Table of Contents
Ab initio molecular dynamics of aluminum solvation
Motivation (slide 1)
Motivation (slide 2)
Technical details
Octahedral structure of Al3+ (aq.)
Tetrahedral structure of aluminate ion, Al(OH)4-
High temperature dynamics
High proton mobility with the Aluminum ion on the surface of water cluster
Polarization of water ligands
The structural parameters of Al(H2O)n3+ , n = 1-6 (slide 1)
The structural parameters of Al(H2O)n3+ , n = 1-6 (slide 2)
Conclusions
|
Author: Mark I. Lubin
Email: mlubin@ucsd.edu
Home Page: http://chewear13.ucsd.edu
|