scholarly journals Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14382-14390
Author(s):  
Stephen A. Wells ◽  
Naomi F. Cessford ◽  
Nigel A. Seaton ◽  
Tina Düren
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Interaction Potentials ◽  
Phase Selection ◽  
Early Stages ◽  
Metal Ligand

Clusters produced in simulations of MOF assembly at metal : ligand ratios of (a) 5 : 1 and (b) 1 : 1 with identical interaction potentials.

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

A Monte-Carlo Study of B2 Ordering and Precipitation on a Bcc Lattice

1995 ◽  
Vol 398 ◽  
Author(s):  
M. Athènes ◽  
P. Bellon ◽  
G. Martin ◽  
F. Haider
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binary Alloy ◽  
Monte Carlo Study ◽  
Atomic Mobility ◽  
Vacancy Mechanism ◽  
Exchange Frequency ◽  
Early Stages ◽  
Bcc Lattice ◽  
Good Agreement

ABSTRACTAtomistic Monte-Carlo simulations of precipitation and B2 ordering in a binary alloy on a BCC lattice via vacancy mechanism are presented. Evolution of simulated patterns is in good agreement with the experimentally observed morphologies. Moreover, it is observed that the very early stages of ordering are strongly dependent on atomic mobility parameters. Depending on the relative exchange frequency of vacancies with A and B atoms, two extreme regimes oiordering are identified, leading either to localized or delocalized ordering.

scholarly journals Enhancement of island size by dynamic substrate disorder in simulations of graphene growth

2016 ◽  
Vol 18 (22) ◽  
pp. 15102-15109 ◽  
Author(s):  
Gwilym Enstone ◽  
Peter Brommer ◽  
David Quigley ◽  
Gavin R. Bell
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Copper Foil ◽  
Island Growth ◽  
Island Size ◽  
Graphene Growth ◽  
Early Stages

We demonstrate a new mechanism in the early stages of sub-monolayer epitaxial island growth, using Monte Carlo simulations motivated by experimental observations on the growth of graphene on copper foil.

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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