Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory

2020 ◽  
Vol 120 (23) ◽  
Author(s):  
Yanqiang Han ◽  
Jinyun Liu ◽  
Jinjin Li
Keyword(s):  
Molecular Structure ◽  
Carbon Dioxide ◽  
Perturbation Theory ◽  
High Pressures ◽  
Solid Carbon ◽  
Solid Carbon Dioxide ◽  
High Pressures And Temperatures ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

The influence of pressure on the equilibrium between carbon dioxide and air

1952 ◽  
Vol 214 (1116) ◽  
pp. 61-71 ◽  
Keyword(s):  
Carbon Dioxide ◽  
Gas Phase ◽  
High Pressures ◽  
Solid Phase ◽  
Volatile Component ◽  
Solid Carbon ◽  
Solid Carbon Dioxide ◽  
Phase Rule ◽  
Compressed Gas ◽  
General Phase

The equilibrium between solid carbon dioxide and air has been examined at pressures from atmospheric to 200 atm and at temperatures from ─110 to ─196° C. At the lower temperatures and higher pressures within this range the air was condensed to the liquid state. The concentration of carbon dioxide in the mixed phase, particularly at high pressures and the lowest temperatures, was found to be many times greater than would be expected from Dalton’s law, even when modified by Poynting’s relation for the effect of the compressed gas phase. Under extreme conditions the deviation was more than a thousandfold. The behaviour of this system is shown, by general phase-rule considerations, to be consistent with that of a binary system in the neighbourhood of the critical point of the more volatile component when the second component separates as the solid phase.

scholarly journals Ab initio-enabled phase transition prediction of solid carbon dioxide at ultra-high temperatures

RSC Advances ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 236-243 ◽  
Author(s):  
Lei Huang ◽  
Yanqiang Han ◽  
Xiao He ◽  
Jinjin Li
Keyword(s):  
Phase Transition ◽  
Carbon Dioxide ◽  
Ab Initio ◽  
Phase Behavior ◽  
High Pressures ◽  
Solid Phase ◽  
Chemical Species ◽  
Solid Carbon ◽  
Solid Carbon Dioxide ◽  
Transition Prediction

Carbon dioxide is one of the fundamental chemical species on Earth, but its solid-phase behavior at high pressures is still far from well understood and some phases remain uncertain or unknown, which increases the challenge to predict its structures.

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