scholarly journals Multicanonical methods, molecular dynamics, and Monte Carlo methods: Comparison for Lennard-Jones glasses

1998 ◽  
Vol 57 (3) ◽  
pp. 2553-2562 ◽  
Author(s):  
Kamal Bhattacharya ◽  
James Sethna
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Methods ◽  
Methods Comparison ◽  
Lennard Jones

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.

COMPARISON BETWEEN MOLECULAR DYNAMICS AND MONTE CARLO DESCRIPTIONS OF SOLID–LIQUID PHASE-TRANSITION OF LENNARD–JONES FLUIDS

2010 ◽  
Vol 21 (03) ◽  
pp. 349-363 ◽  
Author(s):  
A. S. MARTINS ◽  
C. X. S. SEIXAS ◽  
L. B. dos SANTOS ◽  
P. R. RIOS
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Evolution ◽  
Liquid Phase Transition ◽  
Monte Carlo Techniques ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Solid Liquid

Molecular dynamics and Monte Carlo techniques are employed for the study of Lennard–Jones fluids near the solid–liquid transition region. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the structural evolution and location of the transition (melting) temperature Tm.

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.

scholarly journals Application of Molecular Dynamics and Monte-Carlo Methods near the Critical Points

2020 ◽  
Vol 15 (2) ◽  
pp. 394-395
Author(s):  
N.K. Balabaev ◽  
V.D. Lakhno
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Critical Points ◽  
Monte Carlo Methods ◽  
Dna Melting

The applicability of molecular dynamics and Monte-Carlo methods near the phase transition is discussed on the example of DNA melting.

Computer Models of Rapid Solidification

1983 ◽  
Vol 21 ◽  
Author(s):  
G. H. Gilmer ◽  
J. Q. Broughton
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Crystal Growth ◽  
Ising Model ◽  
Monte Carlo Simulations ◽  
Rapid Solidification ◽  
Growth Rates ◽  
Maximum Growth ◽  
Computer Models ◽  
Lennard Jones

ABSTRACTWe discuss some recent simulations of crystal growth from the melt at large values of the undercooling. Molecular dynamics studies of the crystallization of a Lennard-Jones liquid and Monte Carlo simulations of the Ising model have together provided information on several aspects, including maximum growth rates, generation of vacancies and other defects, and impurity trapping.

MOLECULAR DYNAMICS AND MONTE CARLO METHODS APPLIED TO THE SIMULATION OF THIN FILMS GROWTH

1995 ◽  
Vol 06 (02) ◽  
pp. 211-222
Author(s):  
A.M. MAZZONE
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Comparative Study ◽  
Monte Carlo Methods ◽  
Computational Approaches ◽  
Ag Substrate

In our work a comparative study is made of molecular dynamics and Monte Carlo methods applied to the growth of a thin Fe epilayer on an Ag substrate. This comparison centres on the physics of the computational approaches and of the results.

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