Description
- Abstract:
- Through coarse grained molecular dynamics (CGMD) simulations and theoretical models, we show that, depending on the radius, a carbon nanotube can enter a cell either by wrapping into the cell membrane or by directly piercing through the membrane. We find that MWCNTs tend to enter the cell via a tip entry mechanism with the final entry angle determined by the curved membrane induced torque that tends to rotate the nanotube to a large entry angle, which may lead to frustrated endocytosis and even cell death. We also conduct MD simulations to understand the stiffness effect in adhesive wrapping of an elastic vesicle by a membrane. Generally, stiffer particles require lower adhesion strength to achieve full wrapping and it is more difficult for a cell to engulf softer vesicles. Through theoretical model and MD simulations, we investigate the basic structure of a carbon nanoscroll and derived an analytical relation between the surface energy, the bending stiffness, the interlayer spacing, the length of the basal graphene sheet, the pressure difference between the inner and outer core of CNS and the core radius of the resulting CNS. We develop a theoretical model to describe the "breathing" oscillatory motion of a CNS, and have validated the theory with MD simulations. It is found that the gigahertz oscillation of CNS can be controlled by tuning the effective surface energy of the system via an applied DC/AC electric field. A controllable translational nanoactuator based on the rolling and unrolling motion of CNS on a substrate is proposed and investigated by both theoretical modeling and MD simulations. It is suggested that CNS based linear nanoactuator can be controlled by tuning the effective surface energy of the system via an applied DC/AC electric field. We conduct MD simulations of a novel class of tunable water channels based on CNSs and show that it is possible to use dipole-dipole interaction induced by an externally applied electric field to reduce the effective surface energy of a CNS, so as to controllably increase its core size and the associated water flow rate.
- Notes:
- Thesis (Ph.D. -- Brown University (2011)
Access Conditions
- Rights
- In Copyright
- Restrictions on Use
- Collection is open for research.
Citation
Shi, Xinghua,
"Theoretical and Molecular Dynamics Simulation Studies on the Mechanics of Carbon Nanomaterials-Based Nano/Bio-Systems"
(2011).
Mechanics of Solids Theses and Dissertations.
Brown Digital Repository. Brown University Library.
https://doi.org/10.7301/Z0NG4NWT
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Mechanics of Solids Theses and Dissertations
Theses and Dissertations for the Mechanics of Solids department....