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

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

Deadline for manuscript submissions: 31 May 2024 | Viewed by 1733

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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

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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researchers published in that Special Issue with high quality contributions and moreover many other articles remained unpublished due to the closing date established for article submission.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.

(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 www.mdpi.com 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 (2 papers)

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Research

30 pages, 1558 KiB

Open AccessArticle

Calculation of the Three Partition Coefficients logP_ow, logK_oa and logK_aw 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 - 01 Mar 2024

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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 logP_ow, logK_oa and logK_aw. 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 logP_ow data of 3332 molecules and the experimental logK_oa 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 logK_aw has been derived from the calculated values of the former two descriptors and compared with the experimentally determined logK_aw 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 logP_ow, 27,069 logK_oa and 26,220 logK_aw 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

Open AccessArticle

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 946

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 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 (

l o g_{10} P_{l d p e / l i p i d}

) 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 (

l o g_{10} P_{l d p e / h e x a n e}

) model established from a previous study, are used to predict and compare the ranges and values of

P_{l d p e / s}

(s = lipids and hexane) for the observed LDPE extractables over a wide hydrophobicity range in

l o g_{10} P_{o / 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 (

P_{l d p e / l i p i d} < 1

), and the values of

P_{l d p e / l i p i d}

are always lower than those of

P_{l d p e / h e x a n e}

, 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