Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds

Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds

The present work demonstrates the application of molecular simulations (MD) in two different areas: proton transport in bulk water and estimation of the dipole moment of polar organic compounds. In both areas, relatively few successful and robust methodologies exist. In the first part, a new polariz...

Full description

Bibliographic Details
Main Author: Asthana, Abhishek
Format: Others
Published: BYU ScholarsArchive 2012
Subjects:
Molecular Dynamics Simulation
water
modeling
ion
electrolyte
proton transfer
dipole
SIESTA
dipole moment
conformations
ab initio molecular dynamics
Gaussian
Chemical Engineering
Online Access:https://scholarsarchive.byu.edu/etd/3389
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=4388&context=etd

Internet

https://scholarsarchive.byu.edu/etd/3389
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=4388&context=etd

Similar Items