Prediction of Glass Formation in Heavy Metal Fluoride Systems by Molecular Dynamics Simulation

1991 ◽  
Vol 32-33 ◽  
pp. 125-130 ◽  
Author(s):  
D.R. MacFarlane ◽  
S. Inoue ◽  
J.O. Browne ◽  
A. Uhlherr
Keyword(s):  
Molecular Dynamics ◽  
Heavy Metal ◽  
Molecular Dynamics Simulation ◽  
Glass Formation ◽  
Dynamics Simulation ◽  
Metal Fluoride ◽  
Heavy Metal Fluoride

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

2009 ◽  
Vol 97 (7) ◽  
Author(s):  
Magali Duvail ◽  
Paola D'Angelo ◽  
Marie-Pierre Gaigeot ◽  
Pierre Vitorge ◽  
Riccardo Spezia
Keyword(s):  
Molecular Dynamics ◽  
Heavy Metal ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution Function ◽  
First Principles ◽  
Dynamics Simulation ◽  
Heavy Metal Cations ◽  
Structure And Dynamics ◽  
Water Solvent

AbstractIn this paper we show how molecular dynamics simulation can improve comprehension of structure and dynamics of water solvent around heavy cations. In particular, metal-water radial distribution function obtained from molecular dynamics can be used into EXAFS equation to improve the experimental signal fitting. Here we show results on structure and dynamics of Co

Experimental and molecular dynamics simulation study on the glass formation of Cu–Zr–Al alloys

2019 ◽  
Vol 6 (4) ◽  
pp. 045202 ◽  
Author(s):  
Luis César R Aliaga ◽  
Lucas V P C Lima ◽  
Guilherme M B Domingues ◽  
Ivan N Bastos ◽  
Giorgos A Evangelakis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Glass Formation ◽  
Al Alloys ◽  
Dynamics Simulation
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