Thermodynamics and structure behavior of a confined binary mixture by Reactive Monte Carlo simulations
H. Domínguez
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, México, D.F. 04510 e-mail: hectordc@servidor.unam.mx
Recibido el 2 de marzo de 2012; ]]> Aceptado el 1 de junio de 2012
Abstract
Adsorption and structure of a confined binary mixture is investigated with Reactive Monte Carlo (RxMC) simulations. This method allowed us to study thermodynamics of the system at different temperatures and at different pore sizes at chemical equilibrium imposed by the reaction A ⇔ B. In particular studies of equilibrium composition as a function of particle interactions between particles of the same specie and cross interactions between particles of different species were investigated . As a pore model it was used the slit-like geometry where it was observed that at very narrow pores the particle composition departed from that in the bulk. The results also showed that the creation of particles was determined not only by the strength of the particle-particle interactions but also by the wall-particle interactions. In fact, it was possible to enhance creation of a specific specie in the mixture by changing the affinity of the walls to that particular specie.
Keywords: Confined mixture; Reactive Monte Carlo; particle interactions.
Resumen
La adsorción y la estructura una mezcla binaria confinada fue investigada mediante simulaciones de Monte Carlo Reactivo. Este método nos permitio hacer estudios de la termodinámica del sistema a diferentes temperaturas en diferentes tamaños de poro en equilibrio químico determinado por la reacción A ⇔ B. En particular estudios de composiciones en equilibrio fueron investigadas como función de la interacción entre partículas de la misma especie y de diferentes especies. El modelo de poro que se uso consistio de dos placas paralelas y se observó que para poros muy angostos la composición de partículas se alejaba de los datos en el bulto. Los resultados también mostraron que la creación de partículas estuvo determinada no solo por la interacción partícula-partícula si no también por interacción pared-partícula. Finalmente, se observo que la creación de partículas se puede incrementar haciendo que las paredes favorescan mas la interacción con ciertas partículas del sistema.
Descriptores: Mezcla confinada; Monte Carlo Reactivo; interacciones de partículas.
]]> PACS: 61.20.Ja; 61.30.Hn; 68.08.De
DESCARGAR ARTÍCULO EN FORMATO PDF
Acknowledgments
I acknowledge support from DGCTIC-UNAM by using the KamBalam supercomputer. I also acknowledge support from DGAPA-UNAM by grant IN102812 and Conacyt-Mexico by grant 154899.
I acknowledge Prof. Martin Schoen, from Technical University of Berlin, Alemania, for helpful discussions and for the facilities of the Department of Chemistry Theoretical Chemistry where this work started during an academic visit several years ago.
References
1. P. J. Barrie, ANN R NMR S. 41 (2000) 265. [ Links ]
2. J. A. Duffy and M. A. Alam, Langmuir. 16 (2000) 9513. [ Links ]
3. D. G. Jones and H. M. Fretwell, J Phys-Condens Mat. 15 (2003) 4709. [ Links ]
4. M. Sliwinska-Bartkowiak et al., Stud Surf Sci Catal. 128 (2000) 141. [ Links ]
5. S. Varga et al., J. Colloid Interf Sci. 227 (2000) 223. [ Links ]
6. A. Chrzanowska, J. Comput Phys. 191 (2003) 265. [ Links ]
7. M. B. Sweatman, A. A. Atamas, and J. M. Leyssale, Journal OF Chemical Physics. 128 (2008) 064102. [ Links ]
8. M. B. Sweatman and N. Quirke, Molecular Simulation. 31 (2005) 667. [ Links ]
9. T. Kaneko, T. Mima, and K. Yasuoka, Chemical Physics Letters. 490 (2010) 165. [ Links ]
10. M. Schmidt, A. Fortini, and M. Dijkstra, Journal of Physics-Condensed Matter. 16 (2004) S4159. [ Links ]
11 . E. Diaz-Herrera, J. A. Moreno-Razo, and G. Ramirez-Santiago, Physical Review E. 70 (2004) 051601. [ Links ]
12. B. Coasne et al., Journal of Physical Chemistry B. 113 (2009) 13874. [ Links ]
13. H. Dominguez, M. P. Allen, and R. Evans, Molec. Phys. 96 (1999) 209. [ Links ]
14. M. Lupkowski and F. van Swol, J. Chem. Phys. 93 (1990) 737. [ Links ]
15. J. E. Hug, F. van Swol and C. F. Zukoski, Langmuir 11 (1995) 111. [ Links ]
16. M. Miyahara and K. E. Gubbins, J. Chem. Phys. 106 (1997) 2865. [ Links ]
17. M. W. Madox and K. E. Gubbins, J. Chem. Phys. 107 (1997) 9659. [ Links ]
18. J. K. Johnson, A. Z. Panagiotopoulos, and K. E. Gubbins, Molec. Phys. 81 (1994) 717. [ Links ]
19. M. Lisal, J. K. Brennan, and W. R. Smith, J. Chem. Phys. 124 (2006) 064712. [ Links ]
20. C. H. Turner, J. K. Johnson, and K. E. Gubbins, J. Chem. Phys. 114 (2001) 1851. [ Links ]
21. N. Hansen, S. Jakobtorweihen, and F. J. Keil, J. Chem. Phys. 122 (2005) 164705. [ Links ]
22 . S. Jakobtorweihen, N. Hansen, and F. J. Keil, J. Chem. Phys. 125 (2006) 224709. [ Links ]
23. K. E. Gubbins, Y-C. Liu, J. D. Moore, and J. C. Palmer, Phys. Chem. Chem. Phys. 13 (2011) 58. [ Links ]
24. C. H. Turner et al., Molecular Simulation. 34 (2008) 119. [ Links ]
25. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Claredon Press, Oxford, 1993). [ Links ]
]]>