Quantum and statistical mechanical studies of liquids. 12. Simulation of liquid ethanol including internal rotation

1981 ◽  
Vol 103 (2) ◽  
pp. 345-350 ◽  
Author(s):  
William L. Jorgensen
Keyword(s):  
Internal Rotation ◽  
Statistical Mechanical ◽  
Mechanical Studies

Statistical mechanical studies of Al rich Al–Cu melts

2020 ◽  
Vol 550 ◽  
pp. 123901 ◽  
Author(s):  
Raj Kumar Mishra ◽  
R. Lalneihpuii ◽  
R. Venkatesh
Keyword(s):  
Statistical Mechanical ◽  
Mechanical Studies

scholarly journals Supercritical Fluid Phase Separations Induced by Chemical Reactions

1997 ◽  
Vol 499 ◽  
Author(s):  
Francis H. Ree ◽  
James A. Viecelli
Keyword(s):  
High Pressure ◽  
Phase Separation ◽  
Supercritical Fluid ◽  
Chemical Reactions ◽  
Fluid Phase ◽  
Reactive System ◽  
Phase Separations ◽  
Rich Phase ◽  
Statistical Mechanical ◽  
Mechanical Studies

ABSTRACTStatistical mechanical studies predict that a chemically reactive system containing species composed of C, H, N, O atoms can exhibit a phase separation into a N2-rich and a N2-poor phase. The present work is concerned with the effect of the fluid phase separation upon addition of F atoms to the system. Our study shows that F atoms mainly appear as a constituent of HF in a N2-poor fluid phase up to a certain pressure beyond which they occur as CF4 in a N2-rich phase and that the phase separation may be abrupt in a thermodynamic sense. The pressure at the phase boundary can occur at about 30 GPa at 3000 K and about 10 GPa to 20 GPa at 1000 K. Some of these ranges may be accessible by present-day experimental high-pressure techniques. We discuss implications of this study to detonation physics.

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