title: Neural networks applied to determine the thermophysical properties of amino acid based ionic liquids.
abstract: A series of models based on artificial neural networks (ANNs) have been designed to estimate the thermophysical properties of different amino acid-based ionic liquids (AAILs). Three different databases of AAILs were modeled using these algorithms with the goal set to estimate the density, viscosity, refractive index, ionic conductivity, and thermal expansion coefficient, and requiring only data regarding temperature and electronic polarizability of the chemicals. Additionally, a global model was designed combining all of the databases to determine the robustness of the method. In general, the results were successful, reaching mean prediction errors below 1% in many cases, as well as a statistically reliable and accurate global model. Attaining these successful models is a relevant fact as AAILs are novel biodegradable and biocompatible compounds which may soon make their way into the health sector forming a part of useful biomedical applications. Therefore, understanding the behavior and being able to estimate their thermophysical properties becomes crucial.
authors.affiliation: Departamento de Ingeniería Química, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040-Madrid, Spain. jstorre@ucm.es.
authors.forename: John C
authors.initials: JC
authors.lastname: Cancilla
authors.affiliation: Departamento de Ingeniería Química, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040-Madrid, Spain. jstorre@ucm.es.
authors.forename: Ana
authors.initials: A
authors.lastname: Perez
authors.affiliation: Department of Physics, University of South Florida, Tampa, FL, USA.
authors.forename: Kacper
authors.initials: K
authors.lastname: Wierzchoś
authors.affiliation: Departamento de Ingeniería Química, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040-Madrid, Spain. jstorre@ucm.es.
authors.forename: José S
authors.initials: JS
authors.lastname: Torrecilla
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008962:Models, Theoretical; D016571:Neural Networks, Computer
chemical_list: D000596:Amino Acids; D052578:Ionic Liquids