Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/73806
Título: 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
Autores/as: Sosa Marco, Adriel 
Ortega Saavedra, Juan 
Fernández Suárez, Luis Jesús 
Palomar, José
Clasificación UNESCO: 3303 ingeniería y tecnología químicas
Palabras clave: ANN-QSPR
Cosmo
Mixing Energy
Modelling
Molecular-Descriptor
Fecha de publicación: 2020
Publicación seriada: Chemical engineering science 
Resumen: 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).
URI: http://hdl.handle.net/10553/73806
ISSN: 0009-2509
DOI: 10.1016/j.ces.2020.115764
Fuente: Chemical Engineering Science [ISSN 0009-2509], n. 224, 115764, (Octubre 2020)
Colección:Artículos
Vista completa

Citas SCOPUSTM   

7
actualizado el 24-mar-2024

Visitas

138
actualizado el 17-feb-2024

Google ScholarTM

Verifica

Altmetric


Comparte



Exporta metadatos



Los elementos en ULPGC accedaCRIS están protegidos por derechos de autor con todos los derechos reservados, a menos que se indique lo contrario.