Surface Effects on Aqueous Ionic Solvation:  A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation

2000 ◽  
Vol 104 (32) ◽  
pp. 7702-7706 ◽  
Author(s):  
Pavel Jungwirth ◽  
Douglas J. Tobias
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Infinite Dilution ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Ionic Solvation ◽  
Air Water Interface

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface

2005 ◽  
Vol 127 (42) ◽  
pp. 14804-14816 ◽  
Author(s):  
Seung Soon Jang ◽  
Yun Hee Jang ◽  
Yong-Hoon Kim ◽  
William A. Goddard ◽  
Jang Wook Choi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Langmuir Monolayers ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Air Water Interface
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