Empirical Nanotube Model: Applications to Water Channels and Nano -Oscillators
Lu, Deyu
This item is only available for download by members of the University of Illinois community. Students, faculty, and staff at the U of I may log in with your NetID and password to view the item. If you are trying to access an Illinois-restricted dissertation or thesis, you can request a copy through your library's Inter-Library Loan office or purchase a copy directly from ProQuest.
Permalink
https://hdl.handle.net/2142/80526
Description
Title
Empirical Nanotube Model: Applications to Water Channels and Nano -Oscillators
Author(s)
Lu, Deyu
Issue Date
2005
Doctoral Committee Chair(s)
Schulten, Klaus
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Engineering, Biomedical
Language
eng
Abstract
To this end, an empirical carbon nanotube model is developed in this thesis to describe the interaction between nanotubes and the biological environment. Special emphasis is placed on an accurate and efficient description of the electrostatics of nanotubes, which plays a key role in determining molecular transport dynamics through nanotubes. In the proposed model, atomic partial charges are calculated from a quantum chemistry approach, and the polarizability of the nanotube is modeled through a self-consistent tight-binding method. The suitability of the model is demonstrated through studies of a nanotube water channel and a K+-nanotube complex. It is found in the former case that atomic partial charges on the tube edges greatly contribute to the total interaction energy, while the polarization of the nanotube lowers the electrostatic energy once a water molecule moves inside the nanotube. In the latter case, quantum mechanics/molecular mechanics simulations reveal that a K+ ion induces a strong dielectric response in the nanotube wall, which helps to trap the ion inside the tube and force the ion to oscillate at a terahertz frequency. Such a nano-oscillator may hold potential applications as a room temperature terahertz wave detector.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
