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- Title
A Theoretical Approach to Model and Predict the Adsorption Coefficients of Some Small Aromatic Molecules on Carbon Nanotube.
- Authors
Heidari, Afsane; Fatemi, Mohammad H.
- Abstract
In this study, for the first time, the CORAL software is used to model the quantitative structure-property relationship ( QSPR) of adsorption coefficients of chemicals on carbon nanotubes. The new method, which includes three-dimensional response surfaces for all subsets, is used to optimize Monte Carlo parameters in the modeling procedure. By using the 3D response surfaces, we obtained a satisfactory value for
- Subjects
QSAR models; ADSORPTION (Chemistry); CARBON nanotubes; CORAL (Computer program language); AROMATIC compounds
- Publication
Journal of the Chinese Chemical Society, 2017, Vol 64, Issue 3, p289
- ISSN
0009-4536
- Publication type
Article
- DOI
10.1002/jccs.201600761