Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method

• Published in: Computational materials science Vol. 59; pp. 121 - 127
• Main Authors: Hermsdorff, L.L., Pinheiro, C.F.S., Bernardes, A.T.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.06.2012; Elsevier
• Subjects: Amphiphilics; Carbon nanotubes; Cross-disciplinary physics: materials science; rheology; Dissociation; Exact sciences and technology; Materials science; Monte Carlo methods; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics; Carbon nanotubes; Amphiphilics; Monte Carlo methods; Dissociation; Metropolis algorithm; Van der Waals forces; Amphiphilic compound; Separation method; Nanotube bundle; Adsorption; Aqueous solutions; Radial distribution function; Modelling
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2012.02.032

► Separation of carbon nanotube from bundles by use of amphiphilic in aqueous solution. ► Metropolis algorithm Monte Carlo Simulation using a bi-dimensional off-lattice model. ► Structure function and FFT reveals amphiphilic configurations around nanotubes. ► Concentrations defines carbon nanotubes detachment confirming experimental results. Carbon nanotubes have been subject of intensive research because of their outstanding physical properties. The problem of dissolving the aggregation of tubes in bundles formed by strong van der Waals force is addressed in this study. A complete understanding about carbon nanotubes properties is necessary in order to obtain a process of detachment that cause no damage to the tubes. Detachment can be promoted by means of amphiphilic adsorption in water solution. We have studied this phenomenon by means Monte Carlo simulation. The algorithm used was Metropolis algorithm. The analysis of equilibrium was done by means of structure function.