Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics

2005 ◽  
Vol 123 (9) ◽  
pp. 094507 ◽  
Author(s):  
Zhong-Zhi Yang ◽  
Xin Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanics ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Alkaline Earth Metal ◽  
Electronegativity Equalization Method ◽  
Dynamics Simulations ◽  
Atom Bond

scholarly journals Molecular dynamics simulations of alkaline earth metal ions binding to DNA reveal ion size and hydration effects

2020 ◽  
Vol 22 (10) ◽  
pp. 5584-5596 ◽  
Author(s):  
Makenzie Provorse Long ◽  
Serra Alland ◽  
Madison E. Martin ◽  
Christine M. Isborn
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Size Dependent ◽  
Alkaline Earth Metal Ions ◽  
Dynamics Simulations ◽  
Ion Size

Classical molecular dynamics simulations reveal size-dependent trends of alkaline earth metal ions binding to DNA are due to ion size and hydration behavior.

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.

Ultrafine Na-4-mica:  Uptake of Alkali and Alkaline Earth Metal Cations by Ion Exchange

Langmuir ◽  
2004 ◽  
Vol 20 (12) ◽  
pp. 4920-4925 ◽  
Author(s):  
Tatsuya Kodama ◽  
Masahito Ueda ◽  
Yumiko Nakamuro ◽  
Ken-ichi Shimizu ◽  
Sridhar Komarneni
Keyword(s):  
Ion Exchange ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Alkaline Earth Metal
Sign in / Sign up

Export Citation Format

Share Document