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Ali Poursaeidesfahani
Researcher at Delft University of Technology
Publications - 21
Citations - 549
Ali Poursaeidesfahani is an academic researcher from Delft University of Technology. The author has contributed to research in topics: Monte Carlo method & Adsorption. The author has an hindex of 13, co-authored 20 publications receiving 369 citations. Previous affiliations of Ali Poursaeidesfahani include United States Department of Energy.
Papers
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Journal ArticleDOI
Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study
Chong Liu,Rutger A. van Santen,Ali Poursaeidesfahani,Tjh Thijs Vlugt,Evgeny A. Pidko,Ejm Emiel Hensen +5 more
TL;DR: In this article, the authors employed periodic DFT calculations combined with microkinetic simulations to investigate the complex reaction mechanism of isobutane-propene alkylation catalyzed by zeolitic solid acids.
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Influence of Nanoscale Intimacy and Zeolite Micropore Size on the Performance of Bifunctional Catalysts for n-Heptane Hydroisomerization.
Jogchum Oenema,Justine Harmel,Roxana Pérez Vélez,Mark J. Meijerink,Willem Eijsvogel,Ali Poursaeidesfahani,Thijs J. H. Vlugt,Jovana Zečević,Krijn P. de Jong +8 more
TL;DR: For composite catalysts based on large-pore zeolites (zeolite Beta and zeolite Y), the activity and selectivity benefitted from the nanoscale intimacy with Pt, compared to both the closest and microscale intimacies.
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Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
TL;DR: It is shown that the contribution of the fractional molecule should be disregarded when computing ensemble averages such as the average energy per molecule and the average densities and the algorithm can be easily extended to mixtures and molecules with intramolecular interactions.
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Product shape selectivity of MFI-type, MEL-type, and BEA-type zeolites in the catalytic hydroconversion of heptane
Ali Poursaeidesfahani,Martijn F. de Lange,Fatemeh Khodadadian,David Dubbeldam,Marcello Stefano Rigutto,Nitish Nair,Thijs J. H. Vlugt +6 more
TL;DR: In this paper, the influence of product shape selectivity on the bifunctional conversion of n-C7 by zeolite catalysts is investigated, and the effect of the MFI-type crystal size on the production of dibranched isomers is investigated.
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Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions
TL;DR: By using the continuous fractional component Monte Carlo, the enthalpy of adsorption close to saturation conditions can be reliably obtained from the energy/particle fluctuations in the grand-canonical ensemble.