QSPR prediction of the Dubinin-Radushkevich's k parameter for the adsorption of organic vapors on BPL carbon

Abstract:

We propose a QSPR treatment to model a diverse set of pure organic vapors including 36 k parameters from the Dubinin-Radushkevich adsorption isotherm equation. From 814 molecular descriptors provided by the Dragon 5 software and the Replacement Method, we obtain an appropriate four-variables model with R=0.9334 and Rl-10%-o=0.8047. By means of this relationship, we predict 33 unknown values of k for structurally related vapors, enabling now to build their isotherms on BPL adsorbent at any desired temperature. © 2006 Elsevier Ltd. All rights reserved.

Año de publicación:

2006

Keywords:

• Isotherm
• Physical adsorption
• Carbon adsorbent
• Modeling
• QSPR Theory

Fuente:

scopus