Computational modeling of adsorption of microporous adsorbents. Communication 1. Water molecules on a carbon surface

1984 ◽  
Vol 33 (6) ◽  
pp. 1116-1123
Author(s):  
G. G. Malenkov ◽  
M. M. Dubinin
Keyword(s):  
Computational Modeling ◽  
Carbon Surface ◽  
Water Molecules ◽  
Microporous Adsorbents ◽  
Modeling Of Adsorption

Computational Investigation Into the Adsorption of Pollutants Onto Mineral Surfaces: Arsenate and Dolomite

2006 ◽  
Vol 930 ◽  
Author(s):  
Kat F. Austen ◽  
Kate Wright ◽  
Ben Slater ◽  
Julian D. Gale
Keyword(s):  
Molecular Dynamics ◽  
Computational Modeling ◽  
Solvation Energy ◽  
Water Molecules ◽  
Mineral Surfaces ◽  
Computational Investigation ◽  
Solution Interface ◽  
Modeling Techniques ◽  
Computationally Expensive ◽  
Adsorption Geometry

ABSTRACTComputational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2Å above the surface, and that dissociation of the water molecules occurs in this layer.

The critical size of clusters of water molecules on a carbon surface

1993 ◽  
Vol 42 (1) ◽  
pp. 46-48 ◽  
Author(s):  
R. Sh. Vartapetyan ◽  
A. M. Voloshchuk ◽  
E. B. Shumilina
Keyword(s):  
Critical Size ◽  
Carbon Surface ◽  
Water Molecules

Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge

2013 ◽  
Vol 15 (43) ◽  
pp. 18815 ◽  
Author(s):  
Evgeniy G. Gordeev ◽  
Mikhail V. Polynski ◽  
Valentine P. Ananikov
Keyword(s):  
Computational Modeling ◽  
Dispersion Interaction ◽  
Modeling Of Adsorption
Sign in / Sign up

Export Citation Format

Share Document