Vaporization enthalpy prediction of ionic liquids based on back-propagation artificial neural networkOA
Vaporization enthalpy(ΔvapH)is a fundamental thermodynamic property of ionic liquids(ILs).Accurate prediction of vaporization enthalpy relies on appropriate mathematical models grounded in precise experimental measurements.The quantitative structure-property relationship(QSPR)model,a key semi-empirical approach,could predict physicochemical properties based on the molecular structure of a substance.However,accurately predicting vaporization enthalpy and adequately describing the molecular structure of ILs remain significant challenges for this model.In this study,we used the cavity volume and charge density distribution area at specific intervals,derived from the conductor-like screening model for segment activity coefficient(COSMO-SAC)method,as molecular descriptors.Utilizing the developed descriptors,we constructed an improved QSPR model(ΔvapH-ANN)to predict the vaporization enthalpy of ILs across a broad temperature range,employing the backpropagation artificial neural network(BP-ANN)algorithm.The dataset for our model consists of 3150 data points for 148 ILs within a temperature range of 298-631.86 K.Overall,the results show that the proposedΔvapH-ANN model,which treats ILs as"ion pairs",can accurately predict theΔvapH of ILs across various temperatures.
Changzheng Ji;Zhaochong Shi;Yichao Zheng;Weike Wang;Jialin Shi;Changjun Peng;Honglai Liu
School of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,ChinaSchool of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,ChinaSchool of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,ChinaSchool of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,ChinaSchool of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,ChinaSchool of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,ChinaSchool of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai,200237,China
化学化工
Ionic liquidsVaporization enthalpyQuantitative structure-property relationshipsBack-propagation artificial neural networksCOSMO-SAC
《Green Chemical Engineering》 2026 (3)
P.343-352,10
financially sponsored by the National Natural Science Foundation of China,China(Nos.22078086 and 22378111)。
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