‚Where to land the next Mars rover?‘ and ‚How much drugs are in our soils?‘ – a computational study of natural sorptive materials

'Where to land the next Mars rover?' and 'How much drugs are in our soils?' - to answer these questions, we must look at the fundamental processes at the mineral and material interface.

In this talk, I will discuss our approach to the development of molecular models of two important sorptive materials - black carbons and smectite clays - and show how the use of atomistic simulations provides us with information about the physicochemical processes at their interface.

Our goal is to facilitate the uptake of molecular modelling to assist in the development of environmental pollution remediation materials, understanding seasonal fluctuations of the pollutants in water bodies, constructing mineral-assisted origin of life hypotheses, and guiding our search for biosignatures in Space.