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
Silva Oliveira, Luis Felipe

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

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embargoedAccess

License

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