Efficient Storage and Recall of Slag Thermochemical Properties for Use in Multiphysics Models

Author(s):  
Johannes H. Zietsman
2020 ◽  
Author(s):  
Nayyereh hatefi ◽  
William Smith

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>


2019 ◽  
Vol 4 (2) ◽  
pp. 207-220
Author(s):  
김기수 ◽  
Yukun Hahm ◽  
장유림 ◽  
Jaejin Yi ◽  
HONGHOI KIM

2002 ◽  
Author(s):  
David V. Oliver ◽  
Roy V. Ladner ◽  
Frank P. McCreedy ◽  
Ruth A. Wilson

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