Molecular dynamics simulation of ice at constant volume

1988 ◽  
Vol 89 (7) ◽  
pp. 4313-4314 ◽  
Author(s):  
J. A. Kerr ◽  
J. Kiefer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Constant Volume ◽  
Dynamics Simulation

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

2015 ◽  
Vol 29 (14) ◽  
pp. 1550091 ◽  
Author(s):  
Ü. Akdere
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulation ◽  
Silver Chloride ◽  
Linear Thermal Expansion ◽  
Anomalous Behavior ◽  
Heat Capacities ◽  
Constant Volume ◽  
Dynamics Simulation ◽  
Liquid Phases

Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume–energy (NVE) and constant pressure–temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.

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