 - 3897. IF: 7.0 45/185 [Q1]

https://doi.org/10.1021/acs.chemmater.4c00285

2023

[A1 Publication] Development of Accurate Potentials for the Physisorption of Water on Graphene

Authors

Vekeman J.; García Cuesta I.; Faginas-Lago N.; Sánchez-Marín J.; Sánchez de Merás A.

Journal of Chemical Physics 2023. 158(2): 024104. IF: 3.1 8/40 [Q1]

http://dx.doi.org/10.1063/5.0131626

2022

[A1 Publication] Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation

Authors

Vekeman J.; Wang Q.; Deraet X.; Bazin D.; De Proft F.; Guesmi H.; Tielens F.

ChemPhysChem 2022.

http://dx.doi.org/10.1002/cphc.202200740

[A1 Publication] A Sustainable Way of Recycling Polyamides: Dissolution and Ammonolysis of Polyamides to Diamines and Diamides Using Ammonia and Biosourced Glycerol

Authors

Stuyck W.; Janssens K.; Denayer M.; De Schouwer F.; Coeck R.; Bernaerts K. V.; Vekeman J.; De Proft F.

Green Chemistry 2022. 24: 6923 - 6930. IF: 9.8 24/178 [Q1]

https://doi.org/10.1039/D2GC02233H

[A1 Publication] Nanostructured Materials and Heterogeneous Catalysis: A Succint Review Regarding DeNox Catalysis

Authors

Bazin D.; Vekeman J.; Wang Q.; Deraet X.; De Proft F.; Guesmi H.; Tielens F.

Comptes Rendus. Chimie 2022.

http://dx.doi.org/

2021

[A1 Publication] Towards a Predictive Model for Polymer Solubility Using the Noncovalent Interaction Index: Polyethylene as a Case Study

Authors

Denayer M.; Vekeman J.; Tielens F.; De Proft F.

Physical Chemistry Chemical Physics 2021. 23(44): 25374 - 25387. IF: 3.945 9/36 [Q1]

https://doi.org/10.1039/D1CP04346C

[A1 Publication] Study on the biological behaviors of Ca-P coatings with different morphology on carbon/carbon composites

Authors

Su Y.; Li K.; Vekeman J.; Hessou E. P.; Tielens F.; Wang J.

Materials Science and Engineering: C 2021.

http://dx.doi.org/10.1016/j.msec.2021.112391

[A1 Publication] Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture

Authors

Vekeman J.; Bahamon D.; García Cuesta I.; Faginas-Lago N.; Sánchez-Marín J.; Sánchez de Merás A.; Vega L. F.

Nanomaterials 2021.

http://dx.doi.org/10.3390/nano11102534

[A1 Publication] In Search of an efficient Complexing Agent for Oxalates and Phosphates: A Quantum Chemical Study

Authors

Vekeman J.; Torres J.; David C. E.; Van de Perre E.; Wissing K. M.; Letavernier E.; Bazin D.; Daudon M.; Pozdzik A.; Tielens F.

Nanomaterials 2021.

http://dx.doi.org/10.3390/nano11071763

[A1 Publication] Lanthanum Carbonate to Control Plasma and Urinary Oxalate Level in Type 1 Primary Hyperoxaluria?

Authors

Pozdzik A.; David C.; Vekeman J.; Tielens F.; Daudon M.

IJU Case Reports 2021. 4(4): 235 - 238.

http://dx.doi.org/10.1002/iju5.12296

[A1 Publication] Opportunities Given by Density Functional Theory in Pathological Calcifications

Authors

Tielens F.; Vekeman J.; Bazin D.; Daudon M.

Comptes Rendus. Chimie 2021. IF: 2.550 111/179 [Q3]

http://dx.doi.org/10.5802/crchim.78

2020

[A1 Publication] A Subtle Balance Between Interchain Interactions and Surface Reconstruction at the origin of the Alkylthiol/Au (111) Self-Assembled Monolayer Geometry

Authors

Truyens A.-J.; Vekeman J.; Tielens F.

Surface Science 2020. 696: 121597. IF: 1.942 45/69 [Q3]

http://dx.doi.org/10.1016/j.susc.2020.121597

[A1 Publication] Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study

Authors

Debroise T.; Sedzik T.; Vekeman J.; Su Y.; Bonhomme C.; Tielens F.

Crystal Growth & Design 2020. 20(6): 3807 - 3815. IF: 4.076 5/25 [Q1]

http://dx.doi.org/10.1021/acs.cgd.0c00119

[A1 Publication] Modeling of Complex Interaces: From Surface Chemistry to Nano Chemistry

Authors

Vekeman J.; Tielens F.

Nanomaterials 2020. 10(3): 540. IF: 5.076 103/334 [Q2]

http://dx.doi.org/10.3390/nano10030540

[A1 Publication] One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite

Authors

Debroise T.; Colombo E.; Belletti G.; Vekeman J.; Su Y.; Papoular R.; Hwang N. S.; Bazin D.; Daudon M.; Quaino P.; Tielens F.

Crystal Growth & Design 2020. 20(4): 2553 - 2561. IF: 4.076 5/25 [Q1]

http://dx.doi.org/10.1021/acs.cgd.9b01679

[A1 Publication] Unravelling Phosphate Adsorption on Hydrous Ferric Oxide Surfaces at the Molecular Level

Authors

Weng Y.; Vekeman J.; Zhang H.; Chou L.; Elskens M.; Tielens F.

Chemosphere 2020. 261: 127776. IF: 7.086 30/274 [Q1]

http://dx.doi.org/10.1016/j.chemosphere.2020.127776

2019

[A1 Publication] Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies

Authors

Vekeman J.; Sánchez-Marín J.; Sánchez de Merás A.; García Cuesta I.; Faginas-Lago N.

Journal of Physical Chemistry C 2019. IF: 4.189 90/314 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.9b07503

[A1 Publication] Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

Authors

Vekeman J.; Faginas-Lago N.; Lombardi A.; Sánchez de Merás A.; García Cuesta I.; Rosi M.

Frontiers in Chemistry 2019. 7: 386. IF: 3.693 57/177 [Q2]

http://dx.doi.org/10.3389/fchem.2019.00386

2018

[A1 Publication] Potential Models for the Simulation of Methane Adsorption on Graphene: Development and CCSD(T) Benchmarks

Authors

Vekeman J.; García Cuesta I.; Faginas-Lago N.; Wilson J.; Sánchez-Marín J.; Sánchez de Merás A.

Physical Chemistry Chemical Physics 2018.

[A1 Publication] Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular Dynamics Studies

Authors

Wilson J.; Faginas-Lago N.; Vekeman J.; García Cuesta I.; Sánchez-Marín J.; Sánchez de Merás A.

ChemPhysChem 2018.

http://dx.doi.org/10.1002/cphc.201701387

Other publications

A2 publications

2022

[A2 Publication] Rules All PIs Should Follow

Authors

Chen J. S.; Huang C. Y.; Lanke S.; Fernandopulle M. S.; Ji Y.; Zhi Y.; Rodríguez S. G.; Frommel A. Y.; Lukacisin M.; Zhang Y.; Zdenek C. N.; Wu X.-Y.; Seenuvasaragavan S.; Zhuang Y.; Bergh C.; Coulbois J.; Salloum-Asfar S.; Cao B.; Davis K.; Oda F.; Konstantinides N.; Zhang L.; Agarwal D.; Rainaldi J. N.; Kadlec J.; Vekeman J.; Kanicherla V. A.; Oi K.; Isaacson K. J.; Ganji R.; Dawson-Glass E.

Science 2022. 376(6588): 24 - 26.

https://doi.org/10.1126/science.abp9887