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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.)

Elastic constants of ice I-h as described by semi-empirical water models

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Author(s):
Franco Pinheiro Moreira, Pedro Augusto [1] ; de Aguiar Veiga, Roberto Gomes [2] ; de Koning, Maurice [3, 4]
Total Authors: 3
Affiliation:
[1] Univ Fed Sao Carlos, Dept Fis, Rodovia Washington Luiz, Km 235, CP 676, BR-13565905 Sao Paulo - Brazil
[2] Univ Fed ABC, Ctr Engn Modelagem & Ciencias Sociais Aplicadas, BR-09210580 Sao Paulo - Brazil
[3] Univ Estadual Campinas, Inst Fis Gleb Wataghin, UNICAMP, BR-13083859 Sao Paulo - Brazil
[4] Univ Estadual Campinas, Ctr Comp Engn & Sci, UNICAMP, BR-13083861 Sao Paulo - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Chemical Physics; v. 150, n. 4 JAN 28 2019.
Web of Science Citations: 0
Abstract

Using molecular dynamics simulations, we compute the elastic constants of ice I-h for a set of 8 frequently used semi-empirical potentials for water, namely, the rigid-molecule SPC/E, TIP4P, TIP4P2005, TIP4P/Ice, and TIP5P models, the flexible-molecule qTIP4P/Fw and SPC/Fw models, and the coarse-grained atomic mW potential. In quantitative terms, the mW description gives values for the individual stiffness constants that are closest to the experiment, whereas the explicit-proton models display substantial discrepancies. On the other hand, in contrast to all explicit-proton potentials, the mW model is unable to reproduce central qualitative trends such as the anisotropy in Young's modulus and the shear modulus. This suggests that the elastic behavior of ice I-h is closely related to its molecular nature, which has been coarse-grained out in the mW model. These observations are consistent with other recent manifestations concerning the limitations of the mW model in the description of mechanical properties of ice I-h. Published under license by AIP Publishing. (AU)

FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support type: Research Projects - Thematic Grants
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 type: Research Grants - Young Investigators Grants
FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC