My primary area of reasearch is to study
the
speciation stage of crystal growth of nano-porous materials. I work on
modeling of the species which are present at this stage of the process.
The species I am interseted in modeling have been identified or
postulated in two experimental papers
1,2 one of which was
written by
another member of the nanogrowth group. At the current stage I am using
ab-initio DFT methods to recreate the experimental NMR obtained by
Taulelle and Haouas
1. I am invetigating the effects of
different
combinations of basis sets both for the geometry relaxation and the
spectrum calculation. Also I am investigating the effects of different
levels of solvation. Ideally this will help to elucidate which
structures are indeed present in cases where experiment leaves some
ambiguity.
Coupled to this I am looking at the energetics of the species known to
be present and the barriers both thermodynamic, and eventually kinetic
involved in their interconversion. For this again I am using DFT
methods to calculate the energies of various species, and transition
state structures again aimed at throwing light on the processes which
control the early stages of nanogrowth.
1 Haouas and Taulelle, J.
Phys. Chem. B,
2006, 110,
3007
2 Pelster, Schrader and Schuth, J.
Amer. Chem. Soc., 2006, 128, 4310
