MoDoop: An Automated Computational Approach for COSMO-RS Prediction of Biopolymer Solubilities in Ionic Liquids.

ABSTRACT: An automated computational framework (MoDoop) was developed to predict the biopolymer solubilities in ionic liquids (ILs) on the basis of conductor-like screening model for real solvents calculations of two thermodynamic properties: logarithmic activity coefficient (ln γ) at infinite dilution and excess enthalpy (H ^E) of mixture. The calculation was based on the optimized two-dimensional structures of biopolymer models and ILs by searching the lowest-energy conformer and optimizing molecular geometry. Three lignin models together with one IL dataset were used to evaluate the prediction ability of the developed method. The evaluation results show that ln γ is a more reliable property to predict lignin solubilities in ILs and the p-coumaryl alcohol model is considere

SUBMITTER: Chu Y 

PROVIDER: S-EPMC6648271 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature