An advanced combination of density functional theory simulations and statistical physics modeling in the unveiling and prediction of adsorption mechanisms of 2,4-D pesticide to activated carbon

In this study, six statistical physics (sta-phy) models were used to further describe and enlighten the mechanisms behind the adsorption of a low interaction model molecule through the interpretations of the real and ideal gas. Density functional theory (DFT) was employed for the simulation of elect...

Full description

Autores:

Vieira, Yasmin
Schnorr, Carlos
Piazzi,Ana C.
Netto, Matias S.
Piccini, William M.
Franco, Dison S.P.
Mallmann, Evandro S.
Georgin, Jordana
Silva Oliveira, Luis Felipe
Dotto, Guilherme Luiz

Tipo de recurso:

Article of investigation

Fecha de publicación:

2022

Institución:

Corporación Universidad de la Costa

Repositorio:

REDICUC - Repositorio CUC

Idioma:

eng

OAI Identifier:

oai:repositorio.cuc.edu.co:11323/13391

Acceso en línea:

https://hdl.handle.net/11323/13391
https://repositorio.cuc.edu.co/

Palabra clave:

Adsorption
DFT modeling
Electrostatic repulsion
Sta-phy modeling
Van der Waals

Rights

embargoedAccess

License

Atribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)