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Macroscopic and Microscopic Thermodynamics: From Fundamentals to Present Applications

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 May 2022) | Viewed by 9302

Special Issue Editors

Group of Applied Thermodynamics and Surfaces (GATHERS), Universidad de Zaragoza, Zaragoza, Spain
Interests: thermophysical properties; thermodynamic modeling; calorimetry; pressurized fluids; ionic liquids; solubilities; electrochemistry; electrolytes
Special Issues, Collections and Topics in MDPI journals
Associate Professor of Physical Chemistry, Universidad de Zaragoza, Zaragoza, Spain
Interests: advanced separation methods; supercritical fluids; process development; thermodynamic properties; biocides; cosmetic; thermodynamics; solvation; fluid mixtures
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

As in the case of other “frontier” areas of knowledge, thermodynamics stand out, along with other sciences, in taking on new challenges in solving problems, and ultimately in the transfer of knowledge. But for these purposes, it is necessary to identify the fields of interest in which there are demands and to close the communication gaps that currently exist between experimental and theoretical researchers. A mission that is not easy but not impossible.

In recent decades, the incorporation of the molecular point of view of matter, combining laws of classical and statistical thermodynamics with chemical-physical models of the structure of matter and intermolecular forces, has allowed the development of procedures that are very useful to solve a wide variety of problems in fields so diverse as those of chemistry, chemical engineering, materials, energy, food or health sciences. New possibilities have also been opened by the increase in computing power and the development of software whose handling is in many cases quite affordable.

This Special Issue represents an invitation to researchers on the field of molecular thermodynamics and other related fields to contribute their works, gathering together and promoting their research lines and building bridges between the basic aspects of science and the new developments on technological processes and materials.

Prof. Dr. José S. Urieta
Guest Editors
Dr. Ana M. Mainar
Co-Guest Editor

Manuscript Submission Information

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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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • Thermophysical properties
  • Statistical thermodynamics
  • Intermolecular forces
  • Molecular models
  • Applied thermodynamics
  • Phase equilibria
  • Transport across interfaces
  • Process modeling
  • Advanced separation processes

Published Papers (4 papers)

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Research

22 pages, 2642 KiB  
Article
Supercritical Antisolvent Fractionation of Antioxidant Compounds from Salvia officinalis
Int. J. Mol. Sci. 2021, 22(17), 9351; https://doi.org/10.3390/ijms22179351 - 28 Aug 2021
Cited by 1 | Viewed by 2107
Abstract
The increasing interest towards greener antioxidants obtained via natural sources and more sustainable processes encourages the development of new theoretical and experimental methods in the field of those compounds. Two advanced separation methods using supercritical CO2 are applied to obtain valuable antioxidants [...] Read more.
The increasing interest towards greener antioxidants obtained via natural sources and more sustainable processes encourages the development of new theoretical and experimental methods in the field of those compounds. Two advanced separation methods using supercritical CO2 are applied to obtain valuable antioxidants from Salvia officinalis, and a first approximation to a QSAR model relating molecular structure with antioxidant activity is explored in order to be used, in the future, as a guide for the preselection of compounds of interest in these processes. Separation experiments through antisolvent fractionation with supercritical CO2 were designed using a Response Surface Methodology to study the effect of pressure and CO2 flow rate on both mass yields and capability to obtain fractions enriched in three antioxidant compounds: chlorogenic acid, caffeic acid and rosmarinic acid which were tracked using HPLC PDA. Rosmarinic acid was completely retained in the precipitation vessel while chlorogenic and caffeic acids, though distributed between the two separated fractions, had a major presence in the precipitation vessel too. The conditions predicted for an optimal overall yield and enrichment were 148 bar and 10 g/min. Although a training dataset including much more compounds than those now considered can be recommended, descriptors calculated from the σ-profiles provided by COSMO-RS model seem to be adequate for estimating the antioxidant activity of pure compounds through QSAR. Full article
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15 pages, 2248 KiB  
Article
Pattern Formation upon Evaporation of Sessile Droplets of Polyelectrolyte/Surfactant Mixtures on Silicon Wafers
Int. J. Mol. Sci. 2021, 22(15), 7953; https://doi.org/10.3390/ijms22157953 - 26 Jul 2021
Cited by 5 | Viewed by 1755
Abstract
The formation of coffee-ring deposits upon evaporation of sessile droplets containing mixtures of poly(diallyldimethylammonium chloride) (PDADMAC) and two different anionic surfactants were studied. This process is driven by the Marangoni stresses resulting from the formation of surface-active polyelectrolyte–surfactant complexes in solution and the [...] Read more.
The formation of coffee-ring deposits upon evaporation of sessile droplets containing mixtures of poly(diallyldimethylammonium chloride) (PDADMAC) and two different anionic surfactants were studied. This process is driven by the Marangoni stresses resulting from the formation of surface-active polyelectrolyte–surfactant complexes in solution and the salt arising from the release of counterions. The morphologies of the deposits appear to be dependent on the surfactant concentration, independent of their chemical nature, and consist of a peripheral coffee ring composed of PDADMAC and PDADMAC–surfactant complexes, and a secondary region of dendrite-like structures of pure NaCl at the interior of the residue formed at the end of the evaporation. This is compatible with a hydrodynamic flow associated with the Marangoni stress from the apex of the drop to the three-phase contact line for those cases in which the concentration of the complexes dominates the surface tension, whereas it is reversed when most of the PDADMAC and the complexes have been deposited at the rim and the bulk contains mainly salt. Full article
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15 pages, 3073 KiB  
Article
Influence of Small Quantities of Water on the Physical Properties of Alkylammonium Nitrate Ionic Liquids
Int. J. Mol. Sci. 2021, 22(14), 7334; https://doi.org/10.3390/ijms22147334 - 08 Jul 2021
Cited by 7 | Viewed by 2147
Abstract
This paper presents a comprehensive study of two alkylammonium nitrate ionic liquids. As part of this family of materials, mainly ethylammonium nitrate (EAN) and also propylammonium nitrate (PAN) have attracted a great deal of attention during the last decades due to their potential [...] Read more.
This paper presents a comprehensive study of two alkylammonium nitrate ionic liquids. As part of this family of materials, mainly ethylammonium nitrate (EAN) and also propylammonium nitrate (PAN) have attracted a great deal of attention during the last decades due to their potential applications in many fields. Although there have been numerous publications focused on the measurement of their physical properties, a great dispersion can be observed in the results obtained for the same magnitude. One of the critical points to be taken into account in their physical characterization is their water content. Thus, the main objective of this work was to determine the degree of influence of the presence of small quantities of water in EAN and PAN on the measurement of density, viscosity, electrical conductivity, refractive index and surface tension. For this purpose, the first three properties were determined in samples of EAN and PAN with water contents below 30,000 ppm in a wide range of temperatures, between 5 and 95 °C, while the last two were obtained at 25 °C. As a result of this study, it has been concluded that the presence of water is critical in those physical properties that involve mass or charge transport processes, resulting in the finding that the absolute value of the average percentage change in both viscosity and electrical conductivity is above 40%. Meanwhile, refractive index (≤0.3%), density (≤0.5%) and surface tension (≤2%) present much less significant changes. Full article
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15 pages, 2177 KiB  
Article
Highly Hydrophilic and Lipophilic Derivatives of Bile Salts
Int. J. Mol. Sci. 2021, 22(13), 6684; https://doi.org/10.3390/ijms22136684 - 22 Jun 2021
Cited by 4 | Viewed by 1878
Abstract
Lipophilicity of 15 derivatives of sodium cholate, defined by the octan-1-ol/water partition coefficient (log P), has been theoretically determined by the Virtual log P method. These derivatives bear highly hydrophobic or highly hydrophilic substituents at the C3 position of the [...] Read more.
Lipophilicity of 15 derivatives of sodium cholate, defined by the octan-1-ol/water partition coefficient (log P), has been theoretically determined by the Virtual log P method. These derivatives bear highly hydrophobic or highly hydrophilic substituents at the C3 position of the steroid nucleus, being linked to it through an amide bond. The difference between the maximum value of log P and the minimum one is enlarged to 3.5. The partition coefficient and the critical micelle concentration (cmc) are tightly related by a double-logarithm relationship (VirtuallogP=(1.00±0.09)log(cmcmM)+(2.79±0.09)), meaning that the Gibbs free energies for the transfer of a bile anion from water to either a micelle or to octan-1-ol differ by a constant. The equation also means that cmc can be used as a measurement of lipophilicity. The demicellization of the aggregates formed by three derivatives of sodium cholate bearing bulky hydrophobic substituents has been studied by surface tension and isothermal titration calorimetry. Aggregation numbers, enthalpies, free energies, entropies, and heat capacities, ΔCP,demic, were obtained. ΔCP,demic, being positive, means that the interior of the aggregates is hydrophobic. Full article
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