CytroCell: a computational study in aqueous solution and infrared spectroscopic structural characterization

A COSMO-RS conductor-like screening model for realistic solvation and molecular dynamics simulations conducted in GROMACS were used to gain insight into the structure and behaviour of CytroCell citrus nanocellulose in aqueous and more complex solutions, including the green solvent dihydrolevoglucosenone. DRIFT spectroscopy was used to investigate the structure of CytroCell nanocellulose solid samples obtained via acoustic cavitation of lemon, orange, and red orange industrial processing waste. The computational and experimental results obtained are relevant to all forthcoming applications of this new family of nanocelluloses sustainably sourced from the citrus industry’s main waste product via the CytroCav circular economy process.