Understanding the Structure of Aqueous Cesium Chloride Solutions by Combining Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling

2009 ◽  
Vol 113 (31) ◽  
pp. 10760-10769 ◽  
Author(s):  
Viktória Mile ◽  
László Pusztai ◽  
Hector Dominguez ◽  
Orest Pizio
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Cesium Chloride ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
Chloride Solutions ◽  
Dynamics Simulations

Reverse Monte Carlo modeling of ion conducting network glasses: An evaluation based on molecular dynamics simulations

2010 ◽  
Vol 12 (35) ◽  
pp. 10444 ◽  
Author(s):  
Christian R. Müller ◽  
Vindu Kathriarachchi ◽  
Michael Schuch ◽  
Philipp Maass ◽  
Valeri G. Petkov
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
Ion Conducting ◽  
Dynamics Simulations ◽  
Network Glasses

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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