Mesomorphology of clathrate hydrates from molecular ordering
Lange Bassani C, Engel M, Sum AK (2024)
Publication Type: Journal article
Publication year: 2024
Journal
Book Volume: 160
Article Number: 190901
Journal Issue: 19
DOI: 10.1063/5.0200516
Abstract
Clathrate hydrates are crystals formed by guest molecules that stabilize cages of hydrogen-bonded water molecules. Whereas thermodynamic equilibrium is well described via the van der Waals and Platteeuw approach, the increasing concerns with global warming and energy transition require extending the knowledge to non-equilibrium conditions in multiphase, sheared systems, in a multiscale framework. Potential macro-applications concern the storage of carbon dioxide in the form of clathrates, and the reduction of hydrate inhibition additives currently required in hydrocarbon production. We evidence porous mesomorphologies as key to bridging the molecular scales to macro-applications of low solubility guests. We discuss the coupling of molecular ordering with the mesoscales, including (i) the emergence of porous patterns as a combined factor from the walk over the free energy landscape and 3D competitive nucleation and growth and (ii) the role of molecular attachment rates in crystallization-diffusion models that allow predicting the timescale of pore sealing. This is a perspective study that discusses the use of discrete models (molecular dynamics) to build continuum models (phase field models, crystallization laws, and transport phenomena) to predict multiscale manifestations at a feasible computational cost. Several advances in correlated fields (ice, polymers, alloys, and nanoparticles) are discussed in the scenario of clathrate hydrates, as well as the challenges and necessary developments to push the field forward.
Authors with CRIS profile
Carlos Lange Bassani
Lehrstuhl für Multiscale Simulation of Particulate Systems
Michael Engel
Professur für Modellierung von Selbstorganisationsprozessen
Involved external institutions
United States (USA) (US)How to cite
APA:
Lange Bassani, C., Engel, M., & Sum, A.K. (2024). Mesomorphology of clathrate hydrates from molecular ordering. Journal of Chemical Physics, 160(19). https://doi.org/10.1063/5.0200516
MLA:
Lange Bassani, Carlos, Michael Engel, and Amadeu K. Sum. "Mesomorphology of clathrate hydrates from molecular ordering." Journal of Chemical Physics 160.19 (2024).
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