Structural changes in nanoporous solids due to fluid adsorption: thermodynamic analysis and Monte Carlo simulations

2008 ◽  
pp. 3275 ◽  
Author(s):  
Marie Jeffroy ◽  
Alain H. Fuchs ◽  
Anne Boutin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Thermodynamic Analysis ◽  
Structural Changes ◽  
Nanoporous Solids

THE ORIENTATIONAL AND STRUCTURAL PROPERTIES OF N2 and N2–AR SOLIDS AT HIGH PRESSURE

1999 ◽  
Vol 10 (02n03) ◽  
pp. 445-453 ◽  
Author(s):  
E. P. VAN KLAVEREN ◽  
J. P. J. MICHELS ◽  
J. A. SCHOUTEN
Keyword(s):  
High Pressure ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Structural Changes ◽  
Orientational Order ◽  
Large Degree ◽  
Intermolecular Contact ◽  
Complicated Structure ◽  
Tetragonal Modification ◽  
Ε Phase

The high pressure phases of N 2 and N 2–Ar mixed solids at 7 GPa have been investigated using Monte Carlo simulations. Orientational order parameters and displacements of the molecules with respect to the positions of the space group were calculated. These tools provide an appropriate way to study these solids. In the ε* phase, the displacement Δ of the e sites was found to be 0.05 Å. In the [Formula: see text] phase, the orientational confinement to a disk of the N 2 molecules at the c sites increases with Ar concentration. Within this disk, the distribution is nonuniform, even at high temperatures. The orientationally ordered disk molecules show a displacement along the line of closest intermolecular contact. For the tetragonal modification of the [Formula: see text] phase, the c axis is perpendicular to these ordered and displaced disks. At high Ar concentrations, the [Formula: see text] phase shows a large degree of alignment of the disk molecules. In this phase, the equilibrium positions show a complicated structure. Therefore, there are small but significant structural changes between the [Formula: see text], [Formula: see text] and [Formula: see text] phases.

Grid Super-Computable General Equilibrium Models

2011 ◽  
pp. 177-238
Author(s):  
Joe Kelley
Keyword(s):  
Monte Carlo ◽  
General Equilibrium ◽  
Monte Carlo Simulations ◽  
Computable General Equilibrium ◽  
Large Scale ◽  
Structural Changes ◽  
Computable General Equilibrium Model ◽  
Stochastic Simulations ◽  
Economic Policies ◽  
Computable General Equilibrium Models

We sketch a large-scale computable general equilibrium model of the macroeconomy that includes modern features such as financial derivatives. This model can be used to examine proposed new economic policies that involve large structural changes in the economy. To simulate and study the model, considerable computational power is required for extensive Monte Carlo simulations. We propose using a grid supercomputer to do these Monte Carlo simulations so that the results can be obtained in a reasonable amount of time. To evaluate the new policy, the supercomputer will run two sets of Monte Carlo simulations: (1) Baseline (2) Supercharged. Both sets contain trillions of stochastic simulations. After running both the baseline and supercharged simulations, the social welfare in the two possible scenarios can be compared to see if economic welfare was improved by the proposed supercharged economic policy.

Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions

2015 ◽  
Vol 17 (14) ◽  
pp. 8792-8801 ◽  
Author(s):  
Aleš Vítek ◽  
D. J. Arismendi-Arrieta ◽  
R. Rodríguez-Cantano ◽  
R. Prosmiti ◽  
P. Villarreal ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Monte Carlo Simulations ◽  
Structural Changes ◽  
Water Clusters ◽  
Parallel Tempering

Phase-diagram of the Ar(H2O)20 cluster from classical parallel-tempering Monte Carlo simulations. Structural changes occur at the indicated A, B and C regions.

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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