ADFCRS-2010¶

The COSMO-RS Database ADFCRS-2010 contains 1892 compounds, mostly solvents and small molecules. This database consists of ADF COSMO result (.coskf) files, which are results of ADF quantum mechanical calculations using COSMO, with settings suitable for use in our COSMO-RS module. The geometries have been optimized with ADF. This database makes the COSMO-RS functionality much easier and faster (the time-consuming DFT step is already done ..) to use.

The starting point for this database was a database of structures made by Prof. Sandler’s group at the University of Delaware. The work of the Sandler group is based in part on earlier work by the group of Prof. Liu at Virginia Technical University, reported in these papers:

Mullins, E.; Oldland, R.; Liu, Y.A.; Wang, S.; Sandler, S.I.; Chen, C.-C.; Zwolak, M.; Seavey, K.C. Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods. Ind. Eng. Chem. Res. 2006, 45 (12), 4389-4415.

Mullins, E.; Liu, Y.A.; Ghaderi, A.; Fast, S.D. Sigma Profile Database for Predicting Solid Solubility in Pure and Mixed Solvent Mixtures for Organic Pharmacological Compounds with COSMO-Based Thermodynamic Methods. Ind. Eng. Chem. Res. 2008, 47 (5), 1707-1725.

Phillips, K.L.; Sandler, S.I.; Greene, R.W.; Di Toro, D.M. Quantum Mechanical Predictions of the Henry’s Law Constants and Their Temperature Dependence for the 209 Polychlorinated Biphenyl Congeners. Environ. Sci. Technol. 2008, 42 (22), 8412-8418.

All structures in the database ADFCRS-2010 differ from those in the papers above, as they are the result of ADF geometry optimizations.

ADFCRS-IL-2014¶

Ionic liquids (ILs), usually consisting of a large organic cation and a small inorganic polyatomic anion, have attracted considerable attention in recent years due to their unique thermophysical properties. The low vapor pressure and high conductivity of these molten salts combined with highly tunable properties, have resulted in highly diverse applications across many different fields in chemistry, materials science (battery electrolytes), chemical engineering (gas sorption and purification), and many more.

The COSMO-RS ionic liquid database ADFCRS-IL-2014 contains 80 cations and 56 anions. This ADFCRS-IL-2014 database consists of ADF COSMO result (.coskf) files, from standard ADF quantum mechanical calculations, as described in COSMO-RS GUI Tutorial: COSMO result files.

SCM gratefully acknowledges Prof. Zhigang Lei’s research group (State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, China) for providing the ionic liquid database as well as the corresponding tutorial.

The work of Zhigang Lei group based on the COSMO-RS model using the ADF software is listed as follows:

Z. Lei, C. Dai, J. Zhu, B. Chen, Extractive distillation with ionic liquids: A review, AIChE Journal 60, 3312 (2014)

Z. Lei, C. Dai, B. Chen, Gas solubility in ionic liquids, Chemical Reviews 14, 1289 (2014)

Z. Lei, J. Han, Q. Li, and B. Chen, Process Intensification on the Supercritical Carbon Dioxide Extraction of Low-Concentration Ethanol from Aqueous Solutions, Industrial Engineering Chemistry research 51, 2730 (2012)

Z. Lei, J. Han, B. Zhang, Q. Li, J. Zhu, and B. Chen, Solubility of CO₂ in Binary Mixtures of Room-Temperature Ionic Liquids at High Pressures, Journal of Chemical Engineering data 57, 2153 (2012)

Z. Lei, C. Dai, X. Liu, L. Xiao, and B. Chen, Extension of the UNIFAC Model for Ionic Liquids, Industrial Engineering Chemistry research 51, 12135 (2012)

Z. Lei, C. Dai, Q. Yang, J. Zhu, and B. Chen, UNIFAC model for ionic liquid-CO (H₂ ) systems: An experimental and modeling study on gas solubility, AIChE Journal (2014), DOI: 10.1002/aic.14606