M.Sc Thesis

M.Sc StudentGurevitch Inna
SubjectMolecular Simulation of Polymer Adsorption on CNTs in
Organic Solvent
DepartmentDepartment of Chemical Engineering
Supervisor ASSOCIATE PROF. Simcha Srebnik
Full Thesis textFull thesis text - English Version


The remarkable properties of carbon nanotubebs (CNTs) render them promising materials in many fields of nanotechnology and biotechnology, such as biosensors and probes. In order to achieve a stable dispersion of CNTs, functionalization with small molecules, surfactants, polymers, proteins or DNA is required. In this work we consider noncovalent functionalization using adsorbed macromolecules. In spite of the large number of experimental studies, only a small number of theoretical and computational works have studied macromolecular adsorption on CNTs. We study polymer adsorption on CNTs using off-lattice Monte Carlo simulation, concentrating on the effect of tube diameter, polymer rigidity, and polymer concentration on the adsorption behavior of the polymers. We find that polymeric chains tend to wrap around the tube, and under certain conditions of polymer rigidity and tube radius, from helical adsorbed conformations. We investigate the transition from random conformation to the ordered one and determine critical parameters.