Dataset of "Complete biodiverse lignocellulosic biomass fractionation process using the green solvent γ-valerolactone"

The dataset contains parameters for molecular dynamics (MD) simulations used in the study of p-coumaryl alcohol (PCA) interactions with mixture of water and gamma-valerolactone (GVL). For selected conditions (neat water, neat gamma-valerolactone, and 50:50mol% mixture), full simulation output is provided along with spatial distribution functions of water and GVL around central PCA molecule. Next, the dataset also contains the sigma-profiles of PCA and solvents developed in this study for use within the open-source COSMO-SAC model. Input files for respective quantum mechanical (QM) calculations of molecular surface screening charge densities using Gaussian 16 software are included as well. Tthese files also contain optimized molecular geometries at which the sigma-profiles were calculated.