Ultrafast intramolecular and intermolecular energy transfer of water molecules in pure liquid water and aqueous salt systems / by Naveen Kumar Kaliannan ; under the guidance of Prof. Dr. Thomas D. Kühne, Prof. Dr. Matthias Bauer, Dr. Hossam Elgabarty. Paderborn, 2023
Inhalt
- Declaration
- Acknowledgments
- Contents
- List of Figures
- List of Tables
- Units and Constants
- Abbrevations, Chemical Symbols and Formulas
- List of publications
- Abstract
- Zusammenfassung
- Introduction
- Computational methodology
- Molecular Dynamics
- Velocity-Verlet integrator
- Force Fields
- Long-range electrostatic interactions in periodic systems
- Ensembles
- Energy decomposition analysis
- Auto- and cross-correlation functions of linear and angular velocities
- Kinetic energy decomposition
- Pair correlation function
- Modeling of collective polarizability anisotropy
- Modeling of permanent and induced dipole moments
- Computational details
- Simulating bulk polarizability of aqueous salt solutions with non-equilibrium molecular dynamics and a multipolar expansion
- Polarization and Polarizability : At Molecular Level
- Simulated dipole moment and polarizability
- Simulated polarizability anisotropy
- Intramolecular and intermolecular energy transfer in liquid water revealed by the terahertz Kerr effect
- Time-resolved TKE reveals the effects of cations and anions on intermolecular interactions of water
- Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
- Introduction
- Computational Details
- Partially Adiabatic Centroid Molecular Dynamics Simulations
- Interface definition
- SFG spectra calculations
- Simulation results and discussion
- Effects of intermolecular vibrational coupling of OH stretch modes on the SFG spectra of water/air interface
- Correlation between interface water and their SFG signal
- Conclusion
- Conclusion
- Supplementary information