resumo
Accurate prediction of interactions between compounds is essential for designing advanced materials and industrial processes. COSMO-based models have become prominent tools for estimating phase equilibria in complex systems. In this work, a new COSMO-SAC parametrization is proposed using a more robust quantum mechanical approach: the Becke and Perdew functional with triple-zeta valence polarization with diffuse functions combined with a fine grid marching tetrahedron cavity (BP-TZVPD-FINE). This level of theory enables a refined description of molecular and ionic charge densities. Implemented in JCOSMO software, this parametrization supports input files from TURBOMOLE, improving accessibility for nonexpert users. The model's performance was evaluated using 6977 experimental data points of infinite-dilution activity coefficients and vapor-liquid and liquid-liquid equilibrium data. Compared with previous parametrization, the new model demonstrated improved accuracy, particularly for systems involving amines, ethers, and dipolar aprotic solvents.
palavras-chave
SIGMA-PROFILE DATABASE; SOLUBILITY DATA SERIES; ZETA VALENCE QUALITY; ACTIVITY-COEFFICIENTS; BASIS-SETS; VAPOR-LIQUID; PREDICTION; ENERGY; MIXTURES; WATER
categoria
Engineering
autores
de Souza, ET Jr; Alcantara, ML; Staudt, PB; Coutinho, JAP; Soares, RD
nossos autores
Murilo Leite Alcantara
Investigador JúniorProjectos
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). This work has received funding from the European Innovation Council (EIC) under grant agreement 101046742 (MeBattery). The EIC receives support from the European Union's Horizon Europe research and innovation program, grant agreement 101192964 (Ilimited). This work was supported by CAPES-Brazil under grant no. 88887.936462/2024-00.