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Recent Advances in the Behavior of Liquids in Honor of...
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Recent Advances in the Behavior of Liquids in Honor of Prof. Dr. William Acree Jr.

A special issue of Liquids (ISSN 2673-8015).

Deadline for manuscript submissions: 15 July 2024 | Viewed by 2927

Special Issue Editors

Prof. Dr. William E. Acree, Jr.

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Guest Editor
Department of Chemistry, University of North Texas, Denton, TX 76203, USA
Interests: chemical and solution thermodynamics; solute transfer properties; phase equilibria
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Juan Ortega Saavedra

E-Mail Website
Guest Editor
Division of Thermal Engineering and Instrumentation, University of Las Palmas de Gran Canaria, 35017-Las Palmas de Gran Canaria, Canary Islands, Spain
Interests: thermodynamic modeling; EoS; simulation of chemical engineering processes; properties of liquid solutions; behavior of pure liquid and solutions
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

As a second part of the Special Issue: Modeling of Liquids Behavior: Experiments, Theory and Simulations.

This Special Issue is dedicated to Prof. Dr. William Acree Jr. for his extensive and outstanding research work in the field of Thermodynamics and the physico-chemistry of materials, especially fluids. This Special Issue arises as a continuation of a previous one since many researchers published in that Special Issue with high quality contributions and moreover many other articles remained unpublished due to the closing date established for article submission. For this reason, a second part of the earlier Special Issue is now proposed, which is expanded to include more current topics in addition to those included in the first part of the Special Issue. Therefore, the subject matter proposed in the title for this second part, as it was for the first, is quite broad and, although we give some indications below, articles with other research presenting advances in other directions, especially those of social nature, such as those related to water, health, energy, or waste management, will be well received. Some suggested topics are:

- Articles related to computational research, such as:

(a) Development and application of theoretical models of the behavior of fluid systems. Improvement of existing models.

(b) The use of relevant algorithms, highlighting possible improvements in computation.

(c) The use of artificial-intelligence-based approaches in characterization/modeling fluid behaviour processes.

(d) Work related to computational thermodynamics applicable to non-ideal systems.

- Works related to the improvements in industrial processes, contributing to greater efficiency and sustainability.

- In addition, it is interesting to continue with some of the items established in the first part of this Special Issue, such as:

- New developments in experimental work.

- Experimental contributions on multicomponent systems, with measurements of thermophysical properties and phase equilibria.

- Experimental and theoretical contributions in the field of transport properties, which are important in process engineering practice.

- Use of equations of state applicable to both pure compounds and liquid solutions.

- Critical reviews of existing works providing a positive contribution.

- Work related to power cycles, using less polluting synthetic fuels (whose characteristics are measured), both for power generation and consumption (refrigerant fluids).

Prof. Dr. William E. Acree, Jr.
Prof. Dr. Juan Ortega Saavedra
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at mdpi.longhoe.net by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Liquids is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Published Papers (5 papers)

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Research

15 pages, 793 KiB  
Article
Abraham General Solvation Parameter Model: Predictive Expressions for Solute Transfer into Isobutyl Acetate
by Ramya Motati, Trisha Kandi, Jilawan Francis, Jocelyn Chen, Emily Yao, Saikiran Motati, Audrey Chen, Dhishithaa Kumarandurai, Nikita Shanmugam and William E. Acree, Jr.
Liquids 2024, 4(3), 470-484; https://doi.org/10.3390/liquids4030026 (registering DOI) - 1 Jul 2024
Viewed by 150
Abstract
Mole fraction of solubilities are reported for the: o-acetoacetanisidide, anthracene, benzoin, 4-tert-butylbenzoic acid, 3-chlorobenzoic acid, 3-chlorobenzoic acid, 2-chloro-5-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 3,4-dichlorobenzoic acid, 2,3-dimethoxybenzoic acid, 3,4-dimethoxybenzoic acid, 3,5-dimethoxybenzoic acid, 3,5-dinitrobenzoic acid, diphenyl sulfone, 2-ethylanthraquinone, 2-methoxybenzoic acid, 4-methoxybenzoic acid, 2-methylbenzoic acid, [...] Read more.
Mole fraction of solubilities are reported for the: o-acetoacetanisidide, anthracene, benzoin, 4-tert-butylbenzoic acid, 3-chlorobenzoic acid, 3-chlorobenzoic acid, 2-chloro-5-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 3,4-dichlorobenzoic acid, 2,3-dimethoxybenzoic acid, 3,4-dimethoxybenzoic acid, 3,5-dimethoxybenzoic acid, 3,5-dinitrobenzoic acid, diphenyl sulfone, 2-ethylanthraquinone, 2-methoxybenzoic acid, 4-methoxybenzoic acid, 2-methylbenzoic acid, 3-methylbenzoic acid, 2-methyl-3-nitrobenzoic acid, 3-methyl-4-nitrobenzoic acid, 4-methyl-3-nitrobenzoic acid, 2-naphthoxyacetic acid, 3-nitrobenzoic acid, 4-nitrobenzoic acid, salicylamide, thioxanthene-9-one, 3,4,5-trimethoxybenzoic acid, and xanthene dissolved in isobutyl acetate at 298.15 K. The results of our experimental measurements, combined with the published literature data, were used to obtain Abraham model equations for isobutyl acetate. The mathematical correlations presented in the current study describe the observed molar solubility ratios of the solutes dissolved in isobutyl acetate to within an overall standard deviation of 0.12 log units or less. Full article
(This article belongs to the Special Issue Recent Advances in the Behavior of Liquids in Honor of Prof. Dr. William Acree Jr.)
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14 pages, 1186 KiB  
Article
Vaporization Enthalpies and Vapor Pressures of 5α-Androstane and 5α-Cholestane by Correlation Gas Chromatography
by Christian Fischer-Lodike, Mohammad Albinsaad and James S. Chickos
Liquids 2024, 4(3), 456-469; https://doi.org/10.3390/liquids4030025 - 27 Jun 2024
Viewed by 157
Abstract
Vaporization enthalpies and vapor pressures of 5α-androstane and 5α-cholestane are reported using correlation gas chromatography (CGC). The results for 5α-cholestane are compared to both estimated and experimental values reported previously for 5α-cholestane. The results are generally in agreement with the literature within the [...] Read more.
Vaporization enthalpies and vapor pressures of 5α-androstane and 5α-cholestane are reported using correlation gas chromatography (CGC). The results for 5α-cholestane are compared to both estimated and experimental values reported previously for 5α-cholestane. The results are generally in agreement with the literature within the reported uncertainties. A simple method for reducing the amount of curvature in logarithm plots of vapor pressures as a function of K/T when using n-alkanes as standards in CGC experiments is also reported. This may prove useful in evaluating vapor pressures of rigid hydrocarbons at high temperatures. Full article
(This article belongs to the Special Issue Recent Advances in the Behavior of Liquids in Honor of Prof. Dr. William Acree Jr.)
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13 pages, 1559 KiB  
Article
Dissolution Thermodynamics and Preferential Solvation of Phenothiazine in Some Aqueous Cosolvent Systems
by Fleming Martínez, María Ángeles Peña and Abolghasem Jouyban
Liquids 2024, 4(2), 443-455; https://doi.org/10.3390/liquids4020024 - 20 Jun 2024
Viewed by 207
Abstract
Published equilibrium mole fraction solubilities of phenothiazine in ethanol, propylene glycol and water as mono-solvents at several temperatures were investigated to find standard apparent thermodynamic quantities of dissolution mixing and solvation based on the van’t Hoff and Gibbs equations. Further, by processing the [...] Read more.
Published equilibrium mole fraction solubilities of phenothiazine in ethanol, propylene glycol and water as mono-solvents at several temperatures were investigated to find standard apparent thermodynamic quantities of dissolution mixing and solvation based on the van’t Hoff and Gibbs equations. Further, by processing the reported mole fraction solubility values of phenothiazine in some aqueous cosolvent mixtures at T/K = 298.2, the inverse Kirkwood–Buff integrals treatment demonstrated preferential hydration of phenothiazine in water-rich mixtures and preferential solvation of this agent by cosolvents in mixtures of 0.24 < x1 < 1.00 in the {ethanol (1) + water (2)} mixed system and mixtures of 0.18 < x1 < 1.00 in the {propylene glycol (1) + water (2)} mixed system. Full article
(This article belongs to the Special Issue Recent Advances in the Behavior of Liquids in Honor of Prof. Dr. William Acree Jr.)
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30 pages, 1558 KiB  
Article
Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group-Additivity Method
by Rudolf Naef and William E. Acree, Jr.
Liquids 2024, 4(1), 231-260; https://doi.org/10.3390/liquids4010011 - 1 Mar 2024
Viewed by 693
Abstract
Assessment of the environmental impact of organic chemicals has become an important subject in chemical science. Efficient quantitative descriptors of their impact are their partition coefficients logPow, logKoa and logKaw. We present a group-additivity method that has proven [...] Read more.
Assessment of the environmental impact of organic chemicals has become an important subject in chemical science. Efficient quantitative descriptors of their impact are their partition coefficients logPow, logKoa and logKaw. We present a group-additivity method that has proven its versatility for the reliable prediction of many other molecular descriptors for the calculation of the first two partition coefficients and indirectly of the third with high dependability. Based on the experimental logPow data of 3332 molecules and the experimental logKoa data of 1900 molecules at 298.15 K, the respective partition coefficients have been calculated with a cross-validated standard deviation S of only 0.42 and 0.48 log units and a goodness of fit Q2 of 0.9599 and 0.9717, respectively, in a range of ca. 17 log units for both descriptors. The third partition coefficient logKaw has been derived from the calculated values of the former two descriptors and compared with the experimentally determined logKaw value of 1937 molecules, yielding a standard deviation σ of 0.67 log units and a correlation coefficient R2 of 0.9467. This approach enabled the quick calculation of 29,462 logPow, 27,069 logKoa and 26,220 logKaw values for the more than 37,100 molecules of ChemBrain’s database available to the public. Full article
(This article belongs to the Special Issue Recent Advances in the Behavior of Liquids in Honor of Prof. Dr. William Acree Jr.)
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31 pages, 7460 KiB  
Article
Evaluation of Thermodynamic and Kinetic Contributions to Over-Extraction of Extractables by Nonpolar Organic Solvents in Comparison to Lipids in Exhaustive and Exaggerated Extractions of Medical Devices Based on Abraham Solvation Model and Solvent–Material Interactions Using Low-Density Polyethylene as a Representative Material
by Jianwei Li
Liquids 2024, 4(1), 117-147; https://doi.org/10.3390/liquids4010006 - 23 Jan 2024
Viewed by 1196
Abstract
The thermodynamic and kinetic contributions to the over-extraction of extractables by nonpolar organic solvents relative to biological lipids in exhaustive and exaggerated extractions of medical devices are studied based on the Abraham solvation model and solvent–material interactions, using low-density polyethylene (LDPE) as an [...] Read more.
The thermodynamic and kinetic contributions to the over-extraction of extractables by nonpolar organic solvents relative to biological lipids in exhaustive and exaggerated extractions of medical devices are studied based on the Abraham solvation model and solvent–material interactions, using low-density polyethylene (LDPE) as an exemplary material. The thermodynamic effect is evaluated by the partition constant of extractables between LDPE and extraction solvents, hexane and lipids, defined as the concentration in the polymer phase divided by the concentration in the solvent phase. The Abraham solvation model is used to correlate the measured LDPE-lipid partition constant (log10Pldpe/lipid) to construct the predictive model. Similar models are also derived from the thermodynamic cycle conversion, using the system constants of LDPE-water and Lipid-water partition systems. These constructed models, together with the predictive LDPE-hexane (log10Pldpe/hexane) model established from a previous study, are used to predict and compare the ranges and values of Pldpe/s (s = lipids and hexane) for the observed LDPE extractables over a wide hydrophobicity range in log10Po/w from zero to 30. The solvent-LDPE interactions are examined by the degree of swelling of LDPE by hexane (or other nonpolar solvents) and lipids, including the solvent diffusion rates into the material. These parameters allow the evaluation of kinetic effect on the over-extraction. The extent of over-extraction is compiled directly by experimental “overall” or “specific” migration data or indirectly calculated by the diffusion coefficient of extractables when extracted by hexane or lipids. It is concluded from this study that the extractables distribution between LDPE and lipids highly favors the lipid phase thermodynamically (Pldpe/lipid<1), and the values of Pldpe/lipid are always lower than those of Pldpe/hexane, thereby indicating that the thermodynamic effect is not the cause of over-extraction. It is the kinetic effect that dominantly contributes to the over-extraction, as supported by the material swelling and solvent diffusion rates. Finally, the extent of over-extraction has been established from a few folds to over a hundred-fold, and the median value is 7. Furthermore, the methods adopted and developed in this study can be invaluable tools in other disciplines such as the reliable prediction of extractables from other device materials and environmental sampling. Full article
(This article belongs to the Special Issue Recent Advances in the Behavior of Liquids in Honor of Prof. Dr. William Acree Jr.)
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