| Full text | |
| 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 Opportunities: | 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 Opportunities: | Research Grants - Young Investigators Grants |
| 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 |