Evidence map›Paper›PMID 41573352›Full record

ArticleIndustrial & engineering chemistry research2025

Development of a COSMO-SAC Parametrization with Advanced QM Method TZVPD-FINE.

Edgar T de Souza, Murilo L Alcantara, Paula B Staudt, João A P Coutinho, Rafael de P Soares

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Article in Industrial & engineering chemistry research, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

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2citing papers in PubMed
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1 · What the graph read from it

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3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
  2. Predicting Miscibility of Ionic Liquids in Binary Mixtures.Journal of chemical information and modeling · 2026
    Article
4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Edgar T de SouzaVirtual Laboratory for Properties Prediction (LVPP), Chemical Engineering Department, Federal University of Rio Grande do Sul, Rua Ramiro Barcelos, 2777, Porto Alegre, RS CEP 90035-007, Brazil.ORCID https://orcid.org/0000-0003-4411-8046
Murilo L AlcantaraCICECO-Aveiro Institute of Materials, Chemistry Department, University of Aveiro, Aveiro 3810-193, Portugal.ORCID https://orcid.org/0000-0002-4312-1836
Paula B StaudtVirtual Laboratory for Properties Prediction (LVPP), Chemical Engineering Department, Federal University of Rio Grande do Sul, Rua Ramiro Barcelos, 2777, Porto Alegre, RS CEP 90035-007, Brazil.
João A P CoutinhoCICECO-Aveiro Institute of Materials, Chemistry Department, University of Aveiro, Aveiro 3810-193, Portugal.ORCID https://orcid.org/0000-0002-3841-743X
Rafael de P SoaresVirtual Laboratory for Properties Prediction (LVPP), Chemical Engineering Department, Federal University of Rio Grande do Sul, Rua Ramiro Barcelos, 2777, Porto Alegre, RS CEP 90035-007, Brazil.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

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.

Identifiers

PMID41573352
PMCPMC12821137

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.