Combining IR Spectroscopy and Monte Carlo Simulations to Identify CO Adsorption Sites on Bimetallic Alloys

2019 ◽  
Vol 123 (13) ◽  
pp. 8406-8420 ◽  
Author(s):  
Sergio Manzi ◽  
Mariela A. Brites Helú ◽  
Wilfred T. Tysoe ◽  
Florencia C. Calaza
Keyword(s):  
Monte Carlo ◽  
Ir Spectroscopy ◽  
Monte Carlo Simulations ◽  
Co Adsorption ◽  
Bimetallic Alloys ◽  
Adsorption Sites

DFT Calculations and Monte Carlo Simulations of the Co-Adsorption of Hydrogen Atoms and Ethylidyne Species on Pt(111)

2001 ◽  
Vol 105 (36) ◽  
pp. 8550-8562 ◽  
Author(s):  
Sergei G. Podkolzin ◽  
Ramchandra M. Watwe ◽  
Qiliang Yan ◽  
Juan J. de Pablo ◽  
James A. Dumesic
Keyword(s):  
Monte Carlo ◽  
Dft Calculations ◽  
Monte Carlo Simulations ◽  
Co Adsorption ◽  
Hydrogen Atoms ◽  
Adsorption Of Hydrogen

Grand Canonical Monte Carlo Simulations for the Prediction of Adsorption Capacity of Hydrogen in MOFs

2007 ◽  
Vol 124-126 ◽  
pp. 1693-1696 ◽  
Author(s):  
Dong Hyun Jung ◽  
Dae Jin Kim ◽  
Tae Bum Lee ◽  
Ja Heon Kim ◽  
Seung Hoon Choi
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Grand Canonical Monte Carlo ◽  
Diverse Range ◽  
Adsorption Sites ◽  
Hydrogen Molecules ◽  
Grand Canonical

We performed grand canonical Monte Carlo simulations on the series of MOFs, that are Metal-Organic Frameworks having various organic linkers and nanocube frameworks, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The adsorption amounts of hydrogen molecules showed diverse range according to the variation of parameter values. This indicated that the hydrogen adsorption was sensitive to the values of parameters corresponding to the non-bonding interactions. The optimization of the parameters was done to fit the experimental results at 77 K. After the parameterization of the potential function, we adopted this condition to predict the adsorption amount of hydrogen molecules on IRMOF-3, which has NH2 group as the substituent of hydrogen bonded to benzene ring. The calculation results showed good agreement with experimental adsorptions and we analyzed the adsorption sites of each MOF and the relationship between the adsorption characteristics and the hydrogen uptake capacity.

scholarly journals Effects of Pore Connectivity on the Sorption of Fluids in Nanoporous Material: Ethane and CO2 Sorption in Silicalite

2021 ◽  
Vol 5 (3) ◽  
pp. 55
Author(s):  
Siddharth Gautam ◽  
David R. Cole
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Space ◽  
Gas Storage ◽  
Nanoporous Materials ◽  
Nanoporous Material ◽  
Pore Connectivity ◽  
Guest Molecules ◽  
Adsorption Sites ◽  
Co2 Sorption

Adsorption of fluids in nanoporous materials is important for several applications including gas storage and catalysis. The pore network in natural, as well as engineered, materials can exhibit different degrees of connectivity between pores. While this might have important implications for the sorption of fluids, the effects of pore connectivity are seldom addressed in the studies of fluid sorption. We have carried out Monte Carlo simulations of the sorption of ethane and CO2 in silicalite, a nanoporous material characterized by sub-nanometer pores of different geometries (straight and zigzag channel like pores), with varied degrees of pore connectivity. The variation in pore connectivity is achieved by selectively blocking some pores by loading them with methane molecules that are treated as a part of the rigid nanoporous matrix in the simulations. Normalized to the pore space available for adsorption, the magnitude of sorption increases with a decrease in pore connectivity. The increased adsorption in the systems where pore connections are removed by blocking them is because of additional, albeit weaker, adsorption sites provided by the blocker molecules. By selectively blocking all straight or zigzag channels, we find differences in the absorption behavior of guest molecules in these channels.

scholarly journals Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption Studied by Kinetic Monte Carlo Simulations

Minerals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 468
Author(s):  
Jonas Schabernack ◽  
Inna Kurganskaya ◽  
Cornelius Fischer ◽  
Andreas Luttge
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Aluminum Surface ◽  
Mineral Surfaces ◽  
Crystal Surfaces ◽  
Natural Systems ◽  
Adsorption Sites ◽  
Different Types ◽  
Kinetic Monte Carlo Simulations

Mechanistic understanding and prediction of solute adsorption from fluids onto mineral surfaces is relevant for many natural and technical processes. Mineral surfaces in natural systems are often exposed to fluids at non-equilibrium conditions resulting in surface dissolution reactions. Such reactions cause the formation of surface nanotopography and, consequently, the exposure of different types of surface atoms. The quantitative effect of nanotopography on the efficiency of adsorption reactions at crystal surfaces is not known. Using kinetic Monte Carlo simulations, we combined a model of muscovite (001) face dissolution with a consequent model of radionuclide adsorption on the rough mineral surface. The model considers three different adsorption sites based on the muscovite surface cations: silicon, tetrahedral, and octahedral aluminum. Two different nanotopography configurations are investigated, both showing similar adsorption behavior. Octahedral aluminum surface atoms defined by having the highest reactivity toward adsorption are exposed solely on steps and pits on the muscovite (001) face. Thus, their availability directly depends on the surface nanotopography. The model results show the need for a more precise parameterization of surface site-specific adsorption, taking into account the coordination of the involved surface cation such as kink, step, or terrace sites.

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.

MONTE CARLO SIMULATIONS OF ELECTRON DRIFT VELOCITIES IN THE NOBLE GASES AND THEIR MIXTURES

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-63-C7-64
Author(s):  
A. J. Davies ◽  
J. Dutton ◽  
C. J. Evans ◽  
A. Goodings ◽  
P.K. Stewart
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Noble Gases ◽  
Electron Drift
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