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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Anomalous diffusion of water molecules at grain boundaries in ice I-h

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Franco Pinheiro Moreira, Pedro Augusto [1] ; de Aguiar Veiga, Roberto Gomes [2] ; Ribeiro, Ingrid de Almeida [3] ; Freitas, Rodrigo [4, 5] ; Helfferich, Julian [6] ; de Koning, Maurice [3, 7]
Total Authors: 6
[1] Univ Fed Sao Carlos, Dept Fis, Rodovia Washington Luiz, Km 235, CP 676, BR-13565905 Sao Carlos, SP - Brazil
[2] Univ Fed ABC, Ctr Engn Modelagem & Ciencias Sociais Aplicadas, BR-09210580 Santo Andre, SP - Brazil
[3] Univ Estadual Campinas, UNICAMP, Inst Fis Gleb Wataghin, BR-13083859 Campinas, SP - Brazil
[4] Lawrence Livermore Natl Lab, Livermore, CA 94550 - USA
[5] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 - USA
[6] Karlsruhe Inst Technol, Inst Nanotechnol, D-76344 Eggenstein Leopoldshafen - Germany
[7] Univ Estadual Campinas, UNICAMP, Ctr Computat Engn & Sci, BR-13083861 Campinas, SP - Brazil
Total Affiliations: 7
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 20, n. 20, p. 13944-13951, MAY 28 2018.
Web of Science Citations: 3

Using ab initio and classical molecular dynamics simulations, we study pre-melting phenomena in pristine coincident-site-lattice grain boundaries (GBs) in proton-disordered hexagonal ice I-h at temperatures just below the melting point T-m. Concerning pre-melt-layer thicknesses, the results are consistent with the available experimental estimates for low-disorder impurity-free GBs. With regard to molecular mobility, the simulations provide a key new insight: the translational motion of the water molecules is found to be subdiffusive for time scales from approximate to 10 ns up to at least 0.1 s. Moreover, the fact that the anomalous diffusion occurs even at temperatures just below T-m where the bulk supercooled liquid still diffuses normally suggests that it is related to the confinement of the GB pre-melt layers by the surrounding crystalline environment. Furthermore, we show that this behavior can be characterized by continuous-time random walk models in which the waiting-time distributions decay according to power-laws that are very similar to those describing dynamics in glass-forming systems. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 10/13902-4 - Study of Martensitic Phase Transitions in Metallic Alloys
Grantee:Rodrigo Moura Freitas
Support Opportunities: Scholarships in Brazil - Master
FAPESP's process: 14/10294-4 - Multiscale computational modeling of the microstructural evolution and plasticity in metallic alloys
Grantee:Roberto Gomes de Aguiar Veiga
Support Opportunities: Research Grants - Young Investigators Grants