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.本数据集包含用于研究对香豆醇（PCA）与水和γ-戊内酯（GVL）混合物相互作用的分子动力学（MD）模拟参数。针对选定的条件（纯水、纯γ-戊内酯以及50:50摩尔比的混合溶剂体系），本数据集提供了完整的模拟输出结果，以及中心PCA分子周围水和GVL的空间分布函数。此外，本数据集还包含本研究开发的、可用于开源COSMO-SAC模型的PCA及各溶剂的σ轮廓（sigma-profiles）。同时收录了使用高斯16（Gaussian 16）软件开展分子表面屏蔽电荷密度量子力学（QM）计算所需的输入文件，这些文件同时包含了用于计算σ轮廓的优化后分子几何结构。