Novel tempo oxidized polyvinyl alcohol/ cellulose nanocrystal-based nanocomposite membrane for malachite green dye removal.

In this study, in-situ modification by TEMPO oxidation was performed after nanocomposite synthesis to improve its properties toward dye molecule removal. The unoxidized and oxidized polymeric-based nanocomposite was denoted as PNC6 and PNC6O respectively. The nanocomposites were characterized using FESEM, FTIR, contact angle, XRD and BET analysis. Measurements of swelling ratio and chemical stability were also performed to provide insight into the durability of the nanocomposites. The effects of changing variables included contact duration, pH of aqueous solution, initial pollutant concentration, and temperature were observed. The kinetic study showed that the experimental data is best fitted with pseudo-second-order kinetics (R2 = 0.988 and 0.997 respectively), whereas on observing isotherm data, in both unoxidized and oxidized nanocomposite it fits well with Langmuir isotherm (R2 = 0.951 and 0.993 respectively). In addition, the effects on Gibb's free energy, Enthalpy, and Entropy were measured in terms of thermodynamic characteristics, it was established that dye molecules adsorption mechanism is endothermic and spontaneous in behaviour. To check regeneration tendency of the nanocomposite seven consecutive adsorption desorption cycles were run and about 90% and 80%, regeneration ability could be seen in an unoxidized state (PNC6) and an oxidized state (PNC6O) respectively upto 5th cycle after that the tendency get reduced. This study suggests that this novel polymeric nanocomposite can be employed as an efficient and relatively inexpensive adsorbent for dye removal from aqueous solutions.

Estimation of the Vaporization Enthalpies and Vapor Pressures of α-Tocopherol and Δ9-Tetrahydrocannabinol via the Use of a Surrogate, Correlation Gas Chromatography, and Synthetic and Retrosynthetic Analysis.

A protocol is proposed that combines the use of the known properties of a surrogate containing various functional groups together with n-alkanes as standards to evaluate the properties of much larger related substances using correlation gas chromatography. An objective of this work is to develop options that circumvent the lack of appropriate vaporization enthalpy standards that can be used for evaluation of various thermodynamic properties of larger complex molecules using gas chromatography. The surrogate in this case is 2,2,5,7,8-pentamethylchroman-6-ol (PMC) and is used to evaluate the vaporization enthalpies and vapor pressures of α-tocopherol (α-TOC) and Δ9-tetrahydrocannabinol (Δ9-THC). The results are compared to the available literature data and to estimated properties. Vaporization enthalpies are also evaluated by a proposed method that involves the use of synthetic and retrosynthetic analysis.

A comprehensive database showing quantitative mixing effects related to volume and enthalpy in systems of dibromomethane with alkylalkanoates and with alkanes.

The data presented in this article are part of a very extensive project on studies of solutions of halogenated compounds with alkanes, esters, alcohols, etc. The contribution presented focuses on original data regarding binaries formed by dibromomethane with a set of 21 alkyl esters and with 6 alkanes. The data show a database on changes in volume and on the energy experienced in the mixing processes, with a contribution of more than 900 points (x 1,y E=h E or v E). The provided information is original and was measured in the laboratory at a constant temperature of 298.15 K and atmospheric pressure. Brominated compounds are of interest in various industrial applications, such as pharmaceutical, chemical, agriculture, and others. As these compounds are typically found in solution the information provided has significant value. In addition, scientists use this information for theoretical purposes to develop behavioural theories.

A unifying approach to drug-in-polymer solubility prediction: Streamlining experimental workflow and analysis.

This method paper describes currently used experimental methods to predict the drug-in-polymer solubility of amorphous solid dispersions and offers a combined approach for applying the Melting-point-depression method, the Recrystallization method, and the Melting-and-mixing method. It aims to describe and expand on the theoretical basis as well as the analytical methodology of the recently published Melting-and-mixing method. This solubility method relies on determining the relationship between drug loads and the enthalpy of melting and mixing of a crystalline drug in the presence of an amorphous polymer. This relationship is used to determine the soluble drug load of an amorphous solid dispersion from the recorded enthalpy of melting and mixing of the crystalline drug portion in a drug-polymer sample at equilibrium solubility. Due to the complex analytical methodology of the Melting-and-mixing method, a software solution called the Glass Solution Companion app was developed. Using this new tool, it is possible to calculate the predicted drug-in-polymer solubility and Flory-Huggins interaction parameter from experimental samples, as well as to generate the resulting solubility-temperature curve. This software can be used for calculations for all three experimental methods, which would be useful for comparing the applicability of the methods on a given drug-polymer system. Since it is difficult to predict the suitability of these drug-in-polymer solubility methods for a specific drug-polymer system in silico, some experimental investigation is necessary. By optimizing the experimental protocol, it is possible to collect data for the three experimental methods simultaneously for a specific drug-polymer system. These results can then be readily analyzed using the Glass Solution Companion app to find the most appropriate method for the drug-polymer system, and therefore, the most reliable drug-in-polymer solubility prediction.

Thermodynamic origin of the affinity, selectivity, and domain specificity of metallothionein for essential and toxic metal ions.

The small Cys-rich protein metallothionein (MT) binds several metal ions in clusters within two domains. While the affinity of MT for both toxic and essential metals has been well studied, the thermodynamics of this binding has not. We have used isothermal titration calorimetry measurements to quantify the change in enthalpy (ΔH) and change in entropy (ΔS) when metal ions bind to the two ubiquitous isoforms of MT. The seven Zn2+ that bind sequentially at pH 7.4 do so in two populations with different coordination thermodynamics, an initial four that bind randomly with individual tetra-thiolate coordination and a subsequent three that bind with bridging thiolate coordination to assemble the metal clusters. The high affinity of MT for both populations is due to a very favourable binding entropy that far outweighs an unfavourable binding enthalpy. This originates from a net enthalpic penalty for Zn2+ displacement of protons from the Cys thiols and a favourable entropic contribution from the displaced protons. The thermodynamics of other metal ions binding to MT were determined by their displacement of Zn2+ from Zn7MT and subtraction of the Zn2+-binding thermodynamics. Toxic Cd2+, Pb2+, and Ag+, and essential Cu+, also bind to MT with a very favourable binding entropy but a net binding enthalpy that becomes increasingly favourable as the metal ion becomes a softer Lewis acid. These thermodynamics are the origin of the high affinity, selectivity, and domain specificity of MT for these metal ions and the molecular basis for their in vivo binding competition.

Novel differential scanning calorimetry (DSC) application to select polyhydroxyalkanoate (PHA) producers correlating 3-hydroxyhexanoate (3-HHx) monomer with melting enthalpy.

Polyhydroxyalkanoate (PHA) is an environmental alternative to petroleum-based plastics because of its biodegradability. The polymer properties of PHA have been improved by the incorporation of different monomers. Traditionally, the monomer composition of PHA has been analyzed using gas chromatography (GC) and nuclear magnetic resonance (NMR), providing accurate monomer composition. However, sequential analysis of the thermal properties of PHA using differential scanning calorimetry (DSC) remains necessary, providing crucial insights into its thermal characteristics. To shorten the monomer composition and thermal property analysis, we directly applied DSC to the analysis of the obtained PHA film and observed a high correlation (r2 = 0.98) between melting enthalpy and the 3-hydroxyhexanoate (3-HHx) mole fraction in the polymer. A higher 3-HHx fraction resulted in a lower melting enthalpy as 3-HHx provided the polymer with higher flexibility. Based on this, we selected the poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) (P(3HB-co-3HHx)) producing strain from Cupriavidus strains that newly screened and transformed with vectors containing P(3HB-co-3HHx) biosynthetic genes, achieving an average error rate below 1.8% between GC and DSC results. Cupriavidus sp. BK2 showed a high 3-HHx mole fraction, up to 10.38 mol%, with Tm (℃) = 171.5 and ΔH of Tm (J/g) = 48.0, simultaneously detected via DSC. This study is an example of the expansion of DSC for PHA analysis from polymer science to microbial engineering.

Hierarchical porous structure design and water activation in hydrogels containing hyperbranched peach gum polysaccharide for efficient solar water evaporation.

Solar-powered interfacial evaporation is a developing and sustainable technique increasingly utilized in desalination and wastewater purification. This technology involves the creation of cellulose nanofiber (CNF)/polylactic acid (PLA) composite aerogels through the Pickering emulsion approach. Self-floating aero-hydrogel (E-VGP) with a hierarchical porous structure was formed on a viscous mixture containing polyvinyl alcohol (PVA), peach gum polysaccharide (PGP), and polypyrrole (PPy) via an in-situ polymerization process. Furthermore, by modifying the hydrolysis time of PGP with a hyperbranched polyhydroxy structure, VGP hybrid hydrogels of varying microscopic molecular sizes were produced. Additionally, solar vapor generators (SVG) with diverse macroscopic structures were fabricated using molds. The V8G4-12hP0.2 hybrid hydrogel, synthesized using PGP hydrolyzed for 12 h, exhibited an evaporation enthalpy of water at 1204 J g-1. This capacity effectively activates water and enables low enthalpy evaporation. Conversely, the macrostructural design allows the cylindrical rod raised sundial-shaped structure of SVG3 to possess an expanded evaporation area, minimize energy loss, and even harness additional energy from its nonradiative side. Consequently, this micro-macrostructural design enables SVG3 to attain an exceptionally high evaporation rate of 3.13 kg m-2 h-1 under 1 Sun exposure. Moreover, SVG3 demonstrates robust water purification abilities, suggesting significant potential for application in both desalination and industrial wastewater treatment.

Experimental and Theoretical Study of the Reaction of F2 with Thiirane.

The kinetics of the F2 reaction with thiirane (C2H4S) was studied for the first time in a flow reactor combined with mass spectrometry at a total helium pressure of 2 Torr and in the temperature range of 220 to 800 K. The rate constant of the title reaction was determined under pseudo-first-order conditions, either monitoring the kinetics of F2 or C2H4S consumption in excess of thiirane or of F2, respectively: k1 = (5.79 ± 0.17) × 10-12 exp(-(16 ± 10)/T) cm3 molecule-1 s-1 (the uncertainties represent precision of the fit at the 2σ level, with the total 2σ relative uncertainty, including statistical and systematic errors on the rate constant being 15% at all temperatures). HF and CH2CHSF were identified as primary products of the title reaction. The yield of HF was measured to be 100% (with an accuracy of 10%) across the entire temperature range of the study. Quantum computations revealed reaction enthalpies ranging from -409.9 to -509.1 kJ mol-1 for all the isomers/conformers of the products, indicating a strong exothermicity. Boltzmann relative populations were then established for different temperatures.

Unlocking the power of LiOH: Key to next-generation ultra-compact thermal energy storage systems.

This study explores the potential of untapped lithium hydroxide (LiOH) as a phase change material for thermal energy storage. By overcoming the challenges associated with the liquid LiOH leakage, we successfully thermal-cycled LiOH in a laboratory scale experimentation, and observed its stability (>500 thermal cycles), without chemical decomposition. This step has never been performed to date. Its solid-to-liquid reversible transitions temperatures and related solidification/melting enthalpies values have been verified. Then, the first experimental characterization of LiOH's thermal properties shows unexpected values for its heat capacity, thermal conductivity and diffusivity, in contradiction with the few ones available in literature. This opens avenues for LiOH's applications for the storage of sensible and latent heat, as shown through the increased cycle efficiency potential of a thermal energy storage system if based on its energy storage capacity; up to six times more volumetric energy density compared to traditional Solar Salt-based systems used in the solar tower plant (4.5 GJ/m3 vs. 0.76 GJ/m3 over 1000 thermal cycles). Additionally, we observed a softening phenomenon that occurs inconsistently during heating, but which may account for its excellent melting properties and the interplay with other raw chemicals. This new insight contributes certainly to the underlying mechanisms in the synthesis of another promising heat storage material in development: the peritectic compound Li4Br(OH)3. This pioneering work suggests LiOH as a promising ultra-compact thermal energy storage material for filling the intermediary gap from current to next-generation solar power plants, although its large-scale application requires further investigation to achieve economic viability.

Assembly-Induced Membrane Selectivity of Artificial Model Peptides through Entropy-Enthalpy Competition.

Peptide design and drug development offer a promising solution for combating serious diseases or infections. In this study, using an AI-human negotiation approach, we have designed a class of minimal model peptides against tuberculosis (TB), among which K7W6 exhibits potent efficacy attributed to its assembly-induced function. Comprising lysine and tryptophan with an amphiphilic α-helical structure, the K7W6 sequence exhibits robust activity against various infectious bacteria causing TB (including clinically isolated and drug-resistant strains) both in vitro and in vivo. Moreover, it synergistically enhances the effectiveness of the first-line antibiotic rifampicin while displaying low potential for inducing drug resistance and minimal toxicity toward mammalian cells. Biophysical experiments and simulations elucidate that K7W6's exceptional performance can be ascribed to its highly selective and efficient membrane permeabilization activity induced by its distinctive self-assembly behavior. Additionally, these assemblies regulate the interplay between enthalpy and entropy during K7W6-membrane interaction, leading to the peptide's two-step mechanism of membrane interaction. These findings provide valuable insights into rational design principles for developing advanced peptide-based drugs while uncovering the functional role played by assembly.

Exploration of Free Energy Surface of the Au10 Nanocluster at Finite Temperature.

The first step in comprehending the properties of Au10 clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional theory (DFT) methodology are typically carried out at zero temperature, leaving many properties unexplored. This study explored the potential and free energy surface of the neutral Au10 nanocluster at a finite temperature, employing a genetic algorithm coupled with DFT and nanothermodynamics. Furthermore, we computed the thermal population and infrared Boltzmann spectrum at a finite temperature and compared it with the validated experimental data. Moreover, we performed the chemical bonding analysis using the quantum theory of atoms in molecules (QTAIM) approach and the adaptive natural density partitioning method (AdNDP) to shed light on the bonding of Au atoms in the low-energy structures. In the calculations, we take into consideration the relativistic effects through the zero-order regular approximation (ZORA), the dispersion through Grimme's dispersion with Becke-Johnson damping (D3BJ), and we employed nanothermodynamics to consider temperature contributions. Small Au clusters prefer the planar shape, and the transition from 2D to 3D could take place at atomic clusters consisting of ten atoms, which could be affected by temperature, relativistic effects, and dispersion. We analyzed the energetic ordering of structures calculated using DFT with ZORA and single-point energy calculation employing the DLPNO-CCSD(T) methodology. Our findings indicate that the planar lowest energy structure computed with DFT is not the lowest energy structure computed at the DLPN0-CCSD(T) level of theory. The computed thermal population indicates that the 2D elongated hexagon configuration strongly dominates at a temperature range of 50-800 K. Based on the thermal population, at a temperature of 100 K, the computed IR Boltzmann spectrum agrees with the experimental IR spectrum. The chemical bonding analysis on the lowest energy structure indicates that the cluster bond is due only to the electrons of the 6 s orbital, and the Au d orbitals do not participate in the bonding of this system.

Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH.

CONTEXT: Bisphenols are one of the main components of bio-oil, produced during the pyrolysis of lignin-containing biomass. Synthetic bisphenols are used in polycarbonate plastics, epoxy resins, and thermal papers. Their mechanism of oxidation is important for the determination of the fire safety of these materials and the possibility of using them as additives in fuels for the decrease and description of ignition delays, as well as for the determination of their health risk assessment in medicine. One representative of bisphenols is p-benzylphenol (p-PhCH2PhOH), which is formed during the fast pyrolysis of lignine-containing biomass. Its thermochemistry of oxidation has been partially studied previously. It is shown that the reaction of chain oxidation of p-PhCH2PhOH is thermochemically favorable at low temperatures. However, these studies consider only two pathways of this reaction: (1) the chain oxidation of RH by RO2• and (2) the tautomerization of R'HO2• to R'O2H with following production of R'O• and OH radicals. At the same time, the reactions of intramolecular rearrangement of RO2•, produced PhC(O)H and •PhOH or HOPhC(O)H and •Ph, are not reported but can be an important part of its oxidation mechanism. METHODS: The five DFT (M06-2X (i = 1), B3LYP (i = 2), wB97XD (i = 3), M08HX (i = 4), MN15 (i = 5)) approaches with 6-311 + + G(d,p) basis set are used for the determination of standard enthalpies of atomization (ΔraH°(Xi)) of considered compounds (molecules, radicals, and transition states). These values of ΔraH°(Xi) are corrected using the empirical linear calibration dependencies, reported previously. The different calibration dependencies are used for the hydrocarbons (including the aromatics and simple oxygenated derivatives) and for the peroxides. The corrected values of ΔraH°(Xi, CORR) are used according to Hess's law for the determination of ΔfH°(Xi, CORR). The most consistent values of ΔfH°(X, MEAN) are derived from the coordination of the values of ΔfH°(Xi,CORR) using the intersection of their values of standard deviations (3SDi). These values of ΔfH°(X, MEAN), as well as the B3LYP values of S°(X), which are accounting the frequencies correction and internal rotations, as well as their temperature dependencies, are used for the determination of thermochemistry of considered reactions and of the calculation, within transition state theory (TST), of the values of high pressure limits of the rate constant. The values of H°(Xi), S°(Xi), and G°(Xi) are calculated using the Gaussian 16w program. The considered mechanism is prepared using ISIS/Draw package. The temperature dependencies of thermochemical properties and the values of rate constants are determined using the ChemRate program (v.1.5). The optimized structures are visualized using the Chemcraft package.

The packing fraction of the oxygen sublattice: its impact on the heat of mixing.

The heat of mixing of some petrological relevant substitutions (i.e., Mg-Al, Si-Al, Mg-Ti, Mg-Ca, and Mg-Fe) was investigated systematically in silicates, titanates, tungstates, carbonates, oxides, hydroxides, and sulphates by density functional theory calculations (e.g., melilite, chlorite, biotite, brucite, cordierite, amphibole, talc, pseudobrookite, pyroxene, olivine, wadsleyite, ilmenite, MgWO4, ringwoodite (spinel), perovskite, pyrope-grossular, magnesite-calcite, MgO-CaO, anhydrous and different hydrated MgSO4). A specific substitution is characterised by different microscopic interaction energies in different minerals, e.g., the octahedral Mg-Al exchange on a single crystallographic site in pyroxene has a microscopic interaction energy that is more than twice compared to that in biotite. A comparative investigation of the heat of mixing using microscopic interaction energies on a single crystallographic site has the advantage that they are not influenced by cation ordering. They could be successfully correlated with the stiffnesses of the minerals, which in turn were scaled to the oxygen packing fraction, a parameter that is easily available for poorly investigated minerals. With this information, the interaction energies of a certain substitution can be transferred from minerals where they are well-known to mineral groups where they are less- or unknown. Using the cross-site terms and the microscopic interaction energies, the macroscopic interaction energies of the coupled substitution, e.g., Mg + Si = Al + Al, of biotite and pyroxene were calculated, which are, however, affected by cation ordering and different degrees of local charge balance, for which appropriate models are necessary. Supplementary Information: The online version contains supplementary material available at 10.1007/s00269-024-01277-6.

Structural Order in the Hydration Shell of Nonpolar Groups versus that in Bulk Water.

The poor solubility of nonpolar compounds in water around room temperature is governed by a large and negative entropy change, whose molecular cause is still debated. Since the Frank and Evans original proposal in 1945, the large and negative entropy change is usually attributed to the formation of ordered structures in the hydration shell of nonpolar groups. However, the existence of such ordered structures has never been proven. The present study is aimed at providing available structural results and thermodynamic arguments disproving the existence of ordered structures in the hydration shell of nonpolar groups.

Efficient Determination of Critical Water Activity and Classification of Hydrate-Anhydrate Stability Relationship.

For a pair of hydrated and anhydrous crystals, the hydrate is more stable than the anhydrate when the water activity is above the critical water activity (awc). Conventional methods to determine awc are based on either hydrate-anhydrate competitive slurries at different aw or solubilities measured at different temperatures. However, these methods are typically resource-intensive and time-consuming. Here, we present simple and complementary solution- and solid-based methods and illustrate them using carbamazepine and theophylline. In the solution-based method, awc can be predicted using intrinsic dissolution rate (IDR) ratio or solubility ratio of the hydrate-anhydrate pair measured at a known water activity. In the solid-based method, awc is predicted as a function of temperature from the dehydration temperature and enthalpy obtained by differential scanning calorimetry (DSC) near a water activity of unity. For carbamazepine and theophylline, the methods yielded awc values in good agreement with those from the conventional methods. By incorporating awc as an additional variable, the hydrate-anhydrate relationship is categorized into four classes based on their dehydration temperature (Td) and enthalpy (ΔHd) in analogy with the monotropy/enantiotropy classification for crystal polymorphs. In Class 1 (ΔHd< 0 and Td ≥ 373 K), no awc exists. In Class 2 (ΔHd>0andTd≥373K), awc always exists under conventional crystallization conditions. In Class 3 (ΔHd<0andTd<373K), awc exists when T>Td. In Class 4 (ΔHd>0andTd<373K), awc exists only when T

Thermochemical Research on Furfurylamine and 5-Methylfurfurylamine: Experimental and Computational Insights.

The need to transition from fossil fuels to renewables arises from factors such as depletion, price fluctuations, and environmental considerations. Lignocellulosic biomass, being abundant, and quickly renewable, and not interfering with food supplies, offers a standout alternative for chemical production. This paper explores the energetic characteristics of two derivatives of furfural-a versatile chemical obtained from biomass with great potential for commercial sustainable chemical and fuel production. The standard (p° = 0.1 MPa) molar enthalpies of formation of the liquids furfurylamine and 5-methylfurfurylamine were derived from the standard molar energies of combustion, determined in oxygen and at T = 298.15 K, by static bomb combustion calorimetry. Their standard molar enthalpies of vaporization were also determined at the same temperature using high-temperature Calvet microcalorimetry. By combining these data, the gas-phase enthalpies of formation at T = 298.15 K were calculated as -(43.5 ± 1.4) kJ·mol-1 for furfurylamine, and -(81.2 ± 1.7) kJ·mol-1 for 5-methylfurfurylamine. Furthermore, a theoretical analysis using G3 level calculations was performed, comparing the calculated enthalpies of formation with the experimental values to validate both results. This method has been successfully applied to similar molecules. The discussion looks into substituent effects in terms of stability and compares them with similar compounds.

Complexation Mechanisms of Aqueous Amylose: Molecular Dynamics Study Using 3-Pentadecylphenol.

Molecular dynamics (MD) simulations of linear amylose fragments containing 10 to 40 glucose units were used to study the complexation of the prototypical compound, 3-pentadecylphenol (PDP)─a natural product with surfactant-like properties─in aqueous solution. The amylose-PDP binding leverages mainly hydrophobic interactions together with excluded volume effects. It was found that while the most stable complexes contained PDP inside the helical structure of the amylose in the expected guest-host (inclusion) complexation manner, at higher temperatures, the commonly observed PDP-amylose complexes often involved more nonspecific interactions than inclusion complexation. In the case where a stoichiometric excess of PDP was added to the simulation box, self-aggregation of the small molecule precluded its ability to enter the internal helical part of the oligosaccharide, and as a result, inclusion complexation became ineffective. MD simulation trajectories were analyzed preliminarily using cluster analysis (CA), followed by more rigorous solvent accessible surface area (SASA) determination over the temperature range spanning from 277 to 433 K. It was found that using the SASA of PDP corrected for its intrinsic conformational changes, together with a generic hidden Markov model (HMM), an adequate quantification of the different types of PDP-amylose aggregates was obtained to allow further analysis. The enthalpy change associated with the guest-host binding equilibrium constant (Kgh) in aqueous solution was estimated to be -75 kJ/mol, which is about twice as high as one might expect based on experimentally measured values of similar complexes in the solid state where the (unsolvated) helical structure of amylose remains rigid. On the other hand, the nonspecific binding (Kns) enthalpy change associated with PDP-amylose interactions in the same solution environment was found to be about half of the inclusion complexation value.

Low vaporization enthalpy of modified chitosan hydrogel for high performance solar evaporator.

The high vaporization enthalpy of water attributed to the strong hydrogen bonds between water molecules is limiting the performance of solar evaporators. This work demonstrates a deliberate attempt to significantly reduce the vaporization enthalpy of water through the introduction of weak water-amine hydrogen bond interactions in hydrogel evaporators. In this article, bio-based chitosan-agarose/multiwalled carbon nanotube hydrogel film evaporators (CAMFEs) exhibit larger vaporization enthalpy reduction with the presence of primary amine groups in chitosan. An interplay between vaporization enthalpy reduction and water diffusivity leads to an optimal ratio of chitosan to agarose = 7:1 (CAMFE7) showing an impressive evaporation rate of 4.13 kg m-2 h-1 under 1 sun irradiation. CAMFE7 also exhibits excellent salt resistance, with a stable water evaporation rate, using brine water of up to 10 % salinity under continuous 1 sun irradiation. The high mechanical robustness together with its scalability makes CAMFE7 a highly promising material for practical drinking water production.

Understanding starch gelatinization and rheology modeling of tapioca starch- NaCl/CaCl2 blends: Thermodynamic properties and gelatinization reaction kinetics during pre- and post-ultrasonication.

The presence of salt can impact the fluid phase and gelatinization process of starch granules. The variation in viscosity and rheology models including the Herschel-Bulkley, the Casson model, and the power law, were determined by adding salts before and after starch ultrasonication. Non-isothermal kinetics can be utilized for the mathematical modeling of the gelatinization process and the evolution of the reaction. Unlike Na+ ions, Ca+2 ions notably elevate viscosity. The Casson model accurately predicts viscosity data. Results indicate that the addition of Na+ ions decreases yield stress by up to 60.4 %, while Ca+2 ions increase by up to 100.8 %. Adding Na+ ions decreases the required thermal energy by as much as 49.6 %, while the presence of Ca+2 ions can lead to a substantial increase of up to 337.1 % compared to control samples. The positive ∆G indicates a non-spontaneous gelatinization process. The addition of NaCl promotes a spontaneous reaction, while the addition of CaCl2 increases the Gibbs energy. The changes in entropy are minimal, implying minimal changes in starches' disorder structure.

Solubility of Hydrogen in a WMoTaNbV High-Entropy Alloy.

The WMoTaNbV alloy has shown promise for applications as a solid state hydrogen storage material. It absorbs significant quantities of H directly from the atmosphere, trapping it with high energy. In this work, the dynamics of the absorption of hydrogen isotopes are studied by determining the activation energy for the solubility and the solution enthalpy of H in the WMoTaNbV alloy. The activation energy was studied by heating samples in a H atmosphere at temperatures ranging from 20 °C to 400 °C and comparing the amounts of absorbed H. The solution activation energy EA of H was determined to be EA=0.22±0.02 eV (21.2 ± 1.9 kJ/mol). The performed density functional theory calculations revealed that the neighbouring host atoms strongly influenced the solution enthalpy, leading to a range of theoretical values from -0.40 eV to 0.29 eV (-38.6 kJ/mol to 28.0 kJ/mol).