Solvation of Magnesium Dication: Molecular Dynamics Simulation and Vibrational Spectroscopic Study of Magnesium Chloride in Aqueous Solutions

2010 ◽  
Vol 114 (15) ◽  
pp. 5141-5148 ◽  
Author(s):  
Karen M. Callahan ◽  
Nadia N. Casillas-Ituarte ◽  
Martina Roeselová ◽  
Heather C. Allen ◽  
Douglas J. Tobias
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Spectroscopic Study ◽  
Magnesium Chloride ◽  
Dynamics Simulation

Molecular Dynamics Simulation of the Aggregation Patterns in Aqueous Solutions of Bile Salts at Physiological Conditions

2015 ◽  
Vol 119 (51) ◽  
pp. 15631-15643 ◽  
Author(s):  
Fatmegyul Mustan ◽  
Anela Ivanova ◽  
Galia Madjarova ◽  
Slavka Tcholakova ◽  
Nikolai Denkov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Bile Salts ◽  
Dynamics Simulation ◽  
Physiological Conditions

Structural Properties of Aqueous Solutions at the (100) and (101) Goethite Surfaces by Molecular Dynamics Simulation

Langmuir ◽  
2018 ◽  
Vol 34 (48) ◽  
pp. 14498-14510 ◽  
Author(s):  
Louise J. Criscenti ◽  
Tuan A. Ho ◽  
David Hart
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Structural Properties ◽  
Dynamics Simulation

Structures of Cationic and Anionic Polyelectrolytes in Aqueous Solutions: The Sign Effect

Soft Matter ◽  
2022 ◽  
Author(s):  
Chengjiang Lin ◽  
Hao Wei ◽  
Hongfei Li ◽  
Xiaozheng Duan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Dynamics Simulation ◽  
Solvation Effects ◽  
Cationic Polyelectrolytes ◽  
Sign Effect

In this study, we use molecular dynamics simulation to explore the structures of anionic and cationic polyelectrolytes in aqueous solutions. We first confirm the significantly stronger solvation effects of single...

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

scholarly journals Molecular Dynamics Simulation Study of the Early Stages of Nucleation of Iron Oxyhydroxide Nanoparticles in Aqueous Solutions

2015 ◽  
Vol 119 (33) ◽  
pp. 10630-10642 ◽  
Author(s):  
Hengzhong Zhang ◽  
Glenn A. Waychunas ◽  
Jillian F. Banfield
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Iron Oxyhydroxide ◽  
Early Stages

Infrared Spectroscopic Study of Ethylene Adsorbed on Silicalite: Experiments and Molecular Dynamics Simulation

Adsorption ◽  
2005 ◽  
Vol 11 (S1) ◽  
pp. 383-389 ◽  
Author(s):  
Veronique Bernardet ◽  
Armelle Decrette ◽  
Jean-Marc Simon ◽  
Odile Bertrand ◽  
Guy Weber ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Spectroscopic Study ◽  
Dynamics Simulation ◽  
Infrared Spectroscopic Study ◽  
Infrared Spectroscopic
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