Studying Materials and Processes with VISION, VirtuES and ICEMAN － Modeling INS Data with DFT Methods

Abstract

Inelastic Neutron scattering (INS) is a very powerful tool to study the vibrational dynamics of solids. The VISION spectrometer at the SNS in Oak Ridge Tennessee has an increased overall flux at low energy transfers up to 100 times over its predecessors and it has unprecedented sensitivity. We will examine the limits of what is now possible in INS thanks to VISION. From the determination of INS spectra of publishable quality in minutes (for samples in the gram quantity range), measuring the signal of samples in the milligram range to the direct determination of the signal of 2 mmol of CO₂ adsorbed on functionalized catalysts. Finally, the major challenges that we are facing will be discussed, in particular methods to automate data analysis and interpretation through computer modelling and Artificial Intelligence/Machine Learning etc.