Atomistic simulations of the FeK-edge EXAFS in FeF3using molecular dynamics and reverse Monte Carlo methods

2016 ◽  
Vol 91 (10) ◽  
pp. 104001 ◽  
Author(s):  
Inga Jonane ◽  
Janis Timoshenko ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Methods ◽  
Atomistic Simulations ◽  
Reverse Monte Carlo

Atomic cluster arrangements in Reverse Monte Carlo and Molecular Dynamics structural models of binary Cu–Zr Metallic Glasses

2011 ◽  
Vol 19 (5) ◽  
pp. 657-661 ◽  
Author(s):  
G.A. Almyras ◽  
D.G. Papageorgiou ◽  
Ch.E. Lekka ◽  
N. Mattern ◽  
J. Eckert ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Metallic Glasses ◽  
Structural Models ◽  
Atomic Cluster ◽  
Reverse Monte Carlo

SIMULATION OF NEMATIC FREE SURFACES

1999 ◽  
Vol 10 (02n03) ◽  
pp. 431-443 ◽  
Author(s):  
ENRIQUE DE MIGUEL ◽  
ELVIRA MARTÍN DEL RÍO
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Free Surface ◽  
Monte Carlo Methods ◽  
Hard Core ◽  
Free Surfaces ◽  
Model Liquid ◽  
Theoretical Predictions ◽  
Homeotropic Orientation ◽  
Simulation Results

Molecular dynamics and Monte Carlo methods are applied to study the liquid free surfaces in model liquid crystals. The simulation results suggest that the attractive interactions promote parallel alignment of the molecules at the nematic free surface in the Gay–Berne model, in agreement with theoretical predictions. A change in the orientation from planar to homeotropic is observed and explained in terms of a competing effect between attractive and repulsive interactions. Finally, the simulation results give clear evidence that the hard-core repulsions favor homeotropic orientation at the nematic free surface, in agreement with most theories.

Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4(A = Ca, Sr, Ba) WL3-edge EXAFS spectra

2016 ◽  
Vol 91 (11) ◽  
pp. 114001 ◽  
Author(s):  
Aleksandr Kalinko ◽  
Matthias Bauer ◽  
Janis Timoshenko ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
Exafs Spectra

scholarly journals SIMULATION AND CHARACTERIZATION OF RANDOM SYSTEMS OF HARD PARTICLES

2011 ◽  
Vol 21 (4) ◽  
pp. 41 ◽  
Author(s):  
Dietrich Stoyan
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Methods ◽  
Random Systems ◽  
Statistical Characteristics ◽  
Topological Descriptors ◽  
Hard Particles

This paper surveys methods for the simulation of random systems of hard particles, namely sedimentation and collective rearrangement algorithms, molecular dynamics, and Monte Carlo methods such as the Metropolis­ Hastings algorithm. Furthermore, some set-theoretic statistical characteristics are discussed: the covariance and topological descriptors such as specific connectivity numbers and Meck.e's morphological functions.

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