Hydration structure in concentrated aqueous lithium chloride solutions: A reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data

2012 ◽  
Vol 137 (20) ◽  
pp. 204503 ◽  
Author(s):  
I. Harsányi ◽  
L. Pusztai
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Lithium Chloride ◽  
Diffraction Data ◽  
Reverse Monte Carlo ◽  
Chloride Solutions ◽  
Hydration Structure ◽  
Dynamics Simulations

Phase transitions in tridymite studied using ‘Rigid Unit Mode’ theory, Reverse Monte Carlo methods and molecular dynamics simulations

2000 ◽  
Vol 64 (2) ◽  
pp. 267-283 ◽  
Author(s):  
M. T. Dove ◽  
A. K. A. Pryde ◽  
D. A. Keen
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Phase Transitions ◽  
High Temperature ◽  
Molecular Dynamics Simulations ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
Reverse Monte Carlo ◽  
Mode Theory ◽  
Dynamics Simulations

AbstractThe phase transitions in tridymite and the nature of the high-temperature phase are investigated using a combination of Rigid Unit Mode theory, neutron total scattering measurements analysed using the Reverse Monte Carlo method, and molecular dynamics simulations. The unusually large number of phase transitions in tridymite can be explained within the Rigid Unit Mode theory. The Rigid Unit Mode theory also gives an interpretation of the disordered high-temperature phase as revealed by the neutron scattering data and the molecular dynamics simulations. There is a close correspondence between the structure of the disordered high-temperature phase of tridymite and that of β-cristobalite.

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