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Characterizing key features in the formation of ice and gas hydrate systems
Chinese Acad Sci, Guangdong Key Lab New & Renewable Energy Res & De, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou, Guangdong, Peoples R China.
Temple Univ, Dept Chem, Philadelphia, PA 19122 USA.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi. Stockholm Univ, Dept Mat & Environm Chem, Arrhenius Lab, Stockholm, Sweden;Petru Poni Inst Macromol Chem, Ctr Adv Res Bionanoconjugates & Biopolymers, Aleea Grigore Ghica Voda 41A, Iasi 700487, Romania.ORCID-id: 0000-0001-9783-4535
Univ Calgary, Dept Chem, Calgary, AB, Canada.
Vise andre og tillknytning
2019 (engelsk)Inngår i: Philosophical Transactions. Series A: Mathematical, physical, and engineering science, ISSN 1364-503X, E-ISSN 1471-2962, Vol. 377, nr 2146, artikkel-id 20180167Artikkel, forskningsoversikt (Fagfellevurdert) 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'.

sted, utgiver, år, opplag, sider
ROYAL SOC , 2019. Vol. 377, nr 2146, artikkel-id 20180167
Emneord [en]
molecular simulation, nucleation, ice, gas hydrate, crystal growth, crystal defect
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-386369DOI: 10.1098/rsta.2018.0167ISI: 000466382900005PubMedID: 30982452OAI: oai:DiVA.org:uu-386369DiVA, id: diva2:1329106
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Wenner-Gren FoundationsTilgjengelig fra: 2019-06-24 Laget: 2019-06-24 Sist oppdatert: 2019-06-24bibliografisk kontrollert

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