Sinopec Research Institute of Petroleum Processing

Pretrained 3D Molecular Representations Enable Data-Efficient Discovery of High-Energy-Density Fuels

High-energy-density hydrocarbon (HEDH) fuels are essential for aerospace propulsion, yet the design of such fuels is limited by the scarcity of reliable property data. In this work, we fine-tuned Uni-Mol, a pretrained three-dimensional (3D) molecular representation learning frame...

Synergistic Effect of Brønsted and Lewis Acids in Aromatic Alkylation Catalyzed by Chloroaluminate Ionic Liquids

Introduction: Chloroaluminate Ionic Liquids (CILs) are highly effective catalysts for the alkylation of aromatics with long-chain olefins, yet the individual and synergistic effects of Brønsted and Lewis acid species remain contentious. Herein, 1-methylnaphthalene and 1-decene ar...