Density Functional Theory Study on Carbon Dioxide Absorption into Aqueous Solutions of 2-Amino-2-methyl-1-propanol Using a Continuum Solvation Model

2011 ◽  
Vol 115 (14) ◽  
pp. 3079-3086 ◽  
Author(s):  
Hidetaka Yamada ◽  
Yoichi Matsuzaki ◽  
Takayuki Higashii ◽  
Shingo Kazama
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Continuum Solvation ◽  
Carbon Dioxide Absorption ◽  
Solvation Model ◽  
Functional Theory ◽  
Continuum Solvation Model

scholarly journals Modelling uranyl chemistry in liquid ammonia from density functional theory

2018 ◽  
Vol 54 (74) ◽  
pp. 10431-10434
Author(s):  
Nicolas Sieffert ◽  
Amol Thakkar ◽  
Michael Bühl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Ammonia ◽  
Continuum Solvation ◽  
Free Energies ◽  
Computationally Efficient ◽  
Solvation Model ◽  
Functional Theory ◽  
Continuum Solvation Model ◽  
Complexation Reactions

We developed a computationally-efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia.

Density functional theory study on the thermodynamics and mechanism of carbon dioxide capture by CaO and CaO regeneration

RSC Advances ◽  
2016 ◽  
Vol 6 (45) ◽  
pp. 39460-39468 ◽  
Author(s):  
Ze Sun ◽  
Jia Wang ◽  
Wei Du ◽  
Guimin Lu ◽  
Ping Li ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Bond Length ◽  
Density Functional ◽  
Carbon Dioxide Capture ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorbed Co

The bond length between the C atom in CO2 and O atom in CaO was about 1.39–1.42 Å, and the bond length of C–O in adsorbed CO2 was prolonged to 1.26–1.27 Å, while the O–C–O angle of adsorbed CO2 was about 129°.

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