Porous Crystalline Species

(with Professor Mick Collins, ANU, and Professor Mark Gordon, Iowa)

We will combine the techniques we have developed for interpolating potential energy surfaces and calculating ground state properties for loosely bound solvated species with a novel fragmentation technique to calculate the energy of a large system (developed by Prof Mick Collins ) and use these methods to study porous, non-metallic crystals: periodic boundary conditions are easier than lots of water molecules! This project will involve reformulating our methods to study the structures and properties of crystals such as silica, zeolites or organic framework materials. Our goal is to use chemically accurate levels of ab initio theory to produce the first chemically accurate potential energy surfaces for porous crystalline species.

Because we produce an analytic expression for the interpolated PES (as opposed the ‘on-the-fly’ calculations in Car-Parrinello MD) this surface can be used (and reused) in large scale simulations of the various properties of the crystal. In this way we will bridge the “timescale” problem in materials science and study time- and temperature-dependent properties of materials.