Mathematical derivation of the Jouyban-Acree model to represent solute solubility data in mixed solvents at various temperatures

The key aim of the present work is to analyze the magnetohydrodynamic 2D flow of Williamson type nanofluid. Heat and mass transfer impacts are carried out in the manifestation of nonlinear thermal radiation, Cattaneo–Christov heat and mass flux models and varying thicker surface. By applying the appropriate similarity transformations, the mathematical equations of velocity, temperature and volume fraction transform to NODEs. An analytical scheme is pragmatic to estimate the convergence solutions in terms of power series. The dimensionless velocity profile, temperature profile and nanoparticle volume fraction with the administrative physical aspects are depicted through graphs. It is evidently ostensible that the dimensionless velocity declines for the augmented index parameter and wall thickness while cumulative values of M and $$ \beta $$
 , the horizontal fluid velocity decreases. Temperature specie upsurges with rising of Nb, Nt, $$ n,\;\beta ,\;R_{d} ,\theta_{w} $$
 and M. Consequently demotes with the higher values of Pr and $$ De_{1} . $$
 Nanoparticle volumetric specie escalates with the growing effects of Nt, while it diminishes with Nb, Sc and $$ De_{2} . $$
 Comparison is the key procedure for validation our results with the earlier literature.

/pdf/analytical-study-for-mhd-flow-of-williamson-nanofluid-with-4z2sg3yz5y.pdf

Analytical study for MHD flow of Williamson nanofluid with the effects of variable thickness, nonlinear thermal radiation and improved Fourier’s and Fick’s Laws

Experimental solubilities were measured for 20 crystalline organic solutes dissolved in propanenitrile and for 13 crystalline organic solutes dissolved in butanenitrile at 298.15 K. Infinite dilution activity coefficient data for solutes dissolved in propanenitrile and butanenitrile have been compiled from the published chemical and engineering literature and converted into gas-to-liquid partition coefficients and water-to-organic solvent partition coefficients through standard thermodynamic relationships. Abraham model correlations were developed for describing solute transfer into both propanenitrile and butanenitrile by combining our measured solubility data with the partition coefficients that we calculated from the published activity coefficient data. The derived Abraham model correlations were found to back-calculate the observed partition coefficients and molar solubility data to within 0.14 log units.

Development of Abraham model correlations for describing the transfer of molecular solutes into propanenitrile and butanenitrile from water and from the gas phase

In computer simulations of solvation effects on chemical reactions, continuum modeling techniques regain popularity as a way to efficiently circumvent an otherwise costly sampling of solvent degrees of freedom. As effective techniques, such implicit solvation models always depend on a number of parameters that need to be determined earlier. In the past, the focus lay mostly on an accurate parametrization of water models. Yet, non-aqueous solvents have recently attracted increasing attention, in particular, for the design of battery materials. To this end, we present a systematic parametrization protocol for the Self-Consistent Continuum Solvation (SCCS) model resulting in optimized parameters for 67 non-aqueous solvents. Our parametrization is based on a collection of ≈6000 experimentally measured partition coefficients, which we collected in the Solv@TUM database presented here. The accuracy of our optimized SCCS model is comparable to the well-known universal continuum solvation model (SMx) family of methods, while relying on only a single fit parameter and thereby largely reducing statistical noise. Furthermore, slightly modifying the non-electrostatic terms of the model, we present the SCCS-P solvation model as a more accurate alternative, in particular, for aromatic solutes. Finally, we show that SCCS parameters can, to a good degree of accuracy, also be predicted for solvents outside the database using merely the dielectric bulk permittivity of the solvent of choice.

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme.

Updated Abraham solvation parameter model correlations are derived for describing the partitioning and solubility behaviour of organic nonelectrolyte solutes and inorganic gases in both anhydrous butanone and cyclohexanone solvents. The butanone and cyclohexanone correlations are based on data sets that contain 103 and 72 experimental data points, respectively. The derived correlations for butanone describe the experimental partitioning and solubility behaviour to within a standard deviation of 0.145 log units. A slightly smaller standard deviation of 0.135 was observed between the experimental and back-calculated values for the cyclohexanone solvent correlation equations.

Updated Abraham model correlations for correlating solute transfer into dry butanone and dry cyclohexanone solvents

Spectroscopic methods are employed to measure the solubility of 2-methyl-3-nitrobenzoic acid dissolved in 10 alcohol, 3 alkyl ether, 5 alkyl acetate and 3 alkoxyalcohol solvents at 298.2 K. 2-Methyl-3-nitrobenzoic acid is believed to exist in monomeric form in each of the organic solvents studied. The measured solubilities are used to calculate the Abraham model solute descriptors for the monomeric form of 2-methyl-3-nitrobenzoic acid, which will enable one to predict the solubility of 2-methyl-3-nitrobenzoic acid in additional organic solvents. The derived solute descriptors back-calculated the observed solubility data to within 0.06 log units.

Determination of Abraham model solute descriptors for 2-methyl-3-nitrobenzoic acid from measured solubility data in alcohol, alkyl ether, alkyl acetate and 2-alkoxyalcohol mono-solvents

A gas chromatographic headspace analysis method was used to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K. Solubilities were also determined at 298.15 K for 23 crystalline nonelectrolyte organic compounds in triethylene glycol based on spectroscopic absorbance measurements. The experimental results of the headspace chromatographic and spectroscopic solubility measurements were converted to gas-to-triethylene glycol and water-to-triethylene glycol partition coefficients, and molar solubility ratios using standard thermodynamic relationships. Expressions were derived for solute transfer into triethylene glycol by combining our measured experimental values with published literature data. Mathematical correlations based on the Abraham model describe the observed partition coefficient and solubility data to within 0.16 log10 units (or less).

/pdf/abraham-model-correlations-for-triethylene-glycol-solvent-5b98ej96xk.pdf

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

Abraham model solute descriptors are determined for 4-nitropyrazole based on published solubility data for 4-nitropyrazole dissolved in binary aqueous-methanol and aqueous-ethanol solvent mixtures at 298.15 K. The calculated solute descriptors enable the solubility of 4-nitropyrazole to be estimated in more than 80 different organic solvents. Also calculated from the published solubility data are the preferential solvation parameters, obtained from the inverse Kirkwood–Buff integrals, for describing the solvent distribution around the dissolved 4-nitropyrazole solute molecule.

Determination of Abraham model solute descriptors and preferential solvation from measured solubilities for 4-nitropyrazole dissolved in binary aqueous-organic solvent mixtures

Ashley M. Ramirez

Papers

Determination of Abraham model solute descriptors for 2-methyl-3-nitrobenzoic acid from measured solubility data in alcohol, alkyl ether, alkyl acetate and 2-alkoxyalcohol mono-solvents

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

Determination of Abraham model solute descriptors and preferential solvation from measured solubilities for 4-nitropyrazole dissolved in binary aqueous-organic solvent mixtures