CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach

2013 ◽  
Vol 15 (32) ◽  
pp. 13538 ◽  
Author(s):  
Yuhua Duan ◽  
Heriberto Pfeiffer ◽  
Bingyun Li ◽  
Issis C. Romero-Ibarra ◽  
Dan C. Sorescu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co2 Capture ◽  
Experimental Approach ◽  
Lithium Silicates

On the use of speciation techniques and ab initio modelling to understand tetravalent actinide behavior in a biological medium: AnIVDTPA case

2016 ◽  
Vol 45 (9) ◽  
pp. 3759-3770 ◽  
Author(s):  
J. Aupiais ◽  
L. Bonin ◽  
C. Den Auwer ◽  
P. Moisy ◽  
B. Siberchicot ◽  
...  
Keyword(s):  
Ab Initio ◽  
Experimental Approach ◽  
Biological Medium ◽  
Tetravalent Actinide

DTPA-AnIV complex: modelling and experimental approach.

Kinetic Model for CO2 Capture by Lithium Silicates

2020 ◽  
Vol 124 (37) ◽  
pp. 20506-20515
Author(s):  
Anthony Vallace ◽  
Simon Brooks ◽  
Charles Coe ◽  
Michael A. Smith
Keyword(s):  
Kinetic Model ◽  
Co2 Capture ◽  
Lithium Silicates

scholarly journals Ab Initio Study of CO2 Capture Mechanisms in Monoethanolamine Aqueous Solution: Reaction Pathways from Carbamate to Bicarbonate

2013 ◽  
Vol 37 ◽  
pp. 400-406 ◽  
Author(s):  
Yoichi Matsuzaki ◽  
Hidetaka Yamada ◽  
Firoz A. Chowdhury ◽  
Takayuki Higashii ◽  
Shingo Kazama ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Co2 Capture ◽  
Reaction Pathways ◽  
Ab Initio Study ◽  
Solution Reaction

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Experimental Approach ◽  
Molecular Organization ◽  
Self Assembled Monolayers ◽  
Density Functionals ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.

Are the elusive ions mercaptomethyl(-CH2SH), hydroxymethyl(-CH2OH), and aminomethyl(-CH2NH2) detectable in the gas phase? A joint ab initio/experimental approach

1989 ◽  
Vol 111 (21) ◽  
pp. 8112-8115 ◽  
Author(s):  
Kevin M. Downard ◽  
John C. Sheldon ◽  
John H. Bowie ◽  
David E. Lewis ◽  
Roger N. Hayes
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Experimental Approach

On the CO2 Capture in Water-Free Monoethanolamine Solution: An ab Initio Molecular Dynamics Study

2013 ◽  
Vol 117 (19) ◽  
pp. 5971-5977 ◽  
Author(s):  
Bo Han ◽  
Yubao Sun ◽  
Maohong Fan ◽  
Hansong Cheng
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Co2 Capture ◽  
Ab Initio Molecular Dynamics
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