Enhanced Water Purification Performance of Ionic Liquid Impregnated Metal–Organic Framework: Dye Removal by [BMIM][PF6]/MIL-53(Al) Composite

Autor: Safiyye Kavak, Özce Durak, Harun Kulak, H. Mert Polat, Seda Keskin, Alper Uzun

Publikováno v: Frontiers in Chemistry, Vol 8 (2021)

We incorporated a water-stable ionic liquid (IL), 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF6], into a water-stable metal–organic framework (MOF), MIL-53(Al), to generate the [BMIM][PF6]/MIL-53(Al) composite. This composite was exam

Externí odkaz: https://doaj.org/article/2ed0e40093ba444b86af0d5b42965dfa

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations

Autor: H. Mert Polat, Frédérick de Meyer, Céline Houriez, Othonas A. Moultos, Thijs J. H. Vlugt

Publikováno v: Journal of chemical theory and computation, 19(9)

We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a mol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23843a48158446f832fe1d6226296e4e
http://resolver.tudelft.nl/uuid:27fdeffa-9b4b-4b29-97ad-28e212179b6d

New Features of the Open Source Monte Carlo Software Brick-CFCMC

Autor: H. Mert Polat, Thijs J. H. Vlugt, Ahmadreza Rahbari, Frédérick De Meyer, Christophe Coquelet, Othonas A. Moultos, David Dubbeldam, Céline Houriez, Hirad S. Salehi, Remco Hens, Sofia Calero, Dominika O. Wasik

Publikováno v: Journal of Chemical Information and Modeling, 61(8), 3752-3757. American Chemical Society
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (8), pp.3752-3757. ⟨10.1021/acs.jcim.1c00652⟩
Journal of Chemical Information and Modeling, 61(8)

We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f736f3bb92037d5a55812392ca60c0d0
http://www.scopus.com/inward/record.url?scp=85113938493&partnerID=8YFLogxK

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

Autor: Christophe Coquelet, Hirad S. Salehi, H. Mert Polat, Othonas A. Moultos, Thijs J. H. Vlugt, Frédérick de Meyer, Céline Houriez

Publikováno v: Journal of Chemical Physics, 155(11)

Despite the widespread acknowledgment that deep eutectic solvents (DESs) have negligible vapor pressures, very few studies in which the vapor pressures of these solvents are measured or computed are available. Similarly, the vapor phase composition i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::987014514d19f4e1d89e091cf983ce96
https://pubmed.ncbi.nlm.nih.gov/34551525

Co2 Separation From Flue Gas Mixture Using [Bmim][Bf4]/Mof Composites: Linking High-Throughput Computational Screening With Experiments

Autor: H. Mert Polat, Harun Kulak, Seda Keskin, Safiyye Kavak, Alper Uzun

Publikováno v: Chemical Engineering Journal

In this study, we combined experiments with high-throughput molecular simulation methods to unlock CO2/N2 separation performances of 1085 different types of ionic liquid (IL)/metal organic framework (MOF) composites. We first validated the accuracy o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da9a34e81531af6000cb88c143a6cd76
https://aperta.ulakbim.gov.tr/record/5531