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Structure and Dynamics of a Nonionic Surfactant Within a Carbon Nanotube Bundle by Molecular Dynamics Simulation

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We used the MD simulation to examine the behavior of Triton X_100 (TX100) with two nanostructures, namely carbon nanotube (CNT) and CNT bundle. The possibility of wrapping CNT bundles was studied and the simulation results demonstrated that the peripheral grooves are preferred sites for the adsorption of Triton surfactant on the surface of CNT bundles. These findings suggested that Triton surfactant conformational behavior could be strongly influenced by geometric constraints of the surface of CNT bundles, so we used a seven open-ended (5, 5) armchair CNT bundle with a length of 25 Å in different temperatures. The TX100 morphology to the surface of bundle was investigated by the radius of gyration. The result of the radius of gyration was in agreement with the findings of interfacial binding between bundle and TX100 and showed that the strong intermolecular interaction between bundle and TX100 that cannot be influenced by the temperature in the range we reported. These findings suggested that TX100 conformational behavior could be strongly influenced by geometric constraints of the surface of CNT bundles.
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Keywords: CARBON NANOTUBES (CNTS) BUNDLE; INTERACTION ENERGY; MOLECULAR DYNAMIC (MD) SIMULATION; RADIUS OF GYRATION (RG); TRITON X_100 (TX100) SURFACTANT

Document Type: Research Article

Publication date: March 1, 2013

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  • Journal of Colloid Science and Biotechnology is an international multidisciplinary peer- reviewed journal covering all aspects of colloid science including colloids preparation, characterization, structure-property relationships, spectroscopy, chemical and physical properties and applications of colloids in biotechnology, medicine and pharmaceuticals. This journal deals with interdisciplinary research areas of chemistry, physics, biology, materials science, polymer science, nanotechnology covering all topics related to colloids such as latexes, emulsions, suspensions, micellar systems, gels, composites, hybrids, surfactants, aerosols, foams, minerals, soft matter, microfluidics, encapsulation processes of active molecules, biomolecules, surfacial and interfacial processes, catalysis, electrochemistry, theoretical aspects, computer simulations and colloids in biotechnology and medicine.
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