This feedback between experiments and simulation has continued in my work in hybrid and bioprocessing systems for biomass conversion systems into biofuels and bioproducts. Each are needed to validate the other, but can also provide unique insights.
Three examples in my recent work. Biomass pretreatment is studied with NMR and neutron scattering combined with computation with molecular dynamics and machine learning to understand the underlying thermodynamics and project optimal conditions. In biomembrane, we explore the causes and limits of solvent disruption. In biomass conversion we use technoeconomic models to estimate the impacts of critical biomass parameters like yield, composition and density.