Molecular dynamics, Monte Carlo and DFT studies of boron-nitride nano cones: properties investigating B10N11H7 (Thr)2 in different temperatures and solvents

Abstract

Quantum Monte Carlo (QMC), Molecular Dynamics (MD) simulations and Density Functional Theory (DFT) calculations at the level of B3LYP/3-21G carried out on the structure and stability of B10N11H7 (Thr)2 in bulk and different solvent medium. NMR parameters and thermodynamic properties were calculated to obtain chemical shift, stability and solvent effect. It was found that computationally efficient solvent modeling is possible and can reveal fine details of molecular structure, stability and dynamics. The results showed high stability of B10N11 nanocone, it can be the best candidate and much favorable in biological systems and drug delivery. Key words: Molecular dynamics simulations, solvent effect, DFT, B10N11H7(Thr)2, nanocone, Monte Carlo.