Molecular Dynamics Simulation of Hydrogen Fluoride Mixtures with 1-Ethyl-3-methylimidazolium Fluoride:  A Simple Model for the Study of Structural Features†

2006 ◽  
Vol 110 (8) ◽  
pp. 3504-3510 ◽  
Author(s):  
M. Salanne ◽  
C. Simon ◽  
P. Turq
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simple Model ◽  
Hydrogen Fluoride ◽  
Structural Features ◽  
Dynamics Simulation

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Кинетика ранних стадий распада в разбавленном ОЦК-сплаве Fe-Сu-Ni-Al: MC + MD-моделирование

2019 ◽  
Vol 61 (4) ◽  
pp. 724
Author(s):  
И.Н. Карькин ◽  
Л.Е. Карькина ◽  
Ю.Н. Горностырев ◽  
А.П. Коржавый
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Surface Layer ◽  
Molecular Dynamics Simulation ◽  
Structural Features ◽  
Al Alloys ◽  
Decomposition Kinetics ◽  
Dynamics Simulation ◽  
Combined Approach ◽  
Cu Nanoparticles

AbstractA combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy Fe–1.5Cu–2Ni–1.5Al (at %) alloy is studied. It is shown that the formation of Cu nanoparticles surface-enriched with Ni and Al (coprecipitation mode) includes several stages: (i) the formation of clusters consisting of several Cu atoms, (ii) their enrichment with Ni and Al atoms, and (iii) redistribution of Ni and Al atoms with the formation of a surface layer providing stabilization of Cu nanoparticles. Observed structural features of segregations and their stability in Fe–Cu–Ni–Al alloys is discussed.

Structural features of Li2O–V2O5–B2O3 glasses: Experiment and molecular dynamics simulation

2020 ◽  
Vol 545 ◽  
pp. 120253
Author(s):  
N.S. Saetova ◽  
A.A. Raskovalov ◽  
B.D. Antonov ◽  
T.A. Denisova ◽  
N.A. Zhuravlev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Features ◽  
Dynamics Simulation
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