Abstract
Molecular dynamics calculations are carried out to investigate the effect exerted by aqueous solutions on the equilibrium structure and configuration of functional groups attached to carbon nanotubes. In this study, structures of polar and nonpolar functional groups in water are analyzed. Energy changes associated with configurational transformations of functional groups (from folded to extended forms) in water are calculated. Results indicate that polar functional groups are energetically more stable in extended configurations. Nonpolar functional groups, on the other hand, prefer to remain folded.
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