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CORAL: The dispersion of SWNTs in different organic solvents
Published:
04 December 2015
by MDPI
in MOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed.
congress NANOBIO.MAT-01: NANOBIO.MAT-09: Nanotechnology, Biomed. Eng., & Materials Science Congress, Jackson & Fargo, USA, 2015.
Abstract:
Single-walled carbon nanotubes (SWNTs) are group of new substances with specific cylindrical architecture of their molecules. The dispersion of SWNTs in different organic solvents is parameter that can be valuable information for development of nanomaterials. The CORAL software is a tool to build up model for different endpoints using the Monte Carlo technique. In this work, the ability of the CORAL software to be a tool to predict dispersion of SWCTs in different organic solvents demonstrated.
Keywords: QSPR; Monte Carlo method; SMILES; Validation; Domain of applicability; CORAL software
