[giaban]0.000 VNĐ[/giaban] [kythuat]
[/kythuat]
[tomtat]
[tomtat]
Molecular dynamics simulations of dodecanethiol coated gold nanoparticles on organic liquid toluene
Table of Contents
Abstract
Acknowledgements
Table of Contents
List of Figures
1 Introduction
1.1 Scope of thesis
2 Molecular Dynamics
2.1 Basic idea of molecular dynamics
2.2 Constant temperature (NVT) molecular dynamics
2.2.1 Velocity-Verlet Algorithm
2.2.2 Molecular dynamics ensembles
2.2.2.1 Microcanonical ensemble (NVE):
2.2.2.2 Extended Langrangian Formalism/Adding Stochastic forces and velocities (NVT)
2.2.2.3 Isothermal–isobaric ensemble
2.3 LAMMPS molecular dynamics simulator
2.3.1 Input script
2.3.2 Settings
2.4 VMD (Visual Molecular Dynamics)
2.5 Periodic Boundary Conditions
2.6 Minimum Image Convention
2.7 Molecular Dynamics Potentials
2.7.1 Lennard-Jones Potential
2.7.2 OPLS force field potential
2.7.2.1 OPLS Functional form:
2.7.2.2 Derivation of the parameters
2.7.2.2.1 Bonds and angles
2.7.2.2.2 Dihedrals
2.7.2.2.3 Charges
2.7.2.2.4 Van der Waals parameters
3 Methods
3.1 Previous work on nanoparticle-solvent interactions
3.2 Determining the position of dodecanethiol-coated Au nanoparticles at toluene-air interface
3.2.1 Creation of dodecanethiol-coated nanoparticle (NP)
3.2.2 Creation of toluene liquid
3.2.3 Positioning the nanoparticle above liquid toluene
3.2.4 Nanoparticle lowered into Toluene
3.3 Oscillation of nanoparticle at the interface
3.3.1 How Z was calculated
3.4 Calculating adsorption energy
3.5 Calculating surface tension
3.6 .XYZ and .mol2 File format
3.7 Radial toluene density distribution p(r)
4 Results
4.1 Position of nanoparticle at interface
4.2 Adsorption energy of Nanoparticle at interface
4.3.1 Results for Adsorption energy
4.3.2 Surface tension for bulk toluene and bulk dodecanethiol
4.3.3 Radial Toluene density and van der Waals correction
4.3.4 Nanoparticle diffusion at interface
5 Conclusion and Future Works
ReferencesBài viết liên quan
