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

AIChE Journal ◽  
2021 ◽  
Author(s):  
Archit Datar ◽  
Matthew Witman ◽  
Li‐Chiang Lin
Keyword(s):  
Monte Carlo ◽  
Best Practices ◽  
Monte Carlo Simulations ◽  
Porous Materials ◽  
Water Adsorption

Modelling water adsorption on Au(210) surfaces: II. Monte Carlo simulations

2008 ◽  
Vol 612 (2) ◽  
pp. 179-185 ◽  
Author(s):  
Rodrigo S. Neves ◽  
Artur J. Motheo ◽  
Rui P.S. Fartaria ◽  
Fernando M.S. Silva Fernandes
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Water Adsorption

Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite

2006 ◽  
Vol 90 (1-3) ◽  
pp. 293-298 ◽  
Author(s):  
Chen E. Ramachandran ◽  
Shaji Chempath ◽  
Linda J. Broadbelt ◽  
Randall Q. Snurr
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Water Adsorption

scholarly journals X-Ray Microanalysis of Porous Materials Using Monte Carlo Simulations

2006 ◽  
Vol 12 (S02) ◽  
pp. 852-853 ◽  
Author(s):  
D Poirier ◽  
R Gauvin ◽  
RA L Drew
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Porous Materials ◽  
X Ray

Extended abstract of a paper presented at Microscopy and Microanalysis 2006 in Chicago, Illinois, USA, July 30 – August 3, 2006

X-Ray Emission of Porous Materials In The Scanning Electron Microscope Computed Using Monte Carlo Simulations

1997 ◽  
Vol 3 (S2) ◽  
pp. 883-884 ◽  
Author(s):  
Raynald Gauvin
Keyword(s):  
Monte Carlo ◽  
Electron Microscope ◽  
Scanning Electron Microscope ◽  
Monte Carlo Simulations ◽  
Porous Materials ◽  
Cross Sections ◽  
Quantitative Methods ◽  
Electron Trajectories ◽  
X Ray ◽  
Scanning Electron

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.

X-ray microanalysis of porous materials using Monte Carlo simulations

Scanning ◽  
2011 ◽  
Vol 33 (3) ◽  
pp. 126-134 ◽  
Author(s):  
Dominique Poirier ◽  
Raynald Gauvin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Porous Materials ◽  
X Ray

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

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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