Abstract

Azadeh Nazarian  

DOI : http://dx.doi.org/10.13005/ojc/310327

The drug delivery via multi wall nano tube has been studied using ab-initio and QM/MM methods. We have studied the solvent effects on the relative energies and dipole moment values and the structural properties of water, methanol surrounding single-walled and multi walled carbon and boron nitride nanotubes. In this study we investigated the polar solvents effects on MWCNT within the Onsager self - consistent reaction field (SCRF) model using a Hartree-Fock method and the temperature effect on the stability of SWCNT in various. Because some of the physicochemical parameters related to structural properties of SWCNT, we used different force fields to determine energy and other types of geometrical parameters, on the particular SWCNT.

SWBNNT; DWCNTs; DFT; Thermodynamic; NMR; MWNTs; Imipramine

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