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http://hdl.handle.net/2445/45604
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DC Field | Value | Language |
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dc.contributor.author | Kesselring, T. A. | - |
dc.contributor.author | Lascaris, E. | - |
dc.contributor.author | Franzese, Giancarlo | - |
dc.contributor.author | Buldyrev, V. S. (Vladimir Sergeevich) | - |
dc.contributor.author | Herrmann, Hans J. | - |
dc.contributor.author | Stanley, H. Eugene (Harry Eugene), 1941- | - |
dc.date.accessioned | 2013-09-05T08:18:15Z | - |
dc.date.available | 2013-09-05T08:18:15Z | - |
dc.date.issued | 2013-06-26 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/2445/45604 | - |
dc.description.abstract | The liquid-liquid critical point scenario of water hypothesizes the existence of two metastable liq- uid phases low-density liquid (LDL) and high-density liquid (HDL) deep within the supercooled region. The hypothesis originates from computer simulations of the ST2 water model, but the stabil- ity of the LDL phase with respect to the crystal is still being debated. We simulate supercooled ST2 water at constant pressure, constant temperature, and constant number of molecules N for N ≤ 729 and times up to 1 μs. We observe clear differences between the two liquids, both structural and dynamical. Using several methods, including finite-size scaling, we confirm the presence of a liquid-liquid phase transition ending in a critical point. We find that the LDL is stable with respect to the crystal in 98% of our runs (we perform 372 runs for LDL or LDL-like states), and in 100% of our runs for the two largest system sizes (N = 512 and 729, for which we perform 136 runs for LDL or LDL-like states). In all these runs, tiny crystallites grow and then melt within 1 μs. Only for N ≤ 343 we observe six events (over 236 runs for LDL or LDL-like states) of spontaneous crystal- lization after crystallites reach an estimated critical size of about 70 ± 10 molecules. | - |
dc.format.extent | 14 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics | - |
dc.relation.isformatof | Reproducció del document publicat a: http://dx.doi.org/10.1063/1.4808355 | - |
dc.relation.ispartof | Journal of Chemical Physics, 2013, vol. 138, num. 24, p. 244506-1-244506-13 | - |
dc.relation.uri | http://dx.doi.org/10.1063/1.4808355 | - |
dc.rights | (c) American Institute of Physics , 2013 | - |
dc.source | Articles publicats en revistes (Física de la Matèria Condensada) | - |
dc.subject.classification | Aigua | - |
dc.subject.classification | Simulació per ordinador | - |
dc.subject.classification | Líquids | - |
dc.subject.classification | Cristal·lització | - |
dc.subject.other | Water | - |
dc.subject.other | Computer simulation | - |
dc.subject.other | Liquids | - |
dc.subject.other | Crystallization | - |
dc.title | Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization. | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 627156 | - |
dc.date.updated | 2013-09-05T08:18:15Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/266737/EU//NANOTRANSKINETICS | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/319968/EU//FFLOWCCS | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Física de la Matèria Condensada) |
Files in This Item:
File | Description | Size | Format | |
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627156.pdf | 5.08 MB | Adobe PDF | View/Open |
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