Center for Molecular Modeling - P. M. Mileo

Interfacial study of clathrates confined in reversed silica pores

sven — Thu, 09 Sep 2021 09:03:10 +0000

P. M. Mileo, S.M.J. Rogge, M. Houlleberghs, E. Breynaert, J.A. Martens, V. Van Speybroeck

Journal of Materials Chemistry A

9(38), 21835-21844

2021

Abstract

Storing methane in clathrates is one of the most promising alternatives for transporting natural gas (NG) as it offers similar gas densities to liquefied and compressed NG while offering lower safety risks. However, the practical use of clathrates is limited given the extremely low temperatures and high pressures necessary to form these structures. Therefore, it has been suggested to confine clathrates in nanoporous materials, as this can facilitate clathrate's formation conditions while preserving its CH4 volumetric storage. Yet, the choice of nanoporous materials to be employed as the clathrate growing platform is still rather arbitrary. Herein, we tackle this challenge in a systematic way by computationally exploring the stability of clathrates confined in alkyl-grafted silica materials with different pore sizes, ligand densities and ligand types. Based on our findings, we are able to propose key design criteria for nanoporous materials favoring the stability of a neighbouring clathrate phase, namely large pore sizes, high ligand densities, and smooth pore walls. We hope that the atomistic insight provided in this work will guide and facilitate the development of new nanomaterials designed to promote the formation of clathrates.

Gold Open Access

DOI

http://dx.doi.org/10.1039/D1TA03105H

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Hydrogen Clathrates: Next Generation Hydrogen Storage Materials

sven — Mon, 31 May 2021 10:12:01 +0000

A. Gupta, G.V. Baron, P. Perreault, S. Lenaerts, R.-G. Ciocarlan, P. Cool, P. M. Mileo, S.M.J. Rogge, V. Van Speybroeck, G. Watson, P. Van der Voort, M. Houlleberghs, E. Breynaert, J.A. Martens, J.F.M. Denayer

Energy Storage Materials

41, 69-107

2021

Abstract

Extensive research has been carried on the molecular adsorption in high surface area materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in metals and alloys. Clathrates stand among the ones to be recently suggested for hydrogen storage. Although, the simulations predict lower capacity than the expected by the DOE norms, the additional benefits of clathrates such as low production and operational cost, fully reversible reaction, environmentally benign nature, low risk of flammability make them one of the most promising materials to be explored in the next decade. The inherent ability to tailor the properties of clathrates using techniques such as addition of promoter molecules, use of porous supports and formation of novel reverse micelles morphology provide immense scope customisation and growth. As rapidly evolving materials, clathrates promise to get as close as possible in the search of “holy grail” of hydrogen storage. This review aims to provide the audience with the background of the current developments in the solid-state hydrogen storage materials, with a special focus on the hydrogen clathrates. The in-depth analysis of the hydrogen clathrates will be provided beginning from their discovery, various additives utilised to enhance their thermodynamic and kinetic properties, challenges in the characterisation of hydrogen in clathrates, theoretical developments to justify the experimental findings and the upscaling opportunities presented by this system. The review will present state of the art in the field and also provide a global picture for the path forward.

Gold Open Access

DOI

http://dx.doi.org/10.1016/j.ensm.2021.05.044

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Computationally modelling hydrogen storage and transport in methane clathrates

aran — Fri, 13 May 2022 09:30:38 +0000

A. Lamaire, S. Rogge, P. M. Mileo, M. Houlleberghs, E. Breynaert, J.A. Martens, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Hydrogen Research Event @ Advanced Engineering 2022

Antwerp, Belgium

Thursday, 12 May, 2022

Unraveling surface interactions between clathrates and hydrophobic surfaces

sven — Fri, 17 Sep 2021 09:05:24 +0000

P. M. Mileo, S.M.J. Rogge, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

EUROMAT2021

Online

Friday, 17 September, 2021

Conference reference

EUROMAT 2021

Computational screening of drug storage in hybrid nanomaterials for drug delivery applications

leen — Mon, 29 Mar 2021 07:10:39 +0000

Hydrogen storage and transport in methane clathrates: the kinetics of hydrogen adsorption and diffusion

leen — Tue, 02 Mar 2021 09:34:39 +0000

Forming porous ice in nanoporous materials: Nucleation of clathrates to store and transport natural gas

leen — Tue, 02 Mar 2021 09:15:55 +0000

Computational modeling of structured polymers for advanced gas separation

leen — Mon, 01 Mar 2021 18:47:29 +0000

Paolo Mendonça Mileo

samuel — Tue, 07 Apr 2020 13:38:35 +0000