Artículo
Abstract:
In this study, we reexamined the wetting behavior of Ne adsorbed on a solid Mg surface. In a recent study, Zhou and Zhang (J. Phys. Chem. Solids, 2017, 103, 123) reported an investigation of this system. They proposed an adsorption potential, ϕext(z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature Tw and critical prewetting temperature Tcpw. The value obtained for Tcpw differed greatly from that produced by Grand Canonical Monte Carlo simulations (Phys. Rev. E, 1999, 59, 864) and previous DFT calculations (Phys. Rev. E, 2009, 79, 011603). In the present study, we calculated the adsorption isotherms with the Kierlik–Rosinberg DFT for two different external potentials, i.e., the aforementioned ϕext(z) and the proposed ab initio Chizmeshya–Cole–Zaremba (CCZ) potential. This study had two main aims. First, we aimed to identify the main sources of the discrepancies between the results obtained by Zhou and Zhang and those produced in other studies. Second, we analyzed the new data computed with the CCZ potential by applying the so-called arc-length continuation method. The new results supported the old ones, yielding more accurate values for both characteristic temperatures and indicating interesting new features of the system. We developed a novel alternative procedure for determining an appropriate value of Tcpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of Tw≤T<Tt, then the DFT calculations were extended into this region. We showed that close to Tt and after the prewetting jump, the growth of the films exhibited a sequence of layering transitions, which originated coalescent prewetting lines. © 2018 Elsevier Ltd
Registro:
| Documento: | Artículo |
| Título: | Adsorption of Ne on a planar solid Mg surface revisited |
| Autor: | Szybisz, L.; Sartarelli, S.A.; Urrutia, I. |
| Filiación: | Departamento de Física, Centro Atómico Constituyentes, CNEA, Av. Gral. Paz 1499, RA–1650, Pcia, de Buenos Aires, Argentina Consejo Nacional de Investigaciones Científicas y Técnicas, Av. Rivadavia 1917, Buenos Aires, RA–1033AAJ, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, RA–1428, Argentina Instituto de Desarrollo Humano, Universidad Nacional de General Sarmiento, Gutierrez 1150, San Miguel, RA–1663, Argentina |
| Palabras clave: | Adsorption; Adsorption isotherms; Calculations; Intelligent systems; Monte Carlo methods; Wetting; Adsorption potential; Alternative procedures; Characteristic temperature; Continuation method; External potential; Grand canonical Monte Carlo simulation; Layering transitions; Wetting temperature; Density functional theory |
| Año: | 2018 |
| Volumen: | 121 |
| Página de inicio: | 386 |
| Página de fin: | 395 |
| DOI: | http://dx.doi.org/10.1016/j.jpcs.2018.05.016 |
| Título revista: | Journal of Physics and Chemistry of Solids |
| Título revista abreviado: | J Phys Chem Solids |
| ISSN: | 00223697 |
| CODEN: | JPCSA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v121_n_p386_Szybisz |
Referencias:
- de Gennes, P.G., Wetting: statics and dynamics (1985) Rev. Mod. Phys., 57, p. 827
- de Gennes, P.G., Brochard-Wyart, F., Quéré, D., Capillarity and Wetting Phenomena (2003), Springer Berlin (Germany); Special Issue: Wetting, Spreading and filling, guest (2009) J. Low Temp. Phys, 157, p. 75. , M.S. Petersen M.W. Cole
- Kayal, A., Chandra, A., (2015) J. Chem. Phys., 143, p. 224708
- Wei, H.H., Li, Y.C., (2016) Phys. Rev. E, 94, p. 012501
- Pandit, R., Schick, M., Wortis, M., (1982) Phys. Rev. B, 26, p. 5112. , (citations therein)
- Pandit, R., Fisher, M.E., (1983) Phys. Rev. Lett., 51, p. 1772
- Curtarolo, S., Stan, G., Bojan, M.J., Cole, M.W., Steele, W.A., (2000) Phys. Rev. E, 61, p. 1670
- Sartarelli, S.A., Szybisz, L., Urrutia, I., (2009) Phys. Rev. E, 79, p. 011603
- Ebner, C., Saam, W.F., (1977) Phys. Rev. Lett., 38, p. 1486
- Szybisz, L., (2003) Phys. Rev. B, 67, p. 132505
- Cheng, E., Mistura, G., Lee, H.C., Chan, M.H.W., Cole, M.W., Carraro, C., Saam, W.F., Toigo, F., (1993) Phys. Rev. Lett., 70, p. 1854
- Mistura, G., Lee, H.C., Chan, M.H.W., (1994) J. Low Temp. Phys., 96, p. 221
- Ross, D., Taborek, P., Rutledge, J.E., (1998) Phys. Rev. B, 58. , R4274
- Zhou, S., Zhang, M., (2017) J. Phys. Chem. Solid., 103, p. 123
- Zhou, S., (2010) Commun. Theor. Phys., 54, p. 1023
- Bojan, M.J., Stan, G., Curtarolo, S., Steele, W.A., Cole, M.W., (1999) Phys. Rev. E, 59, p. 864. , M. J. Bojan, M. W. Cole, I. K. Johnson, W. A. Steele, Q. Wang, J. Low Temp. Phys. 110 (1998) 653
- Chizmeshya, A., Cole, M.W., Zaremba, E., (1998) J. Low Temp. Phys., 110, p. 677
- Evans, R., Density functionals in the theory of nonuniform fluids (1992) Fundamentals of Inhomogeneous Fluids, , D. Henderson Decker New York (Chapter 3)
- Ancilotto, F., Curtarolo, S., Toigo, F., Cole, M.W., (2001) Phys. Rev. Lett., 87, p. 206103
- Cheng, E., Cole, M.W., Saam, W.F., Treiner, J., (1993) Phys. Rev. B, 48, p. 18215
- Kierlik, E., Rosinberg, M.L., (1990) Phys. Rev., 42, p. 3382
- Rosenfeld, Y., (1989) Phys. Rev. Lett., 63, p. 980
- Weeks, J.D., Chandler, D., Andersen, H.C., (1971) J. Chem. Phys., 54, p. 5237
- Ancilotto, F., Toigo, F., (1999) Phys. Rev. B, 60, p. 9019
- Bruno, E., Caccamo, C., Tarazona, P., (1987) Phys. Rev., 35, p. 1210
- Hansen-Goos, H., (2016) J. Phys. Condens. Matter, 28, p. 240001
- Tarazona, P., (2000) Phys. Rev. Lett., 84, p. 694
- Peng, B., Yu, Y.-X., (2008) J. Phys. Chem. B, 112, p. 15407
- Johnson, J.K., Zollweg, J.A., Gubbins, K.E., (1993) Mol. Phys., 78, p. 591
- Nasehzadeh, A., Mohseni, M., Azizi, K., (2002) J. Mol. Struct., 589-590, p. 329
- Kh, A., Matar, A., Togby, A.H., Suleiman, I.A., (2008) Mol. Simulat., 34, p. 289
- Damyanova, M., Balabanova, E., Hohlm, U., (2014) J. Phys. Conf. Series, 514, p. 012055
- Tang, K.T., Toennies, J.P., (1992) Surf. Sci., 279. , L203
- Ricca, F., (1967) Nuovo Cim. Supl. V, p. 339
- Steele, W.A., Interaccion of Gases with Solid Surfaces (1974), Pergamon Oxford; Mansoori, G.A., Carnahan, N.F., Starling, K.E., Leland, T.W., Jr., (1971) J. Chem. Phys., 54, p. 1523
- Carnahan, N.F., Starling, K.E., (1969) J. Chem. Phys., 51, p. 635
- Roth, R., Evans, R., Lang, A., Kahl, G., (2002) J. Phys. Condens. Matter, 14, p. 12063
- Rabinovich, V.A., Vasserman, A.A., Nedostup, V.I., Veksler, L.S., Thermophysical Properties of Neon, Argon, Krypton and Xenon (Hemisphere, Washington, DC (1988); Guggenheim, E.A., (1945) J. Chem. Phys., 13, p. 253
- Vrabec, J., Kedia, G.K., Fuchs, G., Hasse, H., (2006) Mol. Phys., 104, p. 1509
- Szybisz, L., Sartarelli, S.A., (2011) AIP Adv., 1, p. 042146
- Sartarelli, S.A., Szybisz, L., (2013) J. Phys. Chem. B, 117, p. 6256
- Evans, R., (1990) J. Phys. Condens. Matter, 2, p. 8989
- Sartarelli, S.A., Szybisz, L., (2012) Physica a, 407, p. 3278
- Bruch, L.W., Cole, M.W., Zaremba, E., Physical Adsorption: Forces and Phenomena (1997), Clarendon Oxford; Evans, R., Stewart, M.C., Wilding, N.B., (2017) Chem, J., Phys. Nor., 147, p. 044701
Citas:
---------- APA ----------
Szybisz, L., Sartarelli, S.A. & Urrutia, I. (2018) . Adsorption of Ne on a planar solid Mg surface revisited. Journal of Physics and Chemistry of Solids, 121, 386-395.http://dx.doi.org/10.1016/j.jpcs.2018.05.016
---------- CHICAGO ----------
Szybisz, L., Sartarelli, S.A., Urrutia, I. "Adsorption of Ne on a planar solid Mg surface revisited" . Journal of Physics and Chemistry of Solids 121 (2018) : 386-395.http://dx.doi.org/10.1016/j.jpcs.2018.05.016
---------- MLA ----------
Szybisz, L., Sartarelli, S.A., Urrutia, I. "Adsorption of Ne on a planar solid Mg surface revisited" . Journal of Physics and Chemistry of Solids, vol. 121, 2018, pp. 386-395.http://dx.doi.org/10.1016/j.jpcs.2018.05.016
---------- VANCOUVER ----------
Szybisz, L., Sartarelli, S.A., Urrutia, I. Adsorption of Ne on a planar solid Mg surface revisited. J Phys Chem Solids. 2018;121:386-395.http://dx.doi.org/10.1016/j.jpcs.2018.05.016
