Prediction of osmotic coefficients for ionic liquids in various solvents with artificial neural network

Journal of the Serbian Chemical Society

Yu Cao¹  Yao Tian²  Song Hang²  Yao Shun²  Wang Xianlong³ 

[1] Mianyang Normal University, College of Life Science & Biotechnology, Mianyang, China;Sichuan University, Department of Pharmaceutical and Biological Engineering, Chengdu, China;University of Electronic Science and Technology of China, School of Life Science and Technology, Chengdu, China + Bryn Mawr College, Department of Chemistry, Bryn Mawr, PA, USA;

关键词: binary mixture;    back propagation;    artificial neural network;    multi linear regression;   

DOI  :  10.2298/JSC160725013D

来源: DOAJ

【 摘 要 】

The relationship between the structural descriptions and osmotic coefficients of binary mixtures containing sixteen different ionic liquids and seven kinds of solvents has been investigated by back propagation artificial neural network (BP ANN). The influence of temperature on the osmotic coefficients was considered and the concentrations of ionic liquids were close to 1 mol kg-1, except in acetonitrile. Multi linear regression (MLR) was used to choose the variables for the artificial neural network (ANN) model. A three layer BP ANN with seven variables containing structural descriptions of the ionic liquids and the character of the solvent as input variables was developed. Compared with experimental data, the osmotic coefficients calculated using the ANN model had a high squared correlation coefficient (R2) and a low root mean squared error (RMSE).

【 授权许可】

Unknown