Ab initio molecular dynamics of aluminum solvation

3/17/99


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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