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

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...