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Pickering, I.; Paleico, M.; Sirkin, Y.A.P.; Scherlis, D.A.; Factorovich, M.H. "Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?" (2018) Journal of Physical Chemistry B. 122(18):4880-4890
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Abstract:

In this study, the solid-vapor equilibrium and the quasi liquid layer (QLL) of ice Ih exposing the basal and primary prismatic faces were explored by means of grand canonical molecular dynamics simulations with the monatomic mW potential. For this model, the solid-vapor equilibrium was found to follow the Clausius-Clapeyron relation in the range examined, from 250 to 270 K, with a δHsub of 50 kJ/mol in excellent agreement with the experimental value. The phase diagram of the mW model was constructed for the low pressure region around the triple point. The analysis of the crystallization dynamics during condensation and evaporation revealed that, for the basal face, both processes are highly activated, and in particular cubic ice is formed during condensation, producing stacking-disordered ice. The basal and primary prismatic surfaces of ice Ih were investigated at different temperatures and at their corresponding equilibrium vapor pressures. Our results show that the region known as QLL can be interpreted as the outermost layers of the solid where a partial melting takes place. Solid islands in the nanometer length scale are surrounded by interconnected liquid areas, generating a bidimensional nanophase segregation that spans throughout the entire width of the outermost layer even at 250 K. Two approaches were adopted to quantify the QLL and discussed in light of their ability to reflect this nanophase segregation phenomena. Our results in the μVT ensemble were compared with NPT and NVT simulations for two system sizes. No significant differences were found between the results as a consequence of model system size or of the working ensemble. Nevertheless, certain advantages of performing μVT simulations in order to reproduce the experimental situation are highlighted. On the one hand, the QLL thickness measured out of equilibrium might be affected because of crystallization being slower than condensation. On the other, preliminary simulations of AFM indentation experiments show that the tip can induce capillary condensation over the ice surface, enlarging the apparent QLL. © 2018 American Chemical Society.

Registro:

Documento: Artículo
Título:Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?
Autor:Pickering, I.; Paleico, M.; Sirkin, Y.A.P.; Scherlis, D.A.; Factorovich, M.H.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, C1428EHA, Buenos Aires, Argentina
Departamento de Física de la Materia Condensada, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Av. General Paz 1499, Buenos Aires San Martin, 1650, Argentina
Palabras clave:Condensation; Liquids; Molecular dynamics; Segregation (metallography); Capillary condensation; Clausius Clapeyron relation; Crystallization dynamics; Experimental values; Indentation experiment; Molecular dynamics simulations; Nanometer length scale; Nanophase segregation; Ice
Año:2018
Volumen:122
Número:18
Página de inicio:4880
Página de fin:4890
DOI: http://dx.doi.org/10.1021/acs.jpcb.8b00784
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v122_n18_p4880_Pickering

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Citas:

---------- APA ----------
Pickering, I., Paleico, M., Sirkin, Y.A.P., Scherlis, D.A. & Factorovich, M.H. (2018) . Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?. Journal of Physical Chemistry B, 122(18), 4880-4890.
http://dx.doi.org/10.1021/acs.jpcb.8b00784
---------- CHICAGO ----------
Pickering, I., Paleico, M., Sirkin, Y.A.P., Scherlis, D.A., Factorovich, M.H. "Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?" . Journal of Physical Chemistry B 122, no. 18 (2018) : 4880-4890.
http://dx.doi.org/10.1021/acs.jpcb.8b00784
---------- MLA ----------
Pickering, I., Paleico, M., Sirkin, Y.A.P., Scherlis, D.A., Factorovich, M.H. "Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?" . Journal of Physical Chemistry B, vol. 122, no. 18, 2018, pp. 4880-4890.
http://dx.doi.org/10.1021/acs.jpcb.8b00784
---------- VANCOUVER ----------
Pickering, I., Paleico, M., Sirkin, Y.A.P., Scherlis, D.A., Factorovich, M.H. Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?. J Phys Chem B. 2018;122(18):4880-4890.
http://dx.doi.org/10.1021/acs.jpcb.8b00784