resumo
In this work, a simple two-parameters correlation based on the Rice and Gray, Lennard-Jones, and Stockmayer theories was devised for the calculation of binary diffusion coefficients (D-12) of any type of solutes at infinite dilution in polar and non-polar solvents. This equation can be relevant for systems with polar solvents, since most models in the literature fail when strong intermolecular forces predominate in solution. The new correlation embodies the Stockmayer potential without requiring the dipole moments of any component, which significantly enlarges its application. It was validated with the largest D-12 database of polar and non-polar dense systems, with 8812 data points (NDP) spanning 553 systems, of which 133 have water as solvent (NDP = 1266), 89 contain polar solvents excluding water (NDP = 1405), 177 have supercritical carbon dioxide (SC-CO2) as solvent (NDP = 5028), and 154 have non-polar or weakly polar solvents excluding SC-CO2 (NDP = 1113). Overall, the model achieved an average deviation of only 3.43%, with accurate and unbiased behavior even for polar systems.
palavras-chave
SUPERCRITICAL CARBON-DIOXIDE; TAYLOR DISPERSION TECHNIQUE; HIGH-TEMPERATURE DIFFUSION; RHO-T DATA; LIMITING INTERDIFFUSION COEFFICIENTS; SLIGHTLY SOLUBLE GASES; PARTIAL MOLAR VOLUMES; ACID METHYL-ESTERS; ALPHA-AMINO-ACIDS; BINARY DIFFUSION
categoria
Chemistry; Materials Science; Metallurgy & Metallurgical Engineering; Physics
autores
Zezere, B; Portugal, I; Gomes, JRB; Silva, CM
nossos autores
Bruno Miguel Martins Zêzere
Estudante de doutoramento
Carlos Manuel Silva
Professor associado
Inês Portugal
Professor Auxiliar
José R. B. Gomes
Investigador PrincipalGrupos
G4 - Materiais Renováveis e Economia Circular
G6 - Materiais Virtuais e Inteligência Artificial
Projectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
agradecimentos
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC). Bruno Zezere thanks FCT for the PhD grant SFRH/BD/137751/2018.