Ehrens, Julian: Classical molecular dynamics simulations of carbon nanomembranes using LAMMPS - Methods for mechanical properties, internal structure and permeation s [...]. 2022
Inhalt
- Abbreviations
- Introduction
- Classical molecular dynamics theoretical background
- Effective interatomic potentials
- Simulation constraints and specifics
- Boundary conditions
- Molecular dynamics ensembles
- Equations of motion and time integration
- Temperature
- Pressure
- Thermo- and barostats
- Berendsen thermostat
- Berendsen barostat
- Nosé-Hoover thermostat
- Andersen barostat
- Parrinello-Rahman barostat
- Nosé-Hoover barostat
- Langevin thermostat
- Other methods
- Solvent and water models
- Self-assembled monolayers (SAMs)
- History and use of carbon nanomembranes (CNMs)
- Experimental characterization of SAMs and CNMs
- Infrared (IR) and infrared reflection absorption spectroscopy (IRRAS)
- Scanning electron (SEM) and helium ion (HIM) microscopy
- Scanning tunneling microscopy (STM)
- Atomic force microscopy (AFM)
- Thermal desorption spectroscopy (TDS)
- X-ray photoelectron spectroscopy (XPS)
- Near edge X-Ray absorption fine structure (NEXAFS)
- High resolution electron energy loss spectroscopy (HREELS)
- Bulge testing
- Nanoindentation
- Electronic transport measurements
- Capacitance measurements in nanocapacitors
- Liquid/gas permeation
- Molecular dynamics modeling of CNMs and mechanical properties
- Modeling the electron-induced cross-linking of SAMs
- Measure of elasticity: The Young's modulus
- Modeling of the stress-strain method
- Volume ambiguity
- Vertical momentum dynamics
- Additional lateral momenta
- Missing molecules
- Barostated dynamics
- Membranes from aliphatic SAMs
- Molecular dynamics modeling of nanoindentation
- Ring statistics and aromaticity
- Simulated atomic force microscopy (AFM) images
- Water permeation analysis
- Prerequisite setup to initialize CNM and water geometry
- Molecular dynamics setup of permeation analysis
- Qualitative results from simulated water permeation
- Conclusions and outlook
- Appendix
- List of Figures
- List of Tables
- Bibliography