On the computation of long-range interactions in fluids under confinement: application to pore systems with various types of spatial periodicity.
作者： Evangelia Pantatosaki , George K. Papadopoulos
DOI: 10.1063/1.2799986
关键词:
摘要: The problem of computing accurately the long-range Coulomb interactions in physical systems is investigated focusing mainly on atomistic simulation fluids sorbed porous solids. Several articles involving theory and computation charged are reviewed, order to explore possibility adapting or developing methodology field computer sorbate molecules inside nanostructures modeled through a three-dimensional (crystal frameworks), two-dimensional (slit-shaped pores), one-dimensional (cylindrical pores) replication their unit cell. For this reason we digitally reconstruct selected paradigms microporous structures which exhibit different spatial periodicities such as zeolite crystals MFI FAU type, graphitic slit-shaped pores, single-wall carbon nanotubes study sorption CO(2), N(2), H(2) via grand canonical Monte Carlo simulation; predicted data compared with experimental measurements found elsewhere. Suitable technical adjustments use conventional Ewald technique, whenever it possible, prove be effective electrostatic all categories studied work.
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sci-hub.se 参考文章(79)
Mois Ilia Aroyo, H Wondratschek, International tables for crystallography Kluwer. ,(2002)
Daan Frenkel, Berend Smit, Molecular Dynamics Simulations Understanding Molecular Simulation (Second Edition)#R##N#From Algorithms to Applications. pp. 63- 107 ,(2002) , 10.1016/B978-012267351-1/50006-7
Ch Baerlocher, Lynne B McCusker, David H Olson, Atlas of Zeolite Framework Types ,(2007)
R. M. Barrer, Zeolites and Clay Minerals As Sorbents and Molecular Sieves ,(1978)
Albert Roach Hibbs, Richard Phillips Feynman, Quantum Mechanics and Path Integrals ,(1965)
L. Song, Z. Sun, L. Duan, S. Jiang, L.V.C. Rees, Investigation of adsorption hysteresis in microporous materials Studies in Surface Science and Catalysis. ,vol. 154, pp. 1797- 1803 ,(2004) , 10.1016/S0167-2991(04)80711-0
Z. A. Rycerz, P. W. M. Jacobs, Ewald summation in the molecular dynamics simulation of large ionic systems : the cohesive energy Molecular Simulation. ,vol. 8, pp. 197- 213 ,(1992) , 10.1080/08927029208022476
D.E. Parry, The electrostatic potential in the surface region of an ionic crystal Surface Science. ,vol. 49, pp. 433- 440 ,(1975) , 10.1016/0039-6028(75)90362-3
J. A. Dunne, R. Mariwala, M. Rao, S. Sircar, R. J. Gorte, A. L. Myers, Calorimetric Heats of Adsorption and Adsorption Isotherms. 1. O2, N2, Ar, CO2, CH4, C2H6, and SF6 on Silicalite Langmuir. ,vol. 12, pp. 5888- 5895 ,(1996) , 10.1021/LA960495Z
J. C. SHELLEY, Boundary condition effects in simulations of water confined between planar walls Molecular Physics. ,vol. 88, pp. 385- 398 ,(1996) , 10.1080/00268979650026406