The challenge of applied research

Last friday we were fortunate to have David Sholl give a physics colloquium at UQ,
``What Does Quantum Mechanics Have To Do With The Chemical Industry? Reflections On A Journey From Pure To Applied Research.''
Here are the slides.

David has a background in theoretical physics and has been particularly successful at using atomistic simulations to study problems that chemical engineers care about. He is co-author of a book, Density Functional Theory: A Practical Introduction
His three main points in the talk were

• Applied research is worth doing and is intellectually satisfying
• Applied research relies on fundamental insights 
• How to waste time and money doing applied research

The piece of science I found most interesting was the figure below which shows how the calculated self-diffusion constant D of small hydrocarbons in a zeolitic imidazolate framework varies with the size of the hydrocarbon molecule.
Note how D varies over 14 orders of magnitude.

Some of the key physics is that this large variation arises because the diffusion constant is essentially determined by the activation energy associated with the transfer of a molecule through the molecular hole between adjacent pores. When the molecular size is comparable to the hole size, D rapidly diminishes because of steric effects.
It would be nice to have "simple" theory of the correlation.

The figure is taken from the paper
Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations 
Ross J. Verploegh, Sankar Nair, and David S. Sholl