Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite

2018 ◽  
Vol 148 (22) ◽  
pp. 222832 ◽  
Author(s):  
Filip Moučka ◽  
Jiří Kolafa ◽  
Martin Lísal ◽  
William R. Smith
Keyword(s):  
Molecular Simulation ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Halide ◽  
Alkaline Earth Metal ◽  
Aqueous Electrolytes ◽  
Chemical Potentials

Selective oxidative coupling of methane over supported alkaline earth metal halide catalysts

1989 ◽  
Vol 50 (1) ◽  
pp. 223-236 ◽  
Author(s):  
K. Fujimoto ◽  
S. Hashimoto ◽  
K. Asami ◽  
K. Omata ◽  
H. Tominaga
Keyword(s):  
Oxidative Coupling ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Oxidative Coupling Of Methane ◽  
Metal Halide ◽  
Alkaline Earth Metal

scholarly journals Complexation of Alkali and Alkaline-Earth Metal Cations at Spodumene-Saltwater Interfaces by Molecular Simulation: Impact on Oleate Adsorption

Minerals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 12
Author(s):  
Gonzalo R. Quezada ◽  
Pedro G. Toledo
Keyword(s):  
Molecular Simulation ◽  
Alkaline Earth ◽  
Froth Flotation ◽  
Earth Metal ◽  
Metal Cations ◽  
Lithium Aluminum ◽  
Alkaline Earth Metal ◽  
Environmentally Sustainable ◽  
Spodumene Flotation ◽  
Dynamics Simulations

Spodumene, a lithium aluminum inosilicate, is recovered by froth flotation using surfactants, so-called collectors. Therefore, the behavior and properties of the water-mineral interface in saline solutions are central. Here, molecular dynamics simulations are used to study the adsorption of alkali and alkaline-earth metal cations from concentrated solutions on the weakest (110) surface plane of negatively-charged spodumene. Results include the envelope density function of inner-sphere complexes for each cation and the density of complexes according to their adsorption contacts. Visualization of complexes for each cation is also included. Once the structure of the cation layers adsorbed on the surface of spodumene is defined, its role as a catalyst or barrier for adsorption of the spodumene collector in flotation is evaluated. The collector studied is the typical sodium oleate. The results show that oleate adsorption is poor and that the few adsorption contacts are mainly via cation bridges. The findings here indicate that molecular simulation can facilitate the search for effective collectors for environmentally sustainable spodumene flotation processes in saltwater.

Impact of Alkaline Earth Metal Doping on the Stability of Perovskite Solar Cells

2019 ◽  
Author(s):  
Nga Phung ◽  
Hans Köbler ◽  
Diego Di Girolamo ◽  
Thi Tuyen Ngo ◽  
Gabrielle Sousa e Silva ◽  
...  
Keyword(s):  
Solar Cells ◽  
Alkaline Earth ◽  
Perovskite Solar Cells ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Metal Doping ◽  
The Stability
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