Navegar

Colección

Datos Estadísticas

Artículo

El editor solo permite decargar el artículo en su versión post-print desde el repositorio. Por favor, si usted posee dicha versión, enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

Abstract We studied the entrance mechanism of methane molecules into bulk water by Molecular Dynamics simulation over a broad time window. We corroborated that the presence of absorbed methane, under the studied thermodynamic state (298 K and roughly 10 MPa), does not influence the molecular configuration of water interface. Some representative interfacial trajectories were analyzed in detail and we propose an entrance mechanism in which interfacial water is not actively involved in the dissolution process. Finally, we described the Helmholtz Free Energy profile through the interface and obtained the dissolution free energy of methane in water. © 2015 Elsevier B.V.

Registro:

Documento: Artículo
Título:Entrance dynamics of CH4 molecules through a methane-water interface
Autor:Murina, E.L.; Pastorino, C.; Fernández-Prini, R.
Filiación:Gerencia de Química, CAC-CNEA, Av. Gral. Paz 1499, Buenos Aires, Argentina
Departamento de Física de la Materia Condensada, CAC-CNEA, CONICET, Buenos Aires, Argentina
INQUIMAE, FCEN, UBA, Buenos Aires, Argentina
Palabras clave:Dissolution; Free energy; Methane; Molecular dynamics; Molecules; Dissolution process; Interfacial water; Methane molecules; Molecular configurations; Molecular dynamics simulations; Thermodynamic state; Time windows; Water interface; Interface states
Año:2015
Volumen:637
Página de inicio:13
Página de fin:17
DOI: http://dx.doi.org/10.1016/j.cplett.2015.07.045
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v637_n_p13_Murina

Referencias:

  • Ferguson, A.L., Debenedetti, P.G., Panagiotopoulos, A.Z., (2009) J. Phys. Chem. B, 113, p. 6405
  • Graziano, G., (2011) Chem. Phys. Lett., 511, p. 262
  • Lum, K., Chandler, D., Weeks, J.D., (1999) J. Phys. Chem. B, 103, p. 4570
  • Chandler, D., (2005) Nature, 437, p. 640
  • Willard, A.P., Chandler, D., (2014) J. Chem. Phys., 141
  • Ghoufi, A., Malfreyt, P., (2010) Phys. Chem. Chem. Phys., 12, p. 5203
  • Knox, C.J.H., Phillips, L.F., (1998) J. Phys. Chem. B, 102, p. 8469
  • Somasundaram, T., Lynden-Bell, R.M., Patterson, C.H., (1999) Phys. Chem. Chem. Phys., 1, p. 143
  • Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P., (1987) J. Phys. Chem., 91, p. 6269
  • Jorgensen, W.L., Madura, J.D., Swenson, C.J., (1984) J. Am. Chem. Soc., 106, p. 6638
  • Hess, B., Kutzner, C., Van Der Spoel, D., Lindahl, E., (2008) J. Chem. Theory Comput., 4, p. 435
  • Nosé, S., (1984) J. Chem. Phys., 81, p. 511
  • Essmann, U., Perera, L., Berkowitz, M.L., Darden, T., Lee, H., Pedersen, L.G., (1995) J. Chem. Phys., 103, p. 8577
  • Frenkel, D., Smit, B., (1996) Understanding Molecular Simulation, , Academic Press Boston
  • Miyamoto, S., Kollman, P.A., (1992) J. Comput. Chem., 13, p. 952
  • Vega, C., De Miguel, E., (2007) J. Chem. Phys., p. 126
  • Lemmon, M.L.H.E.W., McLinden, M., (2007) NIST Standard Reference Database 23, version 8.0, , Physical and Chemical Properties Division, NIST Boulder, CO
  • Paschek, D., (2004) J. Chem. Phys., 120
  • Rettich, T.R., Handa, Y.P., Battino, R., Wilhelm, E., (1981) J. Phys. Chem., 85, p. 3230
  • Alvarez, J.L., Fernández Prini, R., (2008) J. Solut. Chem., 37, p. 1379
  • Soper, A.K., Bruni, F., Ricci, M.A., (1997) J. Chem. Phys., 106, p. 247
  • Kuo, I.-F.W., Mundy, C.J., (2004) Science, 303, p. 658
  • Chipot, C., Wilson, M.A., Pohorille, A., (1997) J. Phys. Chem. B, 101, p. 782

Citas:

---------- APA ----------
Murina, E.L., Pastorino, C. & Fernández-Prini, R. (2015) . Entrance dynamics of CH4 molecules through a methane-water interface. Chemical Physics Letters, 637, 13-17.
http://dx.doi.org/10.1016/j.cplett.2015.07.045
---------- CHICAGO ----------
Murina, E.L., Pastorino, C., Fernández-Prini, R. "Entrance dynamics of CH4 molecules through a methane-water interface" . Chemical Physics Letters 637 (2015) : 13-17.
http://dx.doi.org/10.1016/j.cplett.2015.07.045
---------- MLA ----------
Murina, E.L., Pastorino, C., Fernández-Prini, R. "Entrance dynamics of CH4 molecules through a methane-water interface" . Chemical Physics Letters, vol. 637, 2015, pp. 13-17.
http://dx.doi.org/10.1016/j.cplett.2015.07.045
---------- VANCOUVER ----------
Murina, E.L., Pastorino, C., Fernández-Prini, R. Entrance dynamics of CH4 molecules through a methane-water interface. Chem. Phys. Lett. 2015;637:13-17.
http://dx.doi.org/10.1016/j.cplett.2015.07.045