Exploring adsorption of neutral aromatic pollutants onto graphene nanomaterials via molecular dynamics simulations and theoretical linear solvation energy relationships

2018 ◽  
Vol 5 (9) ◽  
pp. 2117-2128 ◽  
Author(s):  
Ya Wang ◽  
Jeffrey Comer ◽  
Zhongfang Chen ◽  
Jingwen Chen ◽  
James C. Gumbart
Keyword(s):  
Adsorption Equilibrium ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Graphene Oxide Nanosheets ◽  
Aromatic Pollutants ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Dynamics Simulations ◽  
First Time ◽  
Linear Solvation

TLSER models were developed for the first time to predict the adsorption equilibrium coefficients onto graphene and graphene oxide nanosheets.

Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

1999 ◽  
Vol 64 (11) ◽  
pp. 1727-1747 ◽  
Author(s):  
George R. Famini ◽  
Dalia Benyamin ◽  
Christina Kim ◽  
Rattiporn Veerawat ◽  
Leland Y. Wilson
Keyword(s):  
Correlation Analysis ◽  
Distribution Coefficient ◽  
Water Distribution ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Linear Solvation Energy Relationship ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Water Equilibrium ◽  
Linear Solvation

Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content.

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