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Characterizing key features in the formation of ice and gas hydrate systems
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Uppsala University, Sweden; Petru Poni Institute of Macromolecular Chemistry, Romania.ORCID iD: 0000-0001-9783-4535
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Number of Authors: 52019 (English)In: Philosophical Transactions. Series A: Mathematical, physical, and engineering science, ISSN 1364-503X, E-ISSN 1471-2962, Vol. 377, no 2146, article id 20180167Article, review/survey (Refereed) Published
Abstract [en]

Crystallization in liquids is critical to a range of important processes occurring in physics, chemistry and life sciences. In this article, we review our efforts towards understanding the crystallization mechanisms, where we focus on theoretical modelling and molecular simulations applied to ice and gas hydrate systems. We discuss the order parameters used to characterize molecular ordering processes and how different order parameters offer different perspectives of the underlying mechanisms of crystallization. With extensive simulations of water and gas hydrate systems, we have revealed unexpected defective structures and demonstrated their important roles in crystallization processes. Nucleation of gas hydrates can in most cases be characterized to take place in a two-step mechanism where the nucleation occurs via intermediate metastable precursors, which gradually reorganizes to a stable crystalline phase. We have examined the potential energy landscapes explored by systems during nucleation, and have shown that these landscapes are rugged and funnel-shaped. These insights provide a new framework for understanding nucleation phenomena that has not been addressed in classical nucleation theory. This article is part of the theme issue 'The physics and chemistry of ice: scaffolding across scales, from the viability of life to the formation of planets'.

Place, publisher, year, edition, pages
2019. Vol. 377, no 2146, article id 20180167
Keywords [en]
molecular simulation, nucleation, ice, gas hydrate, crystal growth, crystal defect
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-170089DOI: 10.1098/rsta.2018.0167ISI: 000466382900005PubMedID: 30982452OAI: oai:DiVA.org:su-170089DiVA, id: diva2:1335837
Available from: 2019-07-08 Created: 2019-07-08 Last updated: 2019-12-09Bibliographically approved

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Laaksonen, AattoKusalik, Peter G.
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