The present work discusses the characteristics of solvation (Gibbs energy, enthalpic and entropic terms of Gibbs energy) for ketoprofen together with other nonsteroidal antiinflammatory drugs (NSAIDs) in aliphatic alcohols. Ketoprofen was studied by classical thermoanalytical methods of sublimation calorimetry, solution calorimetry, and solubility. Temperature dependence of the saturated vapor pressure was determined, and the sublimation enthalpy, delta H(sub) (0) and sublimation entropy, delta S(sub)(0), as well as their respective relative fractions in the total process were calculated. The parameters yielded for ketoprofen were compared with the respective literature data of other benzophenone derivatives. The Gibbs energy of solvation as well as enthalpic and entropic terms thereof in aliphatic alcohols were also studied for ketoprofen and compared with the properties of model substances and other NSAIDs (benzoic acid, diflunisal, flurbiprofen, and naproxen). In all cases, the major driving force of the solvation process is enthalpy. Correlations were derived between Gibbs energy of solvation in octanol, delta G(solv)(oct), and the transfer Gibbs energy from water to octanol, delta G(tr)(0).
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http://dx.doi.org/10.1002/jps.10512 | DOI Listing |
Nat Commun
January 2025
Institute for Materials Science, University of Stuttgart, D-70569, Stuttgart, Germany.
The knowledge of diffusion mechanisms in materials is crucial for predicting their high-temperature performance and stability, yet accurately capturing the underlying physics like thermal effects remains challenging. In particular, the origin of the experimentally observed non-Arrhenius diffusion behavior has remained elusive, largely due to the lack of effective computational tools. Here we propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at the density-functional-theory level.
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January 2025
Department of Physical Chemistry, University of Tabriz, Tabriz, Iran.
Nat Commun
January 2025
Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, China.
2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) derivatives are typical catholytes in aqueous organic redox flow batteries (AORFBs), but reported lifetime of them is limited. We find that the increase of Hirshfeld charge decreases the Gibbs free energy change (ΔG) values of side reactions of TEMPO, a near-linear relationship, and then exacerbates their degradation. Here we predict and synthesize a TEMPO derivative, namely TPP-TEMPO, by analyzing the Hirshfeld charge.
View Article and Find Full Text PDFInt J Pharm
December 2024
Center for Science of Imperatriz, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil. Electronic address:
This study reports the synthesis and the experimental-theoretical characterization of a new coamorphous system consisting of ethionamide (ETH) and mandelic acid (MND) as a coformer. The solid dispersion was synthesized using the slow solvent evaporation method in an ethanolic medium. The structural, vibrational, and thermal properties of the system were characterized.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
State Key Laboratory of Mechanics and Control for Aerospace Structures, MOE Key Laboratory for Intelligent Nano Materials and Devices, College of Aerospace Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China.
Pristine transition metal dichalcogenide (TMD) monolayers are generally regarded as exhibiting low chemical reactivity due to their inert surfaces. Our extensive first-principles calculations, which incorporate an explicit solvation model, reveal that the catalytic performance of pristine TMD MX (where M = Mo or W, and X = S, Se or Te) monolayers for hydrogen evolution reaction can be significantly altered and enhanced through mechanically bending deformation. For a WTe monolayer, its hydrogen adsorption Gibbs free energy decreases to 0.
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