Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica

Volume: 330, Pages: 115544 - 115544
Published: May 1, 2021
Abstract
Present study focused on the adsorption behavior of two cationic dyes (Neutral Red (NR) and Rhodamine B (RB)) on mesoporous silica (MPS) and amino-functionalized MPS with N1-(3-Trimethoxysilylpropyl) diethylenetriamine linker (TAF/MPS). In order to provide more details about adsorption mechanism of dyes on the adsorbents surface, the molecular dynamics (MD) simulations were employed. A very promising simulation approach for adsorption of NR and...
Paper Details
Title
Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica
Published Date
May 1, 2021
Volume
330
Pages
115544 - 115544
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