Center for Molecular Modeling - FWO G063814N (DT-DFT) FWOOPR2014004901

Advances in theory and their application within the field of zeolite chemistry

michel — Tue, 13 Jan 2015 10:39:05 +0000

V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow

Chemical Society Reviews

Vol. 44 , 7044-7111

2015

Abstract

Zeolites are versatile and fascinating materials which are vital for a wide range of industries, due to their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange and catalysis. Given their economic impact, there is a powerful incentive for smart design of new materials with enhanced functionalities to obtain the best material for a given application. Over the last decades, theoretical modeling has matured to a level that model guided design has become within reach. Major hurdles have been overcome to reach this point and almost all contemporary methods in computational materials chemistry are actively used in the field of modeling zeolite chemistry and applications. Integration of complementary modeling approaches is necessary to obtain reliable predictions and rationalizations from theory. A close synergy between experimentalists and theoreticians has led to a deep understanding of the complexity of the system at hand, but also allowed the identification of shortcomings in current theoretical approaches. Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given.

Open Access version available at UGent repository

DOI

http://dx.doi.org/10.1039/C5CS00029G

Private attachment

15_ChemSocRev_44-7044_VanSpeybroeck.pdf

Investigating the low-frequency vibrational fingerprint of flexible metal-organic frameworks

alexander — Mon, 05 Mar 2018 12:52:10 +0000

Description

Metal-organic frameworks (MOFs) are a class of porous crystalline materials consisting of metal-oxide clusters connected through organic linkers. The structural and chemical versatility of MOFs allows for their use in many potential applications. An important subclass of MOFs are the soft porous crystals displaying a bistable or multistable behavior with long-range structural order, which can undergo large volume changes upon exposure to external stimuli. Various indications have been reported that terahertz vibrations may trigger the observed flexibility. Therefore, this project aims at an in-depth investigation of phase transformations in soft porous crystals via vibrational spectroscopy.

Budget/project

FWO G063814N (DT-DFT) FWOOPR2014004901

Period

Monday, 5 March, 2018 to Monday, 5 November, 2018

Node days

1 062.00 days

Users

A.E.J. Hoffman, A. Lamaire, J. Wieme, V. Van Speybroeck

Remaining days

1 062.00 days

Downloads

TIER1_February2018_complete.pdf

TIER1 reference n°

2018_18

Status

Approved

Francesco Muniz-Miranda

wim — Wed, 17 May 2017 12:32:53 +0000

orcid.org/0000-0002-7614-2326

I’m a chemist specializing in computational spectroscopy. My PhD explored hydrogen-bonding effects on vibrational spectra; later my work expanded to interpreting electronic spectra, charge-transfer processes at organic–inorganic interfaces, and reaction mechanisms (including transition-state searches for hydrolysis).

Alexander Hoffman

wim — Wed, 24 Aug 2016 13:07:00 +0000

Next generation quantum based molecular dynamics: challenges and perspectives

wim — Tue, 07 Jul 2015 13:29:12 +0000

Bremen, Germany

Monday, 13 July, 2015 to Friday, 17 July, 2015

Participant(s)

A. Van Yperen-De Deyne

Project ref.

FWO G063814N (DT-DFT) FWOOPR2014004901

Conference reference

Next generation quantum based molecular dynamics: challenges and perspectives

Perspectives of many-particle methods: total energy, spectroscopy and time-dependent dynamics

wim — Fri, 27 Mar 2015 09:43:24 +0000

Bremen, Germany

Monday, 20 April, 2015 to Friday, 24 April, 2015

Participant(s)

K. Hemelsoet

Project ref.

FWO G063814N (DT-DFT) FWOOPR2014004901

Conference reference

Perspectives of many-particle methods (CECAM)

Vibrational spectra of Mo-exchanged zeolite materials

hemel — Mon, 17 Nov 2014 12:56:18 +0000

Description

The aim of this project is to compute accurate spectroscopic properties of zeolite-based materials using advanced molecular simulation tools. We focus on metal-exchanged zeolites, in particular a Molybdenum-exchanged zeolite material exhibiting the CHA topology (Mo-SSZ-13). These zeolite materials are nanoporous structures consisting of channels and cages and their particular structure and composition allows chemical reactions to take place. The addition of a cation needs special attention and various charge and spin states need to be examined. Vibrational - and to a smaller extend optical - properties will mainly be derived from time-dependent trajectories obtained via molecular dynamics (MD). The trajectories can be Fourier-transformed to power spectra exhibiting peaks at the active vibrational motions.

Budget/project

FWO G063814N (DT-DFT) FWOOPR2014004901

Period

Thursday, 13 November, 2014 to Thursday, 30 April, 2015

Node days

3 700.00 days

Users

K. Hemelsoet, A. Van Yperen-De Deyne

Remaining days

0.00 days

Downloads

Tier1-proposal-KarenHemelsoet-AndyVanYperenDeDeyne.pdf

2014-031 4204354653 Hercules.pdf

TIER1 reference n°

2014-031

Status

Approved

FWO G063814N (DT-DFT)

wim — Thu, 16 Jan 2014 14:58:30 +0000

Project promotor

K. Hemelsoet, V. Van Speybroeck

Financierende instantie

FWO

Project data

01/01/2014 to 31/12/2017

Bedrag

€160 000,00

Project titel

Simulation of electronic excitation and emission spectra using advanced molecular dynamics combined with TD-DFT

Personeel

A. Van Yperen-De Deyne, A. De Vos

Project ref.

FWO G063814N (DT-DFT) FWOOPR2014004901

FWO G063814N (DT-DFT)

wim — Thu, 16 Jan 2014 14:45:25 +0000

New SAP ref.

FWOOPR2014004901

Promotor(s)

K. Hemelsoet, V. Van Speybroeck

Description

Simulation of electronic excitation and emission spectra using advanced molecular dynamics combined with TD-DFT

Attachments (ZAP restricted field)

G063814N_toekenning_contract.pdf