Unlabelled: We compiled an experimental database for the surface tension of binary mixtures containing a wide variety of fluids, from the chemical classes (water, alcohols, amines, ketones, linear and branched alkanes, naphthenes, aromatics, refrigerants, and cryogens). The resulting data set includes 65 pure fluids and 154 binary pairs with a total of 8205 points. We used this database to test the performance of a parachor model for the surface tension of binary mixtures. The model uses published correlations to determine the parachors of the pure fluids. The model has a single, constant binary interaction parameter for each pair that was found by fitting experimental mixture data. It can be also used in a predictive mode when the interaction parameters are set to zero. We present detailed comparisons on the performance of the model for both cases. In general, the parachor model in a predictive mode without fitted interaction parameters can predict the surface tension of binary mixtures of non-polar mixtures such as linear and branched alkanes, linear and branched alkanes with naphthenes, aromatics with aromatics, aromatics with naphthenes, and mixtures of linear alkanes of similar sizes with an average absolute percentage deviation of about 3 % or less. Polar mixtures of halocarbons with other halocarbons and also polar/nonpolar mixtures of alkanes with halocarbons could be modeled with an average absolute deviation of less than 0.35 mN·m with the use of a binary interaction parameter. The parachor model even with a fitted binary interaction parameter performs poorly for mixtures of water and organic compounds and is not recommended.
Supplementary Information: The online version contains supplementary material available at 10.1007/s10765-023-03216-z.
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http://dx.doi.org/10.1007/s10765-023-03216-z | DOI Listing |
Int J Thermophys
June 2023
Applied Chemicals and Materials Division, National Institute of Standards and Technology, 325 Broadway, Boulder, CO 80305 USA.
Unlabelled: We compiled an experimental database for the surface tension of binary mixtures containing a wide variety of fluids, from the chemical classes (water, alcohols, amines, ketones, linear and branched alkanes, naphthenes, aromatics, refrigerants, and cryogens). The resulting data set includes 65 pure fluids and 154 binary pairs with a total of 8205 points. We used this database to test the performance of a parachor model for the surface tension of binary mixtures.
View Article and Find Full Text PDFJ Chem Theory Comput
July 2023
Department of Chemical Engineering, Brigham Young University, Provo, Utah 84602, United States.
Thermophysical properties of organic compounds are used in countless scientific, engineering, and industrial settings in developing theories, designing new systems and devices, analyzing costs and risks, and improving existing infrastructure. Often, due to costs, safety, prior interest, or procedural difficulties, experimental values for desired properties are not available and must be predicted. The literature is filled with prediction techniques, but even the best traditional methods have significant errors compared to what is possible considering experimental uncertainty.
View Article and Find Full Text PDFJ Phys Chem B
January 2023
Center of Innovation for Flow through Porous Media, Department of Petroleum Engineering, University of Wyoming, Laramie, Wyoming82071, United States.
Liquid-vapor interfacial properties of alkane mixtures present a challenge for experimental determination, especially under conditions relevant to the energy industry processes. Molecular dynamics (MD) simulations can accurately predict interfacial tensions (IFTs) for complex alkane mixtures under virtually any conditions, thereby alleviating the need for difficult and costly experiments. MD simulations with the CHARMM force field and empirical corrections for the IFT and pressure were used to obtain the IFT for three binary mixtures of ethane (with -pentane, -hexane, and -nonane) and a ternary system (ethane/-butane/-decane) under a variety of conditions.
View Article and Find Full Text PDFInt J Mol Sci
December 2022
Laboratory of Bioorganic Compounds Synthesis and Analysis, Medical University of Lublin, 4A Chodźki Street, 20-093 Lublin, Poland.
The quantitative structure-activity relationship (QSAR) methodology was used to predict the blood-brain permeability (log ) for 65 synthetic heterocyclic compounds tested as promising drug candidates. The compounds were characterized by different descriptors: lipophilicity, parachor, polarizability, molecular weight, number of hydrogen bond acceptors, number of rotatable bonds, and polar surface area. Lipophilic properties of the compounds were evaluated experimentally by micellar liquid chromatography (MLC).
View Article and Find Full Text PDFJ Phys Chem B
June 2021
Center of Innovation for Flow through Porous Media, Department of Petroleum Engineering, University of Wyoming, Laramie, Wyoming 82071, United States.
Molecular dynamics (MD) simulations were used to study vapor-liquid equilibrium interfacial properties of -alkane and -alkane/CO mixtures over a wide range of pressure and temperature conditions. The simulation methodology, based on CHARMM molecular mechanics force field with long-range Lennard-Jones potentials, was first validated against experimental interfacial tension (IFT) data for two pure -alkanes (-pentane and -heptane). Subsequently, liquid-vapor equilibria of CO/-pentane, propane/-pentane, and propane/-hexane mixtures were investigated at temperatures from 296 to 403 K and pressures from 0.
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