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Title: Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology
Authors: Sosa Marco, Adriel 
Ortega Saavedra, Juan 
Fernández Suárez, Luis Jesús 
Palomar, José
UNESCO Clasification: 3303 ingeniería y tecnología químicas
Keywords: ANN-QSPR
Mixing Energy
Issue Date: 2020
Journal: Chemical engineering science 
Abstract: A methodology linking the interaction parameters of a semi-empirical model to COSMO molecular descriptors to represent the hE(x) is presented. A database of 4395 values of ester-alkane is used to check the procedure. Relationships are established for the model coefficients, ai1,i2,…ip, although only for a12 and for a second parameter k21, which governs the asymmetry of the representation of the mixing process. A discretization of the σ-profile and its statistical moments constitute two descriptors, as a vector, Sσ-profilej and Sσ-momentp, for a12. A third molecular descriptor/vector, is described for k21, based on the divergence of Kullback-Leibler and the molecules size, which is presented for the first time as: SRσ-profile=A1,A2,DKL[p1(σ)||p2(σ)],DKL[p2(σ)||p1(σ)] The clustering of systems in a a12/k21-space is predictable with molecular descriptors in relation to their main interactions. An ANN-QSPR binomial estimates the parameters a12 and k21 from molecular descriptors. The methodology generalizes the procedure, acceptably representing the energetic effects of solutions (R2 > 0.9).
ISSN: 0009-2509
DOI: 10.1016/j.ces.2020.115764
Source: Chemical Engineering Science [ISSN 0009-2509], n. 224, 115764, (Octubre 2020)
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