Monte Carlo Simulation of Aromatic Molecule Adsorption on Multi-Walled Carbon Nanotube Surfaces Using Coefficient of Conformism of a Correlative Prediction (CCCP)

• Published in: C (Basel) Vol. 11; no. 1; p. 7
• Main Authors: Toropova, Alla P., Toropov, Andrey A., Roncaglioni, Alessandra, Benfenati, Emilio
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 14.01.2025
• Subjects: Adsorption; coefficient of conformism of a correlative prediction (CCCP); Computer simulation; Conformity; CORAL software; Correlation; Costs; Experimental methods; Interdisciplinary subjects; Materials science; Mathematical functions; Medical research; Monte Carlo method; Monte Carlo simulation; Multi wall carbon nanotubes; multi-walled carbon nanotubes (MWCNTs); Nanomaterials; Nanotechnology; Pollutants; QSPR; Research methodology
• ISSN: 2311-5629; 2311-5629
• DOI: 10.3390/c11010007

Using the Monte Carlo technique via CORAL-2024 software, models of aromatic substance adsorption on multi-walled nanotubes were constructed. Possible mechanistic interpretations of such models and the corresponding applicability domains were investigated. In constructing the models, criteria of the predictive potential such as the iIndex of Ideality of Correlation (IIC), the Correlation Intensity Index (CII), and the Coefficient of Conformism of a Correlative Prediction (CCCP) were used. It was assumed that the CCCP could serve as a tool for increasing the predictive potential of adsorption models of organic substances on the surface of nanotubes. The developed models provided good predictive potential. The perspectives on the improvement of the nano-QSPR/QSAR were discussed.