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Computer-aided reaction solvent design considering inertness using group contribution-based reaction thermodynamic model
CAMD MINLP model Reaction solvent Group contribution Inertness
2023/6/19
Solvents have been widely used in process manufacturing industries. When involved in liquid-phase organic synthesis reactions, solvents can reduce the activation energy of reactions between the reacta...
Machine learning-based atom contribution method for the prediction of surface charge density profiles and solvent design
atom contribution computer-aided molecular design decomposition-based algorithm machine learning
2023/6/19
Solvents are widely used in chemical processes. The use of efficient model-based solvent selection techniques is an option worth considering for rapid identification of candidates with better economic...