INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
QSPR prediction of the Dubinin-Radushkevich´s Parameter for the Adsorption of Organic Vapors on BPL Carbon
Autor/es:
DUCHOWICZ PABLO R.; CASTAÑETA HERIBERTO; CASTRO EDUARDO A.; FERNANDEZ F.M.; VICENTE JOSE L.
Revista:
ATMOSPHERIC ENVIRONMENT
Editorial:
Elsevier
Referencias:
Año: 2006 vol. 40 p. 2929 - 2934
ISSN:
1352-2310
Resumen:
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
