Abstract: The term “pristine interface” is used for differentiating emulsions that consist of only water and oil with no surfactant from the Pickering emulsions, which are also surfactant-free but stabilized with colloidal particles. We review 23 papers dedicated to such emulsions prepared from a wide variety of liquids. We studied here the evolution of one of such emulsion, hexadecane-in-water at 4% vl, over a long period of time, from days to weeks. We discovered that the droplet size is growing with time with the rate that depends on mixing conditions, which supports a coalescence hypothesis. However, this coalescence is unusual because the size reaches a certain constant value, which contradicts typical coalescence behavior. In order to explain this peculiarity, we employ a theoretical model that was developed for pristine nano-bubbles stability. We hypothesize the existence of a layer of structured water molecules at the interface, following Eastoe and Ellis (Adv in Colloid and Interface Sci., 134-135, 89-95, 2007) and many other prominent scientists. Then we point out that the Electric Double Layer exerts a force on the water dipole moments in this layer (dielectrostatic force) that compensates Kelvin’s pressure. The droplet size calculated using this model is close to the measured sizes. The second factor associated with this layer is the repulsion of the water dipole moments, which we show can compensate for surface tension parallel to the interface. After ruling out alternative hypotheses with our data, we conclude that the model suggested for explaining the stability of nano-bubbles is also consistent with our results for these “pristine emulsions”.

Abstract: Measurement models that have a chemical composition as one of the arguments require special attention when used with the law of propagation of uncertainty from the Guide to the expression of uncertainty in measurement. The constraint that the amount fractions in a composition add exactly to unity does not only affect the covariance matrix associated with the composition, but also impacts the differentiation of the measurement model to obtain the expressions and values of the sensitivity coefficients. Differentiating the measurement model with respect to each variable individually is not possible as it involves evaluating the model for infeasible inputs, leading to an undefined output. In this work, a numerical method for constrained partial derivatives is presented, enabling using the law of propagation of uncertainty for measurement models with compositions as one of their arguments. The numerical method enables treating the measurement model as a black box and using it with measurement models in the form an algorithm. The numerical method is demonstrated by showing how the uncertainty associated with composition, temperature and pressure can be propagated through an equation of state, in this case the GERG-2008 equation of state. It is shown that this propagation can be done in a few simple steps, requiring only a valid implementation of the measurement model that provides an output value for given input quantities. The numerical differentiation method applies in principle to all differentiable functions of a composition.

Abstract: This work focuses on the preparation and characterization of chitosan (CS) at different degrees of deacetylation (CS 74%, CS 86%, CS 90% and CS 95%) in order to use them as adsorbents to remove fluoride ions. The characterization of the materials was carried out by X-ray diffraction, Infrared spectroscopy and determination the degrees of deacetylation (DD) by conductometric titration. The influence of various physico-chemical parameters such as adsorbent dose, contact time, pH, initial fluoride concentration and temperature were studied. The adsorption kinetics was studied using pseudo-first order and pseudo-second order kinetic equations. The adsorption isotherm was investigated by Langmuir and Freundlich models.

Abstract: Molten salts are increasingly regarded as promising fluids for high-temperature heat transfer, thermal energy storage, and advanced reaction processes, including concentrated solar power (CSP), molten salt oxidation (MSO), and next-generation nuclear reactors. Among these materials, the ternary eutectic mixture Li₂CO₃–Na₂CO₃–K₂CO₃ (32.12–33.36–34.52 wt%) has emerged as a leading candidate due to its wide operating temperature range and favourable thermodynamic characteristics. Despite its relevance, substantial inconsistencies and gaps remain in the available thermophysical property data, posing challenges for reliable design, modelling, and industrial deployment. This work revisits the Li₂CO₃–Na₂CO₃–K₂CO₃ eutectic through a critical assessment of the literature from its reported melting point at 397 °C (670 K) up to approximately 1200 K. Using a methodology inspired by IUPAC-supported strategies previously applied to common liquids such as water and hydrocarbons, we examine the quantity, quality, and coherence of existing measurements. Reference correlations are proposed only where the data are sufficiently robust to justify them. The analysis highlights a pressing need for more accurate and comprehensive measurements—particularly for heat capacity, thermal conductivity, and viscosity—to enable the development of reliable standard reference correlations. Addressing these data deficiencies is essential for advancing the safe and efficient use of molten carbonates in high-temperature energy technologies.

Abstract:

Hydrogen, as an alternative energy carrier, presents significant prospects for the transition to more environmentally friendly energy solutions. However, its efficient and safe storage remains a challenge, as materials with high adsorbent capacity and long-term storage capability are required. This study focuses on the synthesis and characterization of a composite material consisting of carbon fiber and manganese dioxide (MnO₂/CFs), for the purpose of storing hydrogen. Carbon fiber was chosen as the basis for the composition of the composite material due to its large active surface area and its excellent mechanical, thermal, and electrochemical properties. The deposition of MnO₂ on the surface of carbon fibers took place through two different synthetic pathways: electrochemical deposition and chemical synthesis under different conditions. The electrochemical method allowed the development of oxide in more quantity, with optimized structural and chemical properties, while the chemical method had a more basic application but required more time to showcase same or less capacity performance. The elemental analysis of the electrochemically produced composites showcased an average of 40.60 wt% Mn presence, which is an indicator of the quantity of MnO₂ on the surface responsible for hydrogen storage, while the chemically produced showcased an average of 4.21 wt% Mn presence. Manganese oxide’s high specific capacity and reversible redox reaction participation make it suitable for hydrogen storage applications. The obtained results of the hydrogenated samples through physicochemical characterization indicated the formation of the MnOOH intermediate. These findings may be remarked that carbon fiber/MnO₂ composites are promising candidates for hydrogen storage technologies. Finally, the fabricated carbon fiber/MnO₂ composites were applied successfully as working electrodes for analysis of [Fe(CN)₆]^3-/4- redox system in aqueous KCl solutions.

Abstract: High-resolution NMR spectroscopy is the leading method for determining nuclear magnetic moments. It is designed to measure stable nuclei that can be investigated in macroscopic samples. In this work, we discuss the progress in research into light nuclei from the first three periods of the Periodic Table and several selected heavy nuclides. New 1H and 3He nuclei using the Penning trap method are also considered. Both nuclei can be used as references in gaseous mixtures. Gas-phase NMR spectroscopy enables precise measurements of the frequencies and shielding constants of isolated single molecules. They can be used to determine new, accurate nuclear magnetic moments of nuclides in stable, gaseous substances. Particular attention is paid to the importance of diamagnetic corrections for obtaining accurate results. Finding precise diamagnetic corrections - shielding factors, even in the case of light nuclei in molecules, is a big challenge. Up to now, nuclear moments have been obtained primarily from experimental results. The theoretical approach is mostly unable to predict these values accurately. Some remarks are also made on pure theoretical treatments of nuclear moments.

Abstract: Spectral line broadening is a central diagnostic in atomic physics and astrophysics, yet residual linewidths remain even after accounting for conventional mechanisms such as natural, Doppler, collisional, and Stark or Zeeman effects. This study introduces the concept of coherence restructuring work as defined in the First Law of Coherence Thermodynamics, proposing that residual broadening represents the dissipative footprint of non Markovian field engagement. The approach extends thermodynamic formalism to include a memory dependent functional derived from generalized Langevin dynamics, and applies it to atomic spectra. We explain why hydrogen spectra exhibit minimal restructuring, while multi electron atoms and astrophysical systems reveal broadened lines consistent with history dependent coherence demands. Conclusions indicate that residual linewidths encode structural learning processes, reframing quantum collapse as a thermodynamic phenomenon driven by coherence restructuring rather than observer dependent measurement. This interpretation unifies atomic, stellar, and gravitational systems under a single coherence principle, offering a measurable pathway to probe non Markovian dynamics in both laboratory and astrophysical contexts.

Abstract: Materials that store a significant amount of heat in a narrow temperature range by phase change solid-liquid or solid-solid are called Phase Change Materials (PCMs). Many PCMs are members of homologous groups of materials with similar composition and properties. Often, similarities are due to a common molecular composition with a repeating unit, e.g. for n-alkanes H-(CH2)n-H. Typical is an n related trend in the melting temperature. Based on observations on solvents, the question arises if such a trend also exists in eutectic binary mixtures with one component fixed while the other, from a homologous series, is varied. For verification, literature data were collected, specifically experimental data, each set with at least three variations from a single source. Eight data sets were collected, covering eutectic binary mixtures of n-alkanes, n-alkanols, and n-alkanoic acids. With one exception, all data sets show a systematic trend in the melting temperature and the composition. It is shown that the trends can be understood from thermodynamic theories of mixtures (Schröder – van Laar equation) combined with typical trends within homologous series. The findings offer new options in PCM development as well as the selection of PCM for specific application temperatures.

Abstract: The aim of this work was to find an alternative method for the isolation and inactivation of 4-nitrophenol in aqueous solution by complexing it with cyclodextrins. For that, the inclusion complex between cyclodextrins and 4-nitrophenol (4-NP) was investigated using UV-Visible and 1H-NMR spectroscopies. These results allowed us to observe the existence of a strong interaction between (4-NP) and 2-hydroxypropyl-β-cyclodextrin (2-HP-β-CD). Moreover, other specific properties of this complex in solution were also analysed. Thus, apparent partial molar volumes, apparent partial molar adiabatic compressibilities, partial molar volumes of transfer and interaction and intrinsic volumes were determined, allowing to evaluate the characteristics of the complex formed.

Abstract: This study compares the acid dyeing of Polyamide 6 (PA6) fabric using conventional heating and microwave-assisted techniques. C.I. Acid Blue 324 was used to explore the effects of critical process parameters, including pH, temperature, dyeing time, and dye concentration, on color strength (K/S). Conventional dyeing showed an inverse correlation between pH and K/S, with optimal color yield achieved at pH 3.0. Dye uptake was enhanced by increasing temperature, with maximum K/S obtained at 95°C for 30 minutes and the highest dye concentration (1.50 %). In contrast, the microwave-assisted dyeing methodology (160 W) drastically accelerated the process. Optimal conditions for microwave dyeing also favored an acidic media (pH 3.0) and showed a strong positive correlation between microwave exposure time and K/S. The microwave-assisted technique is confirmed as a rapid, energy-efficient, and effective alternative for dyeing PA6, offering significant potential for reduced processing time.

Abstract: An upgraded GAFF2 force field has been used to simulate two fluorinated alcohols, TFE and HFIP, in aqueous solutions at several concentrations. The same force field has also been employed to simulate a 26-residue amphiphilic peptide in several cosolvent/water mixtures to verify and clarify its efficacy in stabilizing the secondary structure. The calculated thermodynamic and structural properties are in agreement with experimental findings. The force field allows a correct description of the secondary structure and affords an accurate characterization of the spatial organization of cosolvent molecules around the peptide.

Abstract:

Parahydrogen-induced hyperpolarization (PHIP) was introduced nearly four decades ago as an elegant solution to one of the fundamental limitations of nuclear magnetic resonance (NMR) — its notoriously low sensitivity. By converting the spin order of parahydrogen into nuclear spin polarization, NMR signals can be boosted by several orders of magnitude. Here we present a portable, compact and cost-effective setup that brings PHIP and Signal Amplification By Reversible Exchange (SABRE) experiments within easy reach, operating seamlessly across ultra-low-field (0–10 μT) and high-field (>1 T) conditions at 50% parahydrogen enrichment. The system provides precise control over bubbling pressure, temperature, and gas flow, enabling systematic studies of how these parameters shape hyperpolarization performance. Using the benchmark Ir-IMes catalyst, we explore the catalyst activation time and response to parahydrogen flow and pressure. Polarization transfer experiments from hydrides to [1-¹³C]pyruvate leading to the estimation of heteronuclear J-coupling are also presented. We further demonstrate the use of Chloro(1,5-cyclooctadiene)[1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene]iridium(I) (Ir-SIPr), a recently introduced catalyst that can also be used for pyruvate hyperpolarization. The proposed design is robust, reproducible, and easy to implement in any laboratory, widening the route to explore and expand the capabilities of parahydrogen-based hyperpolarization.

Abstract: The study presents a systematic machine-learning study of the solubility of diverse pharmaceutical acids in deep eutectic solvents (DESs). Using an automated Du-al-Objective Optimization with Iterative feature pruning (DOO-IT) framework, we analyze a solubility dataset compiled from the literature for eight pharmaceutically important carboxylic acids and augmented with new measurements for mefenamic and niflumic acids in choline chloride– and menthol–based DESs, yielding N = 1,020 data points. Analysis with the corrected Akaike Information Criterion (AICc) reveals two distinct basins of high performance: an ultra-parsimonious 6‑descriptor model and a high-accuracy 16‑descriptor model, exposing a previously unrecognized duality in optimal model complexity. The 6‑descriptor model offers excellent predictive power suitable for rapid virtual screening, while the 16‑descriptor model—featuring a COS-MO‑RS–derived solubility descriptor—delivers the best absolute accuracy for applica-tions requiring maximum quantitative fidelity. These complementary models enable a practical two-tier screening strategy. The dual-solution landscape clarifies the trade-off between complexity and cost in QSPR for DES systems and shows that phys-ically meaningful energetic descriptors can replace or enhance explicit COSMO‑RS predictions depending on the application.

Abstract: Surface coating materials have many applications in various sectors, such as aerospace, medical technology, packaging and construction, due to their unique properties, including self-healing, corrosion resistance and protection from external factors. Their use not only enhances the durability and lifespan of surfaces, but also their functionality and aesthetic value. These coatings can be effective barriers against moisture, oxygen, chemicals and the growth of microorganisms, which makes them indispensable in industries where reliabil-ity and safety are paramount. In the aerospace sector, they provide protection at extreme temperatures and limit component wear. In biomedicine, special coatings improve im-plant compatibility and prevent bacterial adhesion. In packaging, they extend the shelf life of products, while in construction they prevent the degradation of structural elements. This review article examines the main categories of these materials, as well as their advantages and limitations, and demonstrates a comparative evaluation of their use in certain appli-cations.

Abstract: Cancer therapeutics development has been a challenge in medical and scientific areas by their toxicity, biocompatibility and unfortunate side effects on the human body. However, despite advances in early detection and the study of novel treatments, the mortality rate for breast cancer remains high, making it a significant global health concern. Thus, there is still a need for more effective and targeted therapies, where nanotechnology emerges as a promising solution in this field. For this reason, four series of core–shell for breast cancer remains poly(methyl methacrylate, MMA) nanoparticles functionalized with acrylic acid (AA), fumaramide (FA) and curcumin (CUR) as chelating agents were synthesized by emulsion polymerization techniques. Comprehensive physiochemical characterization studies based on gravimetry, dynamic light scattering (DLS), electrophoresis, Fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and photoluminescence (PL) spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM) were made to analyze their pH-dependence. The calorimetric thermodynamic properties of interaction between the particles and calcium chloride (CaCl2) or magnesium chloride (MgCl2) solutions were evaluated by isothermal titration calorimetry (ITC). Among the most relevant results were that nanoparticles showed a strong pH-dependence by underwent structural changes when they interacted with calcium (Ca2+) and magnesium (Mg2+) ions. Furthermore, the interaction parameters such as intermolecular forces, binding constant (Kb), interaction enthalpies (H), and Gibbs free energy (G) confirmed a strong coordination bond between the functional groups and the metal ions. According to obtained results, nanoparticles could have the ability to chelate ions available in the medium, suggesting their potential use in improving drug delivery systems (DDS) for breast cancer therapies.

Abstract: This article introduces the main characteristics of PyMossFit, a software for Mössbauer spectra fit. It is explained how each utility of their code sections works. Based on the Lmfit python package, it is a robust data fitting tool. Designed to run as a Jupyter notebook at the Google Colab cloud, it also allows us to work from multiple devices and operating systems. Additionally, it facilitates that fitting procedure can be performed in a collaborative way by researchers.The software performs the folding of raw data with a discrete Fourier transform. Data smoothing is available with the use of a Savitzky-Golay algorithm. Likewise, a K-nearest neighbor algorithm helps us to determine the present phases by matching the correlations of hyperfine parameters from a local database.

Abstract: The known liquid crystal photoalignment mechanisms variety is not exhaustive. We introduce a completely new concept of photoalignment of liquid crystals, which explains formation of anisotropic interaction and provides deep understanding of physical mechanisms behind the alignment effect of photo-induced hole dipoles in thin films of azo-dyes. The self-consistency condition establishing in the wet dye film is locked through intermolecular coordination bonding in the dry film, which stabilizes the electrical field of molecular dipoles and allowing photo-induced hole dipoles. Advanced photoalignment materials with state-of-art properties of high photosensitivity, strong anchoring with no birefringence and high chemical compatibility are developed for application in Pancharatnam-Berry phase liquid crystal photonics and display devices based on the new concept of photoalignment.

Abstract: This study presents a computational investigation into the design of triphenylamine-based donor chromophores incorporating 2-(1,1-dicyanomethylene)rhodanine as the acceptor unit. Three molecular architectures (System-1 to System-3) were developed by introducing distinct thiophene-derived π-bridges to modulate their electronic and optical characteristics for potential application in bulk heterojunction organic solar cells (OSCs). Geometrical optimizations were performed at the B3LYP/6-31+G(d,p) level, while excited-state and absorption properties were evaluated using TD-DFT with the CAM-B3LYP functional. Frontier orbital analysis revealed efficient charge transfer from donor to acceptor moieties, with System-3 showing the narrowest HOMO–LUMO gap (1.96 eV) and the lowest excitation energy (2.968 eV). Charge transport properties, estimated from reorganization energies, indicated that System-2 exhibited the most favorable balance for ambipolar transport, featuring the lowest electron reorganization energy (0.317 eV) and competitive hole mobility. Photovoltaic parameters calculated with PC₆₁BM as acceptor predicted superior V_oc, J_sc, and fill factor values for System-2, resulting in the highest theoretical power conversion efficiency (10.95%). These findings suggest that π-bridge engineering in triphenylamine-based systems can significantly enhance optoelectronic performance, offering promising donor materials for next-generation OSC devices.

Abstract: Ibuprofen, a widely used nonsteroidal anti-inflammatory drug (NSAID), is susceptible to oxidative degradation, which can compromise its stability and safety. While experimental studies have explored its degradation pathways, a detailed molecular-level understanding of the oxidative mechanism remains limited. This study employed Density Functional Theory (DFT) to investigate the electronic properties, reactive sites, and bond dissociation energies of ibuprofen, aiming to elucidate its oxidative degradation mechanism. Geometry optimization, HOMO-LUMO analysis, Fukui functions, and bond dissociation energy calculations were performed using the B3LYP-D3/6-31G** level of theory. Results revealed a small HOMO-LUMO gap (0.27715 kcal/mol), indicating high reactivity, and identified the carboxylic acid group and O14–C12–C11 bond as primary sites for oxidative attack. The proposed degradation mechanism aligns with experimental observations, providing insights into the formation of stable degradation products. These findings offer a theoretical foundation for designing more stable ibuprofen formulations, potentially enhancing drug efficacy and safety. The study underscores the utility of DFT in predicting pharmaceutical degradation pathways and informs future strategies to mitigate oxidative instability.

Abstract: A new method is presented for the estimation of contributions to solvation free energy from dispersion, polar and hydrogen-bonding (HB) intermolecular interactions. COSMO-type quantum chemical solvation calculations are used for the development of four new molecular descriptors of solutes for their electrostatic interactions. The new model needs one to three solvent –specific parameters for the prediction of solvation free energies. The widely used Abraham’s LSER model is used for providing the reference solvation free energy data for the determination of the solvent-specific parameters. Extensive calculations in 80 solvent systems have verified the good performance of the model. The very same molecular descriptors are used for the calculation of solvation enthalpies. The advantages of the present model over Abraham’s LSER model is discussed along with the complementary character of the two models. Enthalpy and free-energy solvation information for pure solvents is translated into partial solvation parameters (PSP) analogous to the widely used Hansen solubility parameters and enlarge significantly their range of applications. The potential and the perspectives of the new approach for further molecular thermodynamic developments is discussed.