Navigating at Will on the Water Phase Diagram

Abstract : Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in the topology of the interatomic network, we are able to systematically track transitions among liquid, amorphous, and crystalline forms throughout the whole phase diagram of water, including the nucleation of crystals above and below the melting point. Our approach, based on molecular dynamics and enhanced sampling or free energy calculation techniques, is not specific to water and could be applied to very different structural phase transitions, paving the way towards the prediction of kinetic routes connecting polymorphic structures in a range of materials.
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Physical Review Letters, American Physical Society, 2017, 119 (24), 〈10.1103/physrevlett.119.245701〉
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https://hal.sorbonne-universite.fr/hal-01921261
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Soumis le : mardi 27 novembre 2018 - 12:05:20
Dernière modification le : jeudi 6 décembre 2018 - 01:17:20

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PhysRevLett.119.245701.pdf
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S. Pipolo, M. Salanne, G. Ferlat, S. Klotz, A. m. Saitta, et al.. Navigating at Will on the Water Phase Diagram. Physical Review Letters, American Physical Society, 2017, 119 (24), 〈10.1103/physrevlett.119.245701〉. 〈hal-01921261〉

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