Chemical industry is always seeking opportu-nities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products.The life cycles of chemical products involve the procedures of conceptual product designs,experimental investigations,sustainable manufactures through appropriate chemical processes and waste dis-posals.During these periods,one of the most important keys is the molecular property prediction models associat-ing molecular structures with product properties.In this paper,a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions,such as activity coefficient,and so forth.The workfiow of framework consists of three steps.In the first step,a database is created for collections of basic molecular information;in the second step,quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data),which are stored in a database and further provided for the developments of quantitative structure-property relation-ship methods for fast predictions of properties in the third step.The whole framework has been carried out within a molecular property prediction toolbox.Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

Qilei Liu;Yinke Jiang;Lei Zhang;Jian Du

Institute of Chemical Process Systems Engineering,School of Chemical Engineering,Dalian University of Technology,Dalian 116024,China

化学科学与工程前沿

[1]Qilei Liu;Yinke Jiang;Lei Zhang;Jian Du-.A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship)[J].化学科学与工程前沿,2022(02):152-167

manufactures,posals,associat,workfiow,equilibriums

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