Monte Carlo Simulations for Water Adsorption in Porous Materials: Best Practices and New Insights

Conventional quantitative X-ray microanalysis in the scanning electron microscope or in the electron microprobe is valid for specimens of bulk homogeneous composition and with flat and polished surfaces. Quantitative methods, using X-ray microanalysis and Monte Carlo simulations of electron trajectories in solids, have been developed for the chemical analysis of spherical inclusions embedded in a matrix and for multilayered specimens. In this paper, the effect of porosity and of the size of the pores are investigated concerning their effect on X-ray emission using Monte Carlo simulation of electron trajectories in solids since porous materials are of great technological importance.This new Monte Carlo program uses elastic Mott cross-sections to compute electron trajectories and the Joy & Luo modification of the continuous Bethe law of energy loss and the details are given elsewhere. This program assumes that all the pores are spherical and have the same size.

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Lattice model of adsorption in disordered porous materials: Mean-field density functional theory and Monte Carlo simulations

Physical Review E ◽

10.1103/physreve.65.011202 ◽

2001 ◽

Vol 65 (1) ◽

Cited By ~ 53

Author(s):

L. Sarkisov ◽

P. A. Monson

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Porous Materials ◽

Lattice Model ◽

Density Functional ◽

Mean Field ◽

Functional Theory ◽

Field Density

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Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

Journal of Chemical Theory and Computation ◽

10.1021/ct3003699 ◽

2012 ◽

Vol 8 (7) ◽

pp. 2336-2343 ◽

Cited By ~ 29

Author(s):

Jihan Kim ◽

Berend Smit

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Porous Materials ◽

Gas Molecules

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Monte Carlo Simulations of Water Adsorption Isotherms in Silicalite and Dealuminated Zeolite Y

Journal of Chemical Theory and Computation ◽

10.1021/ct049896e ◽

2005 ◽

Vol 1 (3) ◽

pp. 453-458 ◽

Cited By ~ 40

Author(s):

Matthieu Fleys ◽

Robert W. Thompson

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Adsorption Isotherms ◽

Water Adsorption ◽

Zeolite Y

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X-ray microanalysis of porous materials using Monte Carlo simulations

Scanning ◽

10.1002/sca.20259 ◽

2011 ◽

Vol 33 (3) ◽

pp. 126-134 ◽

Cited By ~ 3

Author(s):

Dominique Poirier ◽

Raynald Gauvin

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Porous Materials ◽

X Ray

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Low-voltage EDS of magnesium ferrite Dendrites in a FEG-SEM

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100164854 ◽

1996 ◽

Vol 54 ◽

pp. 478-479

Author(s):

Matthew T. Johnson ◽

Ian M. Anderson ◽

Jim Bentley ◽

C. Barry Carter

Keyword(s):

Monte Carlo ◽

Quantitative Analysis ◽

Monte Carlo Simulations ◽

Cross Section ◽

Spatial Resolution ◽

Low Voltage ◽

Magnesium Ferrite ◽

X Ray ◽

Interaction Volume ◽

Ferrite Spinel

Energy-dispersive X-ray spectrometry (EDS) performed at low (≤ 5 kV) accelerating voltages in the SEM has the potential for providing quantitative microanalytical information with a spatial resolution of ∼100 nm. In the present work, EDS analyses were performed on magnesium ferrite spinel [(MgxFe1−x)Fe2O4] dendrites embedded in a MgO matrix, as shown in Fig. 1. spatial resolution of X-ray microanalysis at conventional accelerating voltages is insufficient for the quantitative analysis of these dendrites, which have widths of the order of a few hundred nanometers, without deconvolution of contributions from the MgO matrix. However, Monte Carlo simulations indicate that the interaction volume for MgFe2O4 is ∼150 nm at 3 kV accelerating voltage and therefore sufficient to analyze the dendrites without matrix contributions.Single-crystal {001}-oriented MgO was reacted with hematite (Fe2O3) powder for 6 h at 1450°C in air and furnace cooled. The specimen was then cleaved to expose a clean cross-section suitable for microanalysis.

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