Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation. B. Schmidt, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Fears 2022Gent + BelgiumFriday, 28 October, 2022 Read more about Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation.
From Schrödinger to Newton: ab initio derived classical force fields versus machine learning potentials for zeolite properties B. Mornie Master of Science in Engineering Physics2022 Read more about From Schrödinger to Newton: ab initio derived classical force fields versus machine learning potentials for zeolite properties
Extracting high-dimensional free energy surfaces from molecular simulations to accurately estimate the rate of physical and chemical processes B. De Bruyn Master of Science in Engineering Physics2022 Read more about Extracting high-dimensional free energy surfaces from molecular simulations to accurately estimate the rate of physical and chemical processes
Force field based GCMC simulation for characterisation of adsorption and separation in MOFs S. Ravichandran, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue 2022 French MOFs, COFs and Porous Polymers conferenceMontpellier FranceWednesday, 8 June, 2022 to Thursday, 9 June, 2022 Read more about Force field based GCMC simulation for characterisation of adsorption and separation in MOFs
Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation M. Bocus, E. Van den Broeck, M. Bal, X. Wu, J. Bomon, L. Vanduyfhuys, B. U. W. Maes, B. F. Sels, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue ICTAC 2022Lyon, FranceMonday, 13 June, 2022 to Friday, 17 June, 2022 Read more about Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation
Computational modeling of structured polymers for advanced gas separation Read more about Computational modeling of structured polymers for advanced gas separation
Implementation of classical density functional theory to unravel the fluid structure of adsorbed species in nanoporous materials V. De Ridder Master of Science in Engineering Physics2021Supervisors Prof. Dr. ir. L. Vanduyhuys; Prof. Dr. ir. V. Van Speybroeck Read more about Implementation of classical density functional theory to unravel the fluid structure of adsorbed species in nanoporous materials
Using advanced molecular simulations to estimate the free energy of binding of glycans into proteins Read more about Using advanced molecular simulations to estimate the free energy of binding of glycans into proteins
Using advanced molecular dynamics simulations to unravel the drug binding into membrane proteins Read more about Using advanced molecular dynamics simulations to unravel the drug binding into membrane proteins
Towards accurate prediction of diffusivities with machine learning techniques: light olefin diffusion in aluminophosphates during MTO conversion Read more about Towards accurate prediction of diffusivities with machine learning techniques: light olefin diffusion in aluminophosphates during MTO conversion