Center for Molecular Modeling - S. Smet

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation

alexander — Wed, 24 Aug 2022 07:27:54 +0000

S. Vanlommel, A.E.J. Hoffman, S. Smet, S. Radhakrishnan, K. Asselman, C. V. Chandran, E. Breynaert, C. Kirschhock, J.A. Martens, V. Van Speybroeck

Chemistry - A European Journal

28, 68, e202202621

2022

Abstract

An important aspect within zeolite synthesis is to make fully tunable framework materials with controlled aluminium distribution. A major challenge in characterising these zeolites at operating conditions is the presence of water. In this work, we investigate the effect of hydration on the 27 Al NMR parameters of the ultracrystalline K,Na-compensated aluminosilicate JBW zeolite using experimental and computational techniques. The JBW framework, with Si/Al ratio of 1, is an ideal benchmark system as a stepping stone towards more complicated zeolites. The presence and mobility of water and extraframework species directly affect NMR fingerprints. Excellent agreement between theoretical and experimental spectra is obtained provided dynamic methods are employed with hydrated structural models. This work shows how NMR is instrumental in characterising aluminium distributions in zeolites at operating conditions.

Gold Open Access

DOI

https://doi.org/10.1002/chem.202202621

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Chemistry A European J - 2022 - Vanlommel - How Water and Ion Mobility Affect the NMR Fingerprints of the Hydrated JBW.pdf

Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer - PSS-1

steven — Mon, 29 May 2017 10:03:44 +0000

S. Smet, S. Vandenbrande, P. Verlooy, S. Kerkhofs, E. Breynaert, C. Kirschhock, C. Martineau, F. Taulelle, V. Van Speybroeck, J.A. Martens

Chemistry - A European Journal

23 (47), 11286-11293

2017

Abstract

A new copolymer consisting of double four ring (D4R) silicate units linked by dimethylsilicone monomer referred to as polyoligosiloxysilicone number one (PSS-1) was synthesized. The D4R building unit is provided by hexamethyleneimine cyclosilicate hydrate crystals, which were dehydrated and reacted with dichlorodimethylsilane. The local structure of D4R silicate units and dimethyl silicone monomers was revealed by multidimensional solid-state NMR, FTIR and modeling. On average, D4R silicate units have 6.8 silicone linkages. Evidence for preferential unidirectional growth and chain ordering within the PSS-1 copolymer was provided by STEM and TEM. The structure of PSS-1 copolymer consists of twisted columns of D4R silicate units with or without cross-linking. Both models are consistent with the spectroscopic, microscopic and physical properties. PSS-1 chains are predicted to be mechanically strong compared to silicones such as PDMS, yet more flexible than rigid silica materials such as zeolites.

DOI

http://dx.doi.org/10.1002/chem.201701237

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Smet_et_al-2017-Chemistry_-_A_European_Journal.pdf

Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites

siebe — Wed, 03 Nov 2021 12:46:54 +0000

S. Vanlommel, A.E.J. Hoffman, S. Smet, S. Radhakrishnan, V.C. Nair, J.A. Martens, E. Breynaert, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Water in Zeolites Workshop

Liblice Castle, Czech Republic

Sunday, 19 September, 2021 to Wednesday, 22 September, 2021

Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites

siebe — Wed, 03 Nov 2021 12:18:55 +0000

S. Vanlommel, A.E.J. Hoffman, S. Smet, S. Radhakrishnan, V.C. Nair, J.A. Martens, E. Breynaert, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

FEZA 2021

Online

Monday, 5 July, 2021 to Friday, 9 July, 2021

Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil

steven — Mon, 26 Jan 2015 09:22:32 +0000

S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Meeting of the Dutch Zeolite Association: on Hybrids and zeolites

Ghent, Belgium

Tuesday, 7 October, 2014

COK-18, A chain-like POSiSil

steven — Mon, 26 Jan 2015 09:14:18 +0000

S. Smet, S. Vandenbrande, P. Verlooy, L. Joos, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, J.A. Martens

ISBN/ISSN:

Talk

Conference / event / venue

Annual IAP - WP2 Meeting (P7/05)

Gent, Belgium

Wednesday, 5 February, 2014

Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil

steven — Fri, 07 Nov 2014 12:29:16 +0000

S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Annual IAP Meeting (P7/05)

Louvain-La-Neuve, Belgium

Friday, 19 September, 2014