Steric and Electrostatic Effects on the Diffusion of CH<sub>4</sub>/CH<sub>3</sub>OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations.

Freitas, Luis Paulo M; Espírito Santo, Anderson A; Lourenço, Tuanan C; Da Silva, Juarez L F; Feliciano, Gustavo Troiano

Steric and Electrostatic Effects on the Diffusion of CH₄/CH₃OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations.

Freitas, Luis Paulo M; Espírito Santo, Anderson A; Lourenço, Tuanan C; Da Silva, Juarez L F; Feliciano, Gustavo Troiano.

Afiliação

Freitas LPM; Institute of Chemistry, São Paulo State University, P.O. Box 55, Araraquara, São Paulo 14800-900, Brazil.
Espírito Santo AA; Institute of Chemistry, São Paulo State University, P.O. Box 55, Araraquara, São Paulo 14800-900, Brazil.
Lourenço TC; São Carlos Institute of Chemistry, University of São Paulo, P.O. Box 369, São Carlos, São Paulo 13560-970, Brazil.
Da Silva JLF; São Carlos Institute of Chemistry, University of São Paulo, P.O. Box 369, São Carlos, São Paulo 13560-970, Brazil.
Feliciano GT; Institute of Chemistry, São Paulo State University, P.O. Box 55, Araraquara, São Paulo 14800-900, Brazil.

Langmuir ; 37(26): 8014-8023, 2021 Jul 06.

Article em En | MEDLINE | ID: mdl-34152766

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Langmuir Assunto da revista: QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Brasil

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