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We have investigated the thermodynamic property modification of ammonia borane via nanoconfinement. Two different mesoporous silica scaffolds, SBA-15 and MCM-41, were used to confine ammonia borane. Using in situ Raman spectroscopy, we examined how pore size influences the phase transition temperature from tetragonal (I4mm) to orthorhombic (Pmn21) for ammonia borane. In bulk ammonia borane, the phase transition occurs at around 217 K; however, confinement in SBA-15 (with ~8 nm pore sizes) reduces this temperature to approximately 195 K, while confinement in MCM-41 (with pore sizes of 2.1–2.7 nm) further lowers it to below 90 K. This suppression of the phase transition as a function of pore size has not been previously studied using Raman spectroscopy. The stability of the I4mm phase at a much lower temperature can be interpreted by incorporating the surface energy terms to the overall free energy of the system in a simple thermodynamic model, which leads to a significant increase in the surface energy when transitioning from the tetragonal phase to the orthorhombic phase. [ABSTRACT FROM AUTHOR]

Thermal management presents a significant challenge in electric design, particularly in densely packed electronic systems. This study proposes a theoretical model for radiative bionic skin that emulates human skin, enabling the self-adaptive modulation of the thermal exhaustion rate to maintain homeostasis for objects covered by the skin in fluctuating thermal environments. The proposed artificial skin consists of phase change material (VO2) nanoparticles embedded in a low-loss matrix situated on a metallic substrate with a minimal thickness of several micrometers. The findings from our theoretical analyses indicate that substantial alterations in thermal radiation power around the phase transition temperature of 340 K enable a silicone substrate to sustain a relatively stable temperature, with variations confined to ±6 K, despite external heat fluxes ranging from 150 to 450 W/m2. Furthermore, to improve the spectral resemblance to natural skin, a plasmonic surface composed of self-assembled silver nanocubes is incorporated, allowing for modifications to the visible light properties of the bionic skin while maintaining its infrared characteristics. This theoretical investigation offers a cost-effective and conformal approach to the design of ultra-compact, fully passive, and versatile thermal management solutions for robotic systems and related technologies. [ABSTRACT FROM AUTHOR]

The leaf morphology is an important agronomic trait in crop production. Our study identified a maple leaf type (mlt) cucumber mutant and located the regulatory gene for leaf shape changes through BSA results. Hybrid F1 and F2 populations were generated by F1 self-crossing, and the candidate mlt genes were identified within the 2.8 Mb region of chromosome 2 using map cloning. Through the sequencing and expression analysis of genes within the bulk segregant analysis (BSA) region, we identified the target gene for leaf shape regulation as CsWOX4 (CsaV3_2G026510). The change from base C to T in the original sequence led to frameshift mutations and the premature termination of translation, resulting in shortened encoded proteins and conserved WUSCHEL (WUS) box sequence loss. The specific expression analysis of the CsWOX4/Cswox4 genes in the roots, stems, leaves and other tissue types of wild-type (WT) and mutant plants revealed that CsWOX4 was higher in the root, but Cswox4 (mutant gene) was significantly higher in the leaf. Subcellular localization analysis revealed that CsWOX4 was localized in the nucleus. RNA-seq analysis revealed that the differentially expressed genes were mainly enriched in the mitochondrial cell cycle phase transition, nucleosome and microtubule binding pathways. Simultaneously, the quantitative analysis of the expression trends of 25 typical genes regulating the leaf types revealed the significant upregulation of CsPIN3. In our study, we found that the conserved domain of CsWOX4 was missing in the mutant, and the transcriptome data revealed that the expression of some genes, such as CsPIN3, changed simultaneously, thereby jointly regulating changes in the cucumber leaf type. [ABSTRACT FROM AUTHOR]

Background/Objectives: BMS-202, is a potent small molecule with demonstrated antitumor activity. The study aimed to comprehensively characterize the physical and chemical properties of BMS-202 and evaluate its suitability for topical formulation, focusing on uniformity, stability and safety profiles. Methods: A range of analytical techniques were employed to characterize BMS-202. Scanning Electron Microscopy (SEM) was used to assess morphology, Differential Scanning Calorimetry (DSC) provided insights of thermal behavior, and Hot-Stage Microscopy (HSM) corroborated these thermal behaviors. Molecular fingerprinting was conducted using Raman spectroscopy and Fourier Transform Infrared (FTIR) spectroscopy, with chemical uniformity of the batch further validated by mapping through FTIR and Raman microscopies. The residual water content was measured using Karl Fisher Coulometric titration, and vapor sorption isotherms examined moisture uptake across varying relative humidity levels. In vitro safety assessments involved testing with skin epithelial cell lines, such as HaCaT and NHEK, and Transepithelial Electrical Resistance (TEER) to evaluate barrier integrity. Results: SEM revealed a distinctive needle-like morphology, while DSC indicated a sharp melting point at 110.90 ± 0.54 ℃ with a high enthalpy of 84.41 ± 0.38 J/g. HSM confirmed the crystalline-to-amorphous transition at the melting point. Raman and FTIR spectroscopy, alongside chemical imaging, confirmed chemical uniformity as well as validated the batch consistency. A residual water content of 2.76 ± 1.37 % (w/w) and minimal moisture uptake across relative humidity levels demonstrated its low hygroscopicity and suitability for topical formulations. Cytotoxicity testing showed dose-dependent reduction in skin epithelial cell viability at high concentrations (100 µM and 500 µM), with lower doses (0.1 µM to 10 µM) demonstrating acceptable safety. TEER studies indicated that BMS-202 does not disrupt the HaCaT cell barrier function. Conclusions: The findings from this study establish that BMS-202 has promising physicochemical and in vitro characteristics at therapeutic concentrations for topical applications, providing a foundation for future formulation development focused on skin-related cancers or localized immune modulation. [ABSTRACT FROM AUTHOR]

Primordial black holes (PBH), if survive to the present time, can be a fraction, or even the dominant form of dark matter of the Universe. If PBH evaporate before the present time, rare forms of dark matter like superweakly interacting or supermassive particles can be produced in the course of their evaporation. Stable remnants of PBH evaporation can also play the role of dark matter candidates. In the context of the modern standard cosmology, based on inflationary models with baryosynthesis and dark matter, which find their physical grounds beyond the Standard models of elementary particles (BSM), primordial black holes acquire the important role of sensitive probes for BSM models and their parameters. It makes PBHs a profound messenger of physics of Dark Universe. [ABSTRACT FROM AUTHOR]

For the first time, the Nambu–Goldstone optical mode has been observed in ferroelastic crystals. The amplitudon and phason modes were identified in the Raman spectra of the K3Na(SeO4)2 (KNSe) crystal. We discuss the occurrence of such lattice vibration with regard to the possible presence of an incommensurate (IC) phase. The potential scenario of the dynamics of the SO4 tetrahedron leading to the appearance of an IC phase, accompanied by critical temperature behavior of two external vibrations of Ag symmetry, is given together with the molecular mechanism of the phase transitions in the material studied. The effect of the spatial reorganization of the crystal lattice associated with the ferroelastic domains of the KNSe crystal of W and W′ types is also discussed. We show that the emergence of such a domain structure may also be a source of incommensurability. [ABSTRACT FROM AUTHOR]

The Gaussian signaling strategy with power control for the Gaussian Z-interference channel with weak interference is reviewed in this paper. In particular, we study the various communication strategies that may arise at various points of the capacity region and identify the locations of the phase transitions between the various strategies. The Gaussian Z-interference channel with weak interference is known to have two critical points in its capacity region, where the slope of the region shows a sudden change. They occur at the points of the unconditional maximum rate for one of the users and the maximum rate that can be accommodated by the other user. In this paper, we discuss additional critical points (locations of phase transitions) in the achievable region of this channel. These turn out to be second-order phase transitions, i.e., we do not observe a discontinuous slope in the achievable rate region, but there is a discontinuity in the second derivative of the rate contour of the achievable region. This review paper is mainly based on some of our ITA (Information Theory and Applications Workshop, UCSD, San Diego, CA, USA) papers since 2011. [ABSTRACT FROM AUTHOR]

We propose spin models that can display an arbitrary number of phase transitions. The models are based on the standard X Y model, which is generalized by including higher-order nematic terms with exponentially increasing order and linearly increasing interaction strength. By employing Monte Carlo simulation we demonstrate that under certain conditions the number of phase transitions in such models is equal to the number of terms in the generalized Hamiltonian and, thus, it can be predetermined by construction. The proposed models produce the desirable number of phase transitions by solely varying the temperature. With decreasing temperature the system passes through a sequence of different phases with gradually decreasing symmetries. The corresponding phase transitions start with a presumably BKT transition that breaks the U(1) symmetry of the paramagnetic phase, and they proceed through a sequence of discrete Z 2 symmetry-breaking transitions between different nematic phases down to the lowest-temperature ferromagnetic phase. [ABSTRACT FROM AUTHOR]

The formation of ordered structures by Janus-like particles, composed of two parts (A and B), with orientation-dependent interactions on a triangular lattice was studied using Monte Carlo methods. The assumed lattice model allows each particle to take on one of the six orientations. The interaction between the A parts of neighboring particles was assumed to be attractive, while the AB and BB interactions were assumed to be repulsive. Moreover, it was assumed that the interaction between a pair of neighboring particles depended on the degrees to which their AA, AB, and BB parts face each other. It was shown that several ordered phases of different densities and structures may appear, depending on the magnitudes of AB and BB interactions. In particular, we found several structures composed of small clusters consisting of three ( O T ), four ( O R ), and seven (S) particles, surrounded by empty sites, the lamellar phases ( O L , O L 1 , and O L 3 ), the structures with hexagonal symmetry ( R 3 × 3 and K), as well as the structures with more complex symmetry ( R 5 × 5 and L A D) . Several phase diagrams were evaluated, which demonstrated that the stability regions of different ordered phases are primarily determined by the strengths of repulsive AB and BB interactions. [ABSTRACT FROM AUTHOR]

We present a novel in situ liquid-cell transmission electron microscopy (TEM) approach to study the behavior of metal nanoparticles under high-energy electron irradiation. By utilizing a radically-inert liquid environment, we aim to minimize radiolysis effects and explore the influence of charge-induced transformations. We observed complex dynamics in nanoparticle behavior, including morphological changes and transitions between amorphous and crystalline states. These transformations are attributed to the delicate interplay between charge accumulation on the nanoparticles and enhanced radiolysis, suggesting a significant role for charge-assisted processes in nanoparticle evolution. Our findings provide valuable insights into the fundamental mechanisms driving nanoparticle behavior at the nanoscale and demonstrate the potential of liquid-cell TEM for studying complex physicochemical processes in controlled environments. [ABSTRACT FROM AUTHOR]

The production of functionally active membrane proteins (MPs) in an adequate membrane environment is a key step in structural biology. Polymer–lipid particles based on styrene and maleic acid (SMA) represent a promising type of membrane mimic, as they can extract properly folded MPs directly from their native lipid environment. However, the original SMA polymer is sensitive to acidic pH levels, which has led to the development of several modifications: SMA-EA, SMA-QA, and others. Here, we introduce a novel SMA derivative with a negatively charged taurine moiety, SMA-tau, and investigate the formation and characteristics of lipid–SMA-EA and lipid–SMA-tau membrane-mimicking particles. Our findings demonstrate that both polymers can form nanodiscs with a patch of lipid bilayer that can undergo phase transitions at temperatures close to those of the lipid bilayer membranes. Finally, we discuss the potential applications of these SMAs for NMR spectroscopy. [ABSTRACT FROM AUTHOR]

Injectable and temperature-responsive Poly(N-Isopropylacrylamide) (PNIPAAm)/Chitosan composite hydrogels reinforced with cellulose nanocrystals (CNCs) were successfully fabricated via photopolymerization. 0.1–3% (w/v) of cellulose nanocrystals were incorporated into the PNIPAAm/chitosan matrix to form thermo-responsive injectable composite hydrogels. FT-IR spectra confirmed the successful formation of these hydrogels, highlighting the characteristic peaks PNIPAAm, chitosan and CNCs. The inclusion of CNCs led to a reduced pore size as compared to the control hydrogels. The mechanical properties of the hydrogel were characterized under various temperature conditions. Rheology tests showed that storage modulus (G′) increased significantly above 30 °C, indicating gel-like behavior. Thermogravimetric analysis showed thermal stability up to 300 °C. The volume phase transition temperatures (VPTT) of the hydrogels were found to be in the range of 34–38 °C, close to physiological body temperature. The equilibrium swelling ratio (ESR) of the CNC-containing hydrogels was higher than that of the control. In vitro studies with Human Dermal Fibroblast adult (HDFa) cells showed the hydrogels to be non-toxic, suggesting their potential for biomedical applications. [ABSTRACT FROM AUTHOR]

Polyamides' properties are greatly influenced by the polymerization process and the type of feedstock used. The solid forms of nylon salts play a significant role in determining the final characteristics of the material. This study focuses on the long-chain bio-nylon 512. Firstly, we systematically investigated the possible solid forms of the nylon 512 salt, including crystal forms and morphologies, by massive experimental screening, single-crystal X-ray diffraction, Hirshfeld surface analysis, and TG-DSC measurements. The regulation and control of the various solid forms were achieved through solid-state transformations (SSTs) and solution-mediated phase transformations (SMPTs). Our findings shows that the nylon 512 salt exists in two crystal forms (anhydrate and dihydrate) and four morphologies (needle-like, plate-like, rod-like, and massive block crystal). Many factors will influence the formation of these solid forms, such as water activity, temperature, solvent, and ultrasonic physical fields. We can choose the right factors to regulate this as needed. On this basis, we studied the effects of different solid forms (crystal forms and morphologies) on the properties of the resulting polyamides prepared using direct solid-state polymerization (DSSP). The solid form of the salt had many effects on the polymer, including its structure, melting point, and mechanical properties. The polyamide obtained through DSSP of the anhydrate salt exhibited a higher melting point (204.22 °C) and greater elastic modulus (3.366 GPa) compared to that of the dihydrate salt, especially for the anhydrate salt of plate-like crystals. [ABSTRACT FROM AUTHOR]

To accommodate the integration of renewable energy, coal-fired power plants must take on the task of peak regulation, making the low-load operation of boilers increasingly routine. Under low-load conditions, the phase transition point (PTP) of the working fluid fluctuates, leading to potential flow instability, which can compromise boiler safety. In this paper, a one-dimensional coupled dynamic model of the combustion and hydrodynamics of a supercritical boiler is developed on the Modelica/Dymola 2022 platform. The spatial distribution of key thermal parameters in the furnace and the PTP position in the water-cooled wall (WCW) are analyzed in a 660 MW supercritical boiler when parameters on the combustion side change under full-load and low-load conditions. The dynamic response characteristics of the temperature, mass flow rate, and the PTP position are investigated. The results show that the over-fire air (OFA) ratio significantly influences the flue gas temperature distribution. A lower OFA ratio increases the flue gas temperature in the burner zone but reduces it at the furnace exit. The lower OFA ratio leads to a higher fluid temperature and shortens the length of the evaporation section. The temperature difference in the WCW outlet fluid between the 20% and 60% OFA ratios is 11.7 °C under BMCR conditions and 7.4 °C under 50% THA conditions. Under the BMCR and 50% THA conditions, a 5% increase in the coal caloric value raises the flue gas outlet temperature by 32.7 °C and 35.4 °C and the fluid outlet temperature by 6.5 °C and 9.9 °C, respectively. An increase in the coal calorific value reduces the length of the evaporation section. The changes in the length of the evaporation section are −2.95 m, 2.95 m, −2.62 m, and 0.54 m when the coal feeding rate, feedwater flow rate, feedwater temperature, and air supply rate are increased by 5%, respectively. [ABSTRACT FROM AUTHOR]

This study presents a comprehensive numerical investigation into the thermal performance of solar collectors integrated with encapsulated phase change materials (PCMs) using a transient three-dimensional (3D) approach. The performance of two distinct PCMs—paraffin wax and RT60—was evaluated under varying operational conditions, including seasonal variations, inlet pipe velocities, and inlet temperatures. The results indicate that paraffin wax exhibits a higher peak temperature, reaching approximately 360 K, compared to RT60's peak of 345 K, making paraffin wax more effective for consistent thermal energy storage. Paraffin wax also maintained higher fluid fractions, with a maximum of 0.9 in summer, indicating superior heat absorption and retention capabilities. In contrast, RT60 demonstrated a quicker phase transition, fully liquefying at a lower fluid fraction, which is advantageous for rapid heat release. Seasonal variations significantly impacted system efficiency, with the highest efficiency observed in June at 365 K and the lowest in December at 340 K. The study also found that lower inlet velocities (e.g., 0.25 L/s) significantly improved heat retention, resulting in higher outlet temperatures, while increasing the inlet temperature from 290 K to 310 K led to a marked increase in outlet temperatures throughout the day. These findings underscore the importance of optimizing PCM selection, inlet velocity, and temperature in enhancing the performance of solar thermal systems, offering quantitative insights that contribute to the development of more efficient and reliable renewable energy solutions. [ABSTRACT FROM AUTHOR]

In order to obtain large room-temperature electrocaloric effect (ECE) and wide operation temperature range simultaneously in lead-free ceramics, we proposed designing a relaxor ferroelectric with a Tm (the temperature at which the maximum dielectric permittivity is achieved) near-room temperature and glass addition. Based on this strategy, we designed and fabricated lead-free 0.76NaNbO3–0.24BaTiO3 (NN-24BT) ceramics with 1wt.% BaO–B2O3–SiO2 glass addition, which showed distinct relaxor ferroelectric characteristics with strongly diffused phase transition and a Tm near-room temperature. Based on a direct measurement method, a large ΔT (adiabatic temperature change) of 1.3 K was obtained at room temperature under a high field of 11.0 kV mm−1. Additionally, large ECE can be maintained (>0.6 K@6.1 kV mm−1) over a broad temperature range from 23 °C to 69 °C. Moreover, the ECE displayed excellent cyclic stability with a variation in ΔT below ±7% within 100 test cycles. The comprehensive ECE performance is significantly better than other lead-free ceramics. Our work provides a general and effective approach to designing lead-free, high-performance ECE ceramics, and the approach possesses the potential to be utilized to improve the ECE performance of other lead-free ferroelectric ceramic systems. [ABSTRACT FROM AUTHOR]

Ba0.75Ca0.25TiO3 ceramics were successfully synthesized by a simple solid-state reaction method. This study examined the influence of sintering temperature on the structure, microstructure, dielectric properties and electrical behavior of the material. The XRD analysis reveals that the tetragonal phase (P4mm) is dominant in all the synthesized materials, with those sintered at T = 1400 °C and T = 1450 °C being single-phase, while others exhibit a minor orthorhombic phase (Pbnm). Higher sintering temperatures promoted better grain boundary formation and larger grain sizes. The electric permittivity increased with temperature up to T = 1400 °C, followed by a sharp decline at T = 1450 °C. Additionally, the Curie temperature decreased with increasing sintering temperature, indicating changes in phase transition characteristics. Thermal analysis showed that higher sintering temperatures led to sharper heat capacity peaks, while pyroelectric and thermally stimulated depolarization currents were maximized at T = 1400 °C due to oxygen vacancies. These findings highlight the significant impact of sintering temperature on the material's structural and functional properties. [ABSTRACT FROM AUTHOR]

Multiple phase transformations were carried out during dehydrogenation process of TiH2-based powder metallurgy. The influence of phase transformation on the microstructure is highly worthy of attention. In situ synchrotron radiation was employed to investigate the phase transformation sequence of TiH2 powder compact during the vacuum sintering process. It was found that a transformation route TiH1.971 → TiH2 + TiH + TiH0.71 + α(H) → TiH + TiH0.71 + α(H) → TiH + TiH0.71 + α(H) + β(H) → α(H) → α took place, resulting in an equiaxed microstructure. Increasing heating rate and avoiding the intense dehydrogenation to retain hydrogen-rich β (β(H)) and TiHx aciculae at the interfaces is found to be a feasible method to fabricate hierarchical α-Ti structures. A fully dense fine martensitic microstructure was produced after fast heating the TiH2 powder compact to 1100 °C and an immediate hot extrusion. Subsequently, by vacuum annealing treatment at 700 °C, composite α/βt lamellar structures were generated and a simultaneously enhanced tensile strength of 746 MPa and excellent elongation to fracture of 33.8% were achieved. It is suggested that adjusting the dehydrogenation reactions of TiH2-based powder metallurgy is conductive to generating hierarchical lamellar structures with a highly promising combination of strength and ductility for pure Ti. [ABSTRACT FROM AUTHOR]

Cs2NaHoCl6, a double perovskite material, has demonstrated extensive application potential in the fields of anti-counterfeiting and optoelectronics. The synthesis of Cs2NaHoCl6 crystals was achieved using a hydrothermal method, followed by the determination of their crystal structures through single crystal X-ray diffraction techniques. The material exhibits bright red fluorescence when exposed to ultraviolet light, confirming its excellent optical properties. An in situ high-pressure fluorescence experiment was conducted on Cs2NaHoCl6 up to 10 GPa at room temperature. The results indicate that the material possibly undergoes a structural phase transition within the pressure range of 6.9–7.9 GPa, which is accompanied by a significant enhancement in fluorescence. Geometric optimization based on density functional theory (DFT) revealed a significant decrease in the bond lengths and crystal volumes of Ho-Cl and Na-Cl across the predicted phase transition range. Furthermore, it was observed that the bond lengths of Na-Cl and Ho-Cl reach an equivalent state within this phase transition interval. The alteration in bond length may modify the local crystal field strength surrounding Ho3+, consequently affecting its electronic transition energy levels. This could be the primary factor contributing to the structural phase transition. [ABSTRACT FROM AUTHOR]

This study investigates the effects of chromium (Cr3+) doping on BaTiO3 nanoparticles synthesized via the sol–gel route. X-ray diffraction confirms a Cr-induced cubic-to-tetragonal phase transition, with lattice parameters and crystallite size varying systematically with Cr3+ content. UV–visible spectroscopy reveals a monotonic decrease in bandgap energy from 3.168 eV (pure BaTiO3) to 2.604 eV (5% Cr3+-doped BaTiO3). Raman and FTIR spectroscopy elucidate structural distortions and vibrational mode alterations caused by Cr3+ incorporation. Transmission electron microscopy and energy-dispersive X-ray spectroscopy verify nanoscale morphology and successful Cr3+ doping (up to 1.64 atom%). Antioxidant activity, evaluated using the DPPH assay, shows stable radical scavenging for pure BaTiO3 (40.70–43.33%), with decreased activity at higher Cr3+ doping levels. Antibacterial efficacy against Escherichia coli peaks at 0.5% Cr3+ doping (10.569 mm inhibition zone at 1.5 mg/mL), decreasing at higher concentrations. This study demonstrates the tunability of structural, optical, and bioactive properties in Cr3+-doped BaTiO3 nanoparticles, highlighting their potential as multifunctional materials for electronics, photocatalysis, and biomedical applications. [ABSTRACT FROM AUTHOR]

After the high-temperature pretreatment of α-spodumene to induce a phase transition to β-spodumene, a derivative of the silica polymorph keatite, often coexisting with metastable Li-stuffed β-quartz (γ-spodumene), the conventional approach to access lithium is through ion exchange with hydrogen using concentrated sulfuric acid, which presents drawbacks associated with the production of low-value leaching residues. As sodium and magnesium can produce more interesting aluminosilicate byproducts, this study investigates Na+ ↔ Li+ and Mg2+ ↔ 2 Li+ substitution efficiencies in β-spodumene and β-quartz. Thermal annealing at 850 °C of the LiAlSi2O6 silica derivatives mixed with an equimolar proportion of Na endmember glass of equivalent stoichiometry (NaAlSi2O6) indicates that sodium incorporation in β-quartz is limited, whereas the main constraint for not attaining complete growth to a Na0.5Li0.5AlSi2O6 β-spodumene solid solution is co-crystallization of minor nepheline. For similar experiments in the equimolar LiAlSi2O6-Mg0.5AlSi2O6 system, the efficient substitution of Mg for Li is observed in both β-spodumene and β-quartz, consistent with the alkaline earth having an ionic radius closer to lithium than sodium. Ion exchange at lower temperatures was also evaluated by exposing coexisting β-spodumene and β-quartz to molten salts. In NaNO3 at 320 °C, sodium for lithium exchange reaches ≈90% in β-spodumene but less than ≈2% in β-quartz, suggesting that to be an efficient lithium recovery route, the formation of β-quartz during the conversion of α-spodumene needs to be minimized. At 525 °C in a molten MgCl2/KCl medium, although full LiAlSi2O6-Mg0.5AlSi2O6 solid solution is observed in β-quartz, structural constraints restrict the incorporation of magnesium in β-spodumene to a Li0.2Mg0.4AlSi2O6 stoichiometry, limiting lithium recovery to 80%. [ABSTRACT FROM AUTHOR]

The current state of affairs in the field of using polymer hydrogels for the creation of innovative systems for signal and image processing, of which computing is a special case, is analyzed. Both of these specific examples of systems capable of forming an alternative to the existing semiconductor-based computing technology, but assuming preservation of the used algorithmic basis, and non-trivial signal converters, the nature of which requires transition to fundamentally different algorithms of data processing, are considered. It is shown that the variability of currently developed information processing systems based on the use of polymers, including polymer hydrogels, leads to the need to search for complementary algorithms. Moreover, the well-known thesis that modern polymer science allows for the realization of functional materials with predetermined properties, at the present stage, receives a new sounding: it is acceptable to raise the question of creating systems built on a quasi-biological basis and realizing predetermined algorithms of information or image processing. Specific examples that meet this thesis are considered, in particular, promising information protection systems for UAV groups, as well as systems based on the coupling of neural networks with holograms that solve various applied problems. These and other case studies demonstrate the importance of interdisciplinary cooperation for solving problems arising from the need for further modernization of signal processing systems. [ABSTRACT FROM AUTHOR]

Nanocrystalline mullite was synthetized by annealing a highly porous 3D structure consisting of nanofibrous aluminum oxyhydroxides treated with ethoxysilanes. The chemical, structural, and phase transformations in the aluminosilicate nanosystem were studied in the temperature range between 100 and 1600 °C. The features of the solid-phase synthesis of mullite at the interface of crystalline alumina with a liquid silica layer are discussed. It was established that chemical modification of the alumina surface with ethoxysilanes significantly limits the interphase mass transport and delays the phase transformation of the amorphous oxide into γ-Al2O3, which begins at temperatures above 1000 °C, while the basic structural nanofibrils are already crystallized at ~850 °C. The formation of mullite was completed at temperatures ≥ 1200 °C, where the fraction of γ-Al2O3 sharply decreased. [ABSTRACT FROM AUTHOR]

Topological defects are a key concern in numerous branches of physics. It is meaningful to exploit the topological defect evolutions during the phase transitions of condensed matter. Here, via varying the initial azimuthal orientation of the square alignment lattice in a hybrid cell, the topological defect evolution of liquid crystal during the nematic (N)–smectic A (SmA) phase transition is investigated. The director fields surrounding ±1 point defects are manipulated by predesigning the initial azimuthal orientation. When further cooled to the SmA phase, spiral toric focal conic domain (TFCD) arrays are formed as a result of twisted deformation suppression and unique symmetry breaking after the phase transition. The variation in the azimuthal orientation causes the TFCDs to degenerate from infinite rotational symmetry to quadruple rotational symmetry, thus releasing new textures for the SmA phase. Landau–de Gennes numerical modeling is adopted to reproduce the director distributions in the N phase and reveal the evolution of the topological defects. This work enriches the knowledge on the self-organization of soft matter, enhances the capability for the manipulations of topological defects, and may inspire new intriguing applications. [ABSTRACT FROM AUTHOR]

Bamboo plants have erratic flowering habits with a long vegetative growth and an uncertain flowering cycle. The process of floral transition has always been one of the hot and intriguing topics in bamboo developmental biology. As master modulators of gene expression at the post-transcriptional level, miRNAs play a crucial role in regulating reproductive growth, especially in floral transition of flowering plants. Pleioblastus pygmaeus is a kind of excellent ground cover ornamental bamboo species. In this study, we performed miRNA expression profiling of the shoot buds and flower buds from the bamboo species, to investigate flowering-related miRNAs in bamboo plants. A total of 179 mature miRNAs were identified from P. pygmaeus, including 120 known miRNAs and 59 novel miRNAs, of which 96 (61 known miRNAs and 35 novel miRNAs) were differentially expressed in the shoots at different growth stages. Based on target gene (TG) prediction, a total of 2099 transcription factors (TFs) were annotated to be TGs of the 96 differentially expressed miRNAs (DEMs), corresponding to 839 recordings of DEM-TF pairs. In addition, we identified 23 known DEMs involved in flowering and six known miRNAs related to floral organ development based on previous reports. Among these, there were 11 significantly differentially expressed miRNAs, with 124 TF targets corresponding to 132 DEM-TF pairs in P. pygmaeus. In particular, we focused on the identification of miR156a-SPL (SQUAMOSA Promoter-Binding protein-Like) modules in the age pathway, which are well-known to regulate the vegetative-to-reproductive phase transition in flowering plants. A total of 36 TF targets of miR156a were identified, among which there were 11 SPLs. The Dual-Luciferase transient expression assay indicated miR156a mediated the repression of the PpSPL targets in P. pygmaeus. The integrated analysis of miRNAs and TGs at genome scale in this study provides insight into the essential roles of individual miRNAs in modulating flowering transition through regulating TF targets in bamboo plants. [ABSTRACT FROM AUTHOR]

Phase change energy storage microcapsules were synthesized in situ by using melamine-formaldehyde–urea co-condensation resin (MUF) as wall material, n-octadecane (C18) as core material and styryl-maleic anhydride copolymer (SMA) as emulsifier. Fourier transform infrared spectroscopy, scanning electron microscopy, differential scanning calorimetry and thermogravimetric analysis were used to study the effects of emulsifier type, emulsifier dosage, core–wall ratio and pH on the morphology and thermal properties of microcapsules. The results show that the pH of core material and the ratio of core to wall have a great influence on the performance of microcapsules. SMA emulsifiers and MUF are suitable for the encapsulation of C18. When the pH is 4.5 and the core–wall ratio is 2/1, the latent heat and encapsulation efficiency of phase transition reaches 207.3 J g−1 and 84.7%, respectively. The prepared phase-change microcapsules also have good shape stability and thermal stability. [ABSTRACT FROM AUTHOR]

In recent years, stimulus-sensitive drug delivery systems have been developed for parenteral administration as a depot system. In situ systems incorporate smart polymers that undergo a phase transition at the site of administration. All parenteral and ocular dosage forms must meet sterility requirements. Careful selection of the sterilization method is required for any type of stimuli-sensitive system. Current sterilization methods are capable of altering the conformation of polymers or APIs to a certain extent, ultimately causing the loss of pharmacological and technological properties of the drug. Unfortunately, the issues of risk assessment and resolution regarding the sterilization of stimuli-sensitive systems, along with ways to stabilize such compositions, are insufficiently described in the scientific literature to date. This review provides recommendations and approaches, formulated on the basis of published experimental data, that allow the effective management of risks arising during the development of in situ systems requiring sterility. [ABSTRACT FROM AUTHOR]

Using liquid crystals in near-infrared applications suffers from effects related to processes like parasitic absorption and high sensitivity to UV-light exposure. One way of managing these disadvantages is to use deuterated systems. The combined 1H and 2H nuclear magnetic resonance relaxometry method (FFC NMR), dielectric spectroscopy (DS), optical microscopy (POM), and differential scanning calorimetry (DSC) approach was applied to investigate the influence of selective deuteration on the molecular dynamics, thermal properties, self-organization, and electric-field responsiveness to a 4′-pentyl-4-biphenylcarbonitrile (5CB) liquid crystal. The NMR relaxation dispersion (NMRD) profiles were analyzed using theoretical models for the description of dynamics processes in different mesophases. Obtained optical textures of selectively deuterated 5CB showed the occurrence of the domain structure close to the I/N phase transition. The dielectric measurements showed a substantial difference in switching fields between fully protonated/deuterated 5CB and selectively deuterated molecules. The DSC thermograms showed a more complex phase transition sequence for partially deuterated 5CB with respect to fully protonated/deuterated molecules. [ABSTRACT FROM AUTHOR]

This work investigated the structure, microstructure, and ferroelectric and dielectric behavior of (Pb0.97Ba0.03)(Zr0.98Ti0.02)1−xSnxO3 (PBZT_xSn) solid solution with variable tin content in the range x = 0.00–0.08. Synthesis was carried out using the powder calcination method, and sintering was carried out using the hot-pressing method. For all the PBZT_xSn samples at room temperature, X-ray diffractograms confirmed the presence of an orthorhombic (OR) crystal structure with space group Pnnm, and the microstructure is characterized by densely packed and properly shaped grains with an average size of 1.36 µm to 1.73 µm. At room temperature, PBZT_xSn materials have low permittivity values ε′ ranging from 265 to 275, whereas, at the ferroelectric–paraelectric phase transition temperature (RE–C), the permittivity is high (from 8923 to 12,141). The increase in the tin dopant in PBZT_xSn lowers permittivity and dielectric loss and changes the scope of occurrence of phase transitions. The occurring dispersion of the dielectric constant and dielectric loss at low frequencies, related to the Maxwell–Wagner behavior, decreases with increasing tin content in the composition of PBZT_xSn. Temperature studies of the dielectric and ferroelectric properties revealed anomalies related to the phase transitions occurring in the PBZT_xSn material. With increasing temperature in PBZT_xSn, phase transitions occur from orthorhombic (OR) to rhombohedral (RE) and cubic (C). The cooling cycle shifts the temperatures of the phase transitions towards lower temperatures. The test results were confirmed by XRD Rietveld analysis at different temperatures. The beneficial dielectric and ferroelectric properties suggest that the PBZT_xSn materials are suitable for micromechatronic applications as pulse capacitors or actuator elements. [ABSTRACT FROM AUTHOR]

In this study, the surface of (Ti-6Al-4V)TC4 alloy was modified via laser cladding. The elemental composition of the coating was (TiAl)95−xCu5Nix, with Ni as the variable (where x = 0, 3, 6, and 9 at.%). Multi-principal alloy coatings were successfully prepared, and their constituent phases, microstructures, and chemical compositions were thoroughly investigated. The hardness and wear resistance of the coatings were analyzed, and the compositions and interfacial characteristics of the different phases were examined via transmission electron microscopy. The analysis revealed that Ni formed a solid solution and a eutectic structure in the Ti(Al, Cu)2 phase. These findings provide valuable insights into the coating properties. Moreover, reciprocal dry sliding friction experiments were conducted to investigate the wear mechanism. The results revealed a significant increase in wear resistance owing to the formation of a Ni solid solution and changes in the coating structure. Additionally, tensile tests demonstrated that the tensile strength of the coatings initially increased and then decreased with varying Ni content. By combining these results with various analyses, we determined that the coating exhibited optimal properties at a Ni content of 6 at.%. Overall, this study comprehensively investigated the microstructure and phase transition behavior of these coatings through various analytical techniques. These findings provide valuable guidance for further optimizing both the preparation process and the performance of the coatings. The coatings exhibit excellent wear resistance and could inspire the design of more advanced protective surfaces. [ABSTRACT FROM AUTHOR]

The α variant selection and microstructure evolution in a new metastable β titanium alloy TB17 were studied in depth by DTA, microhardness, XRD, SEM, and EBSD characterization methods. Under the rapid cooling rate conditions (150 °C/min–400 °C/min), only a very small amount of granular αWM (α Widmanstatten precipitates within the grains) precipitated within the grains. The secondary α phase precipitated in the alloy changed from granular to fine needle-like at moderate cooling rates (15 °C/min–20 °C/min). When continuing to slow down the cooling rates (10 °C/min and 1 °C/min), the αGB (α precipitates along the β grain boundaries), αWGB (α Widmanstatten precipitates that developed from β grain boundaries or αGB) and αWM grew rapidly. Moreover, the continuous cooling transformation (CCT) diagram illustrated the effect of cooling rate on the β/α phase transition. EBSD analysis revealed that the variants selection of α near the original β grain boundary is mainly divided into three categories. (i) The double-BOR (Burgers orientation relationship) αWGB colonies within neighboring β grains grow in different directions but have the same crystallographic orientation. (ii) The double-BOR αWGB colonies within neighboring β grains have different growth directions and different crystallographic orientations. (iii) The double-BOR αWGB colonies within the same grain have the same growth direction, but different crystallographic directions. And these double-BOR αWGB colonies correspond to two variants of the given {0001}α//{110}β. [ABSTRACT FROM AUTHOR]

Personal thermal management materials integrated with phase-change materials have significant potential to satisfy human thermal comfort needs and save energy through the efficient storage and utilization of thermal energy. However, conventional organic phase-change materials in a solid state suffer from rigidity, low thermal conductivity, and leakage, making their application challenging. In this work, polyethylene glycol (PEG) was chosen as the phase-change material to provide the energy storage density, polyethylene oxide (PEO) was chosen to provide the backbone structure of the three-dimensional polymer network and cross-linked with the PEG to provide flexibility, and carbon nanotubes (CNTs) were used to improve the mechanical and thermal conductivity of the material. The thermal conductivity of the composite fiber membranes was boosted by 77.1% when CNTs were added at 4 wt%. Water-resistant modification of the composite fiber membranes was successfully performed using glutaraldehyde-saturated steam. The resulting composite fiber membranes had a reasonable range of phase transition temperatures, and the CC4PCF-55 membranes had melting and freezing latent heats of 66.71 J/g and 64.74 J/g, respectively. The results of this study prove that the green CC4PCF-55 composite fiber membranes have excellent flexibility, with good thermal energy storage capacity and thermal conductivity and, therefore, high potential in the field of flexible wearable thermal management textiles. [ABSTRACT FROM AUTHOR]

Soil thermal conductivity in the near-phase-transition zone is a key parameter affecting the thermal stability of permafrost engineering and its catastrophic thermal processes. Therefore, accurately determining the soil thermal conductivity in this specific temperature zone has important theoretical and engineering significance. In the present work, a method for testing the thermal conductivity of fine sandy soil in the near-phase-transition zone was proposed by measuring thermal conductivity with the transient plane heat source method and determining the volumetric specific heat capacity by weighing unfrozen water contents. The unfrozen water content of sand specimens in the near-phase-transition zone was tested, and a corresponding empirical fitting formula was established. Finally, based on the testing results, temperature variation trends and parameter influence laws of thermal conductivity in the near-phase-transition zone were analyzed, and thermal conductivity prediction models based on multiple regression (MR) and a radial basis function neural network (RBFNN) were also established. The results show the following: (1) The average error of the proposed test method in this work and the reference steady-state heat flow method is only 7.25%, which validates the reliability of the proposed test method. (2) The variation in unfrozen water contents in fine sandy soil in the range of 0~−3 °C accounts for over 80% of the variation in the entire negative temperature range. The unfrozen water content and thermal conductivity curves exhibit a similar trend, and the near-phase-transition zone can be divided into a drastic phase transition zone and a stable phase transition zone. (3) Increases in the thermal conductivity of fine sandy soil mainly occur the drastic phase transition zone, where these increases account for about 60% of the total increase in thermal conductivity in the entire negative temperature region. With the increase in density and total water content, the rate of increase in thermal conductivity in the drastic phase transition zone gradually decreases. (4) The R2, MAE, and RSME of the RBFNN model in the drastic phase transition zone are 0.991, 0.011, and 0.021, respectively, which are better than those of the MR prediction model. [ABSTRACT FROM AUTHOR]

This study investigated the application of nanophase change material emulsions (NPCMEs) for thermal management in high-capacity ternary lithium-ion batteries. We formulated an NPCME of n-octadecane (n-OD) and n-eicosane (n-E) with a mass fraction of 10%, whose phase change temperatures are 25.5 °C and 32.5 °C, respectively, with specific heat capacities 2.1 and 2.4 times greater than water. Experiments were conducted to evaluate the thermal control performance and latent heat utilization efficiency of these NPCMEs. The NPCMEs with an n-OD mass fraction of 10% (NPCME-n-OD), particularly reduced the battery pack's maximum temperature and temperature difference to 41.6 °C and 3.72 °C under a 2 C discharge rate, lower than the water-cooled group by 1.3 °C and 0.3 °C. This suggests that nano emulsions with phase change temperatures close to ambient temperatures exhibit superior cooling performance. Increased flow rates from 50 mL/min to 75 mL/min significantly lowered temperatures, resulting in temperature reductions of 2.73 °C for the NPCME-n-OD group and 3.37 °C for the NPCME-n-E group. However, the latent heat utilization efficiency of the nano emulsions decreased, leading to increased system energy consumption. Also, it was found that the inlet temperature of the NPCMEs was very important for good thermal management. The right inlet temperatures make it easier to use phase change latent heat, while excessively high temperatures may make thermal management less effective. [ABSTRACT FROM AUTHOR]

The thermodynamics of black holes (BHs) and their corrections have become a hot topic in the study of gravitational physics, with significant progress made in recent decades. In this paper, we study the thermodynamics and corrections of spherically symmetric BHs in models f (R) = R + α R 2 and f (R) = R + 2 γ R + 8 Λ under the f (R) theory, which includes the electrodynamic field and the cosmological constant. Considering thermal fluctuations around equilibrium states, we find that, for both f(R) models, the corrected entropy is meaningful in the case of a negative cosmological constant (anti-de Sitter–RN spacetime) with Λ = − 1 . It is shown that when the BHs' horizon radius is small, thermal fluctuations have a more significant effect on the corrected entropy. Using the corrected entropy, we derive expressions for the relevant corrected thermodynamic quantities (such as Helmholtz free energy, internal energy, Gibbs free energy, and specific heat) and calculate the effects of the correction terms. The results indicate that the corrections to Helmholtz free energy and Gibbs free energy, caused by thermal fluctuations, are remarkable for small BHs. In addition, we explore the stability of BHs using specific heat. The study reveals that the corrected BH thermodynamics exhibit locally stable for both models, and corrected systems undergo a Hawking–Page phase transition. Considering the requirement on the non-negative volume of BHs, we also investigate the constraint on the EH radius of BHs. [ABSTRACT FROM AUTHOR]

In this review work, we outline a conceptual path that, starting from the numerical investigation of the transition between weak chaos and strong chaos in Hamiltonian systems with many degrees of freedom, comes to highlight how, at the basis of equilibrium phase transitions, there must be major changes in the topology of submanifolds of the phase space of Hamiltonian systems that describe systems that exhibit phase transitions. In fact, the numerical investigation of Hamiltonian flows of a large number of degrees of freedom that undergo a thermodynamic phase transition has revealed peculiar dynamical signatures detected through the energy dependence of the largest Lyapunov exponent, that is, of the degree of chaoticity of the dynamics at the phase transition point. The geometrization of Hamiltonian flows in terms of geodesic flows on suitably defined Riemannian manifolds, used to explain the origin of deterministic chaos, combined with the investigation of the dynamical counterpart of phase transitions unveils peculiar geometrical changes of the mechanical manifolds in correspondence to the peculiar dynamical changes at the phase transition point. Then, it turns out that these peculiar geometrical changes are the effect of deeper topological changes of the configuration space hypersurfaces  ∑ v = V N − 1 (v)  as well as of the manifolds  { M v = V N − 1 ((− ∞ , v ]) } v ∈ R  bounded by the ∑v. In other words, denoting by vc the critical value of the average potential energy density at which the phase transition takes place, the members of the family  { ∑ v } v < v c  are not diffeomorphic to those of the family  { ∑ v } v > v c ; additionally, the members of the family  { M v } v > v c  are not diffeomorphic to those of  { M v } v > v c . The topological theory of the deep origin of phase transitions allows a unifying framework to tackle phase transitions that may or may not be due to a symmetry-breaking phenomenon (that is, with or without an order parameter) and to finite/small N systems. [ABSTRACT FROM AUTHOR]

Mixed matrix lithium adsorbents have attracted much interest for lithium recovery from brine. However, the absence of an interfacial interaction between the inorganic lithium-ion sieves (LISs) and the organic polymer matrix resulted in the poor structural stability and attenuated lithium adsorption efficiency. Here, a novel hollow hemispherical mixed matrix lithium adsorbent (H-LIS) with high interfacial compatibility was constructed based on mussel-bioinspired surface chemistry using a solvent evaporation induced phase transition method. The effects of types of functional modifiers, LIS loading amount, adsorption temperature and pH on their structural stability and lithium adsorption performance were systematically investigated. The optimized H-LIS adsorbent with the LIS loading amount of 50 wt.% possessed the structural merit that the LIS functionally modified by dopamine exposed on both the inner and outer surfaces of the hollow hemispheres. At the best adsorption pH of 12.0, it showed a comparable lithium adsorption capacity of 25.68 mg·g−1 to the powdery LIS within 4 h, favorable adsorption selectivity of Mg/Li and good reusability that could maintain over 90% of lithium adsorption capacity after the LiCl adsorption—0.25 M HCl pickling-DI water cleaning cycling processes for three times. The interfacial interaction mechanism of H-LIS for lithium adsorption was innovatively explored via advanced microcalorimetry technology. It suggested the nature of the Li+ adsorption process was exothermic and dopamine modification could reduce the activation energy for lithium adsorption from 15.68 kJ·mol−1 to 13.83 kJ·mol−1 and trigger a faster response to Li+ by strengthening the Li+-H+ exchange rate, which established the thermodynamic relationship between the structure and Li+ adsorption performance of H-LIS. This work will provide a technical support for the structural regulation of functional materials for lithium extraction from brine. [ABSTRACT FROM AUTHOR]

Talaromyces marneffei is a thermally dimorphic fungus that can cause life-threatening systemic mycoses, particularly in immunocompromised individuals. Fungal homeobox transcription factors control various developmental processes, including the regulation of sexual reproduction, morphology, metabolism, and virulence. However, the function of homeobox proteins in T. marneffei has not been fully explored. Here, we searched the T. marneffei genome for the total homeobox transcription factors and predicted their biological relevance by performing gene expression analysis in different cell types, including conidia, mycelia, yeasts, and during phase transition. RfeB is selected for further computational analysis since (i) its transcripts were differentially expressed in different phases of T. marneffei, and (ii) this protein contains the highly conserved protein-protein interaction region (IR), which could be important for pathobiology and have therapeutic application. To assess the structure-function of the IR region, in silico alanine substitutions were performed at three-conserved IR residues (Asp276, Glu279, and Gln282) of RfeB, generating a triple RfeB mutated protein. Using 3D modeling and molecular dynamics simulations, we compared the protein complex formation of wild-type and mutated RfeB proteins with the putative partner candidate TmSwi5. Our results demonstrated that the mutated RfeB protein exhibited increased free binding energy, elevated protein compactness, and a reduced number of atomic contacts, suggesting disrupted protein stability and interaction. Notably, our model revealed that the IR residues primarily stabilized the RfeB binding sites located in the central region (CR). This computational approach for protein mutagenesis could provide a foundation for future experimental studies on the functional characterization of RfeB and other homeodomain-containing proteins in T. marneffei. [ABSTRACT FROM AUTHOR]

Sulfate anions (SO42−) are pivotal in various scientific and industrial domains, including mineralogy, biology, and materials science. While extensive research has elucidated sulfate hydration in bulk solids, liquids, and gaseous clusters, a significant gap persists in understanding sulfate interactions within two-dimensional materials, particularly graphene oxide (GO) nanosheets. This study investigates the intricate hydration phenomena and novel triple-interlayer lattice configurations that emerge from sulfate intercalation in GO nanosheets. Utilizing a straightforward methodology for obtaining precise X-ray measurements of confined nanospaces, we analyzed the temperature-dependent behavior and structural characteristics of these systems. Our findings reveal how sulfate ions modulate interlayer spacing, the dynamics of GO layers, and phase transitions. This research offers an atomic-scale understanding of hybrid hydration behaviors within confined SO4-H2O nano-environments, advancing our knowledge of sulfate interactions in two-dimensional materials. [ABSTRACT FROM AUTHOR]

In this very personal hunt for the meaning of the bacterial cell cycle, the snark, I briefly revisit and update some of the mechanisms we and many others have proposed to regulate the bacterial cell cycle. These mechanisms, which include the dynamics of calcium, membranes, hyperstructures, and networks, are based on physical and physico-chemical concepts such as ion condensation, phase transition, crowding, liquid crystal immiscibility, collective vibrational modes, reptation, and water availability. I draw on ideas from subjects such as the 'prebiotic ecology' and phenotypic diversity to help with the hunt. Given the fundamental nature of the snark, I would expect that its capture would make sense of other parts of biology. The route, therefore, followed by the hunt has involved trying to answer questions like "why do cells replicate their DNA?", "why is DNA replication semi-conservative?", "why is DNA a double helix?", "why do cells divide?", "is cell division a spandrel?", and "how are catabolism and anabolism balanced?". Here, I propose some relatively unexplored, experimental approaches to testing snark-related hypotheses and, finally, I propose some possibly original ideas about DNA packing, about phase separations, and about computing with populations of virtual bacteria. [ABSTRACT FROM AUTHOR]

Background: During the dissolution of amorphous solid dispersion (ASD) formulations, the drug load (DL) often impacts the release mechanism and the occurrence of loss of release (LoR). The ASD/water interfacial gel layer and its specific phase behavior in connection with DL strongly dictate the release mechanism and LoR of ASDs, as reported in the literature. Thermodynamically driven liquid-liquid phase separation (LLPS) and/or drug crystallization at the interface are the key phase transformations that drive LoR. Methods: In this study, a combination of Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) thermodynamic modeling and in silico molecular simulation was applied to investigate the release mechanism and the occurrence LoR of an ASD formulation consisting of ritonavir as the active pharmaceutical ingredient (API) and the polymer, polyvinylpyrrolidone-co-vinyl acetate (PVPVA64). A thermodynamically modeled ternary phase diagram of ritonavir (PVPVA64) and water was applied to predict DL-dependent LLPS in the ASD/water interfacial gel layer. Microscopic Erosion Time Testing (METT) was used to experimentally validate the phase diagram predictions. Additionally, in silico molecular simulation was applied to provide further insights into the phase separation, the release mechanism, and aggregation behavior on a molecular level. Results: Thermodynamic modeling, molecular simulation, and experimental results were consistent and complementary, providing evidence that ASD/water interactions and phase separation are essential factors driving the dissolution behavior and LoR at 40 wt% DL of the investigated ritonavir/PVPVA64 ASD system, consistent with previous studies. Conclusions: This study provides insights into the potential of blending thermodynamic modeling, molecular simulation, and experimental research to comprehensively understand ASD formulations. Such a combined approach can be leveraged as a computational framework to gain insights into the ASD dissolution mechanism, thereby facilitating in silico screening, designing, and optimization of formulations with the benefit of significantly reducing the number of experimental tests. [ABSTRACT FROM AUTHOR]

Background: Dysregulation of receptor tyrosine kinase c-MET is known to promote tumor development by stimulating oncogenic signaling pathways in different cancers, including pediatric neuroblastoma (NB). NB is an extracranial solid pediatric cancer that accounts for almost 15% of all pediatric cancer-related deaths, with less than a 50% long-term survival rate. Results: In this study, we analyzed a large cohort of primary NB patient data and revealed that high MET expression strongly correlates with poor overall survival, disease progression, relapse, and high MYCN levels in NB patients. To determine the effects of c-MET in NB, we repurposed a small molecule inhibitor, tivantinib, and found that c-MET inhibition significantly inhibits NB cellular growth. Tivantinib significantly blocks NB cell proliferation and 3D spheroid tumor formation and growth in different MYCN-amplified and MYCN-non-amplified NB cell lines. Furthermore, tivantinib blocks the cell cycle at the G2/M phase transition and induces apoptosis in different NB cell lines. As expected, c-MET inhibition by tivantinib inhibits the expression of multiple genes in PI3K, STAT, and Ras cell signaling pathways. Conclusions: Overall, our data indicate that c-MET directly regulates NB growth and 3D spheroid growth, and c-MET inhibition by tivantinib may be an effective therapeutic approach for high-risk NB. Further developing c-MET targeted therapeutic approaches and combining them with current therapies may pave the way for effectively translating novel therapies for NB and other c-MET-driven cancers. [ABSTRACT FROM AUTHOR]

This study investigates the pressure-dependent thermal and mechanical properties of solid bromine through density functional theory (DFT) calculations used in conjunction with the quasi-harmonic approximation (QHA). At ambient pressure, bromine crystallizes as a molecular crystal of Cmca symmetry. Previous studies have indicated that upon compression, this polymorph should undergo a bandgap closure at 80 GPa followed by a phase transition to a nonmolecular phase at 90 GPa. By employing QHA, we model the lattice vibrations and calculate the free energy, thermal expansion, and specific heat capacities of solid molecular bromine over a temperature range from 0 to 1000 K and pressures up to 90 GPa. Furthermore, mechanical properties such as bulk modulus and elastic constants are also analyzed. The results reveal the significant impact that pressure has on the thermal properties, mechanical stability, and dynamical stability of a molecular crystal. These findings contribute to a deeper understanding of such systems under extreme conditions, potentially guiding future experimental and theoretical investigations. [ABSTRACT FROM AUTHOR]

Axitinib (AXTN) is an oral tyrosine kinase inhibitor for the treatment of early to advanced renal cell carcinoma. In this work, solvates of AXTN were prepared in five solvents and subjected to desolvation treatment. The crystal form A of AXTN can form solvates in acetonitrile, DMF, acetic acid, acetic acid + water, and methanol. Different ratios of AXTN and acetic acid will form different products (solvate or directly crystallized into another crystal form (form IV)). The characterization results of thermal analyses confirmed the types of the five solvates. The obtained solvates were desolvated using methods of solid-phase desolvation (heating, exposure to solvent steam, microwave) and solvent-mediated phase transformation (SMPT). The desolvated solids were characterized by PXRD, TGA, DSC, FT-IR, and SEM, and it was ultimately inferred that a new crystal form (form Z) of AXTN could be formed after desolvation. In addition, the solvates obtained in this work experienced mutual transformation via SMPT, which depends on the type of solvents or mixed solvents. The phase transformations of different solid forms were summarized. This study is instructive for exploring solvates and polymorphs of AXTN and understanding phase transitions under different environments. [ABSTRACT FROM AUTHOR]

Uninterrupted breakthroughs in the room temperature piezoelectric properties of KNN-based piezoceramics have been witnessed over the past two decades; however, poor temperature stability presents a major challenge for KNN-based piezoelectric ceramics in their effort to replace their lead-based counterparts. Herein, to enhance temperature stability in KNN-based ceramics while preserving the high piezoelectric response, multilayer composite ceramics were fabricated using textured thick films with distinct polymorphic phase transition temperatures. The results demonstrated that the composite ceramics exhibited both outstanding piezoelectric performance (d33~467 ± 16 pC/N; S~0.17% at 40 kV/cm) and excellent temperature stability with d33 and strain variations of 9.1% and 2.9%, respectively, over a broad temperature range of 25–180 °C. This superior piezoelectric temperature stability is attributed to the inter-inhibitive piezoelectric fluctuations between the component layers, the diffused phase transition, and the stable phase structure with a rising temperature, as well as the permanent contribution of crystal orientation to piezoelectric performance over the studied temperature range. This novel strategy, which addresses the piezoelectric and strain temperature sensitivity while maintaining high performance, is well-positioned to advance the commercial application of KNN-based lead-free piezoelectric ceramics. [ABSTRACT FROM AUTHOR]

Prussian blue analogs (PBAs) are appealing cathode materials for sodium-ion batteries because of their low material cost, facile synthesis methods, rigid open framework, and high theoretical capacity. However, the poor electrical conductivity, unavoidable presence of [Fe(CN)6] vacancies and crystalline water within the framework, and phase transition during charge–discharge result in inferior electrochemical performance, particularly in terms of rate capability and cycling stability. Here, cobalt-free PBAs are synthesized using a facile and economic co-precipitation method at room temperature, and their sodium-ion storage performance is boosted due to the reduced crystalline water content and improved electrical conductivity via the high-entropy and component stoichiometry tuning strategies, leading to enhanced initial Coulombic efficiency (ICE), specific capacity, cycling stability, and rate capability. The optimized HE-HCF of Fe0.60Mn0.10-hexacyanoferrate (referred to as Fe0.60Mn0.10-HCF), with the chemical formula Na1.156Fe0.599Mn0.095Ni0.092Cu0.109Zn0.105 [Fe(CN)6]0.724·3.11H2O, displays the most appealing electrochemical performance of an ICE of 100%, a specific capacity of around 115 and 90 mAh·g−1 at 0.1 and 1.0 A·g−1, with 66.7% capacity retention observed after 1000 cycles and around 61.4% capacity retention with a 40-fold increase in specific current. We expect that our findings could provide reference strategies for the design of SIB cathode materials with superior electrochemical performance. [ABSTRACT FROM AUTHOR]

During the γ phase–δ phase transition, U-50Zr fuel experiences spinodal decomposition, which has a significant effect on fuel properties. However, little is known about the spinodal decomposition of U-50Zr. The spinodal decomposition behavior in U-50Zr is studied in this research using the phase-field approach. The mechanism of spinodal decomposition from a thermodynamic perspective is studied, and the effects of temperature and grain boundary (GB) on spinodal decomposition are analyzed. It is found that the concentration of U atoms in the U-rich phase formed during spinodal decomposition is as high as 90%. The U-rich phase first appears at the GB position, and precipitation phases appear inside the grain later. Ostwald ripening occurs when larger precipitation phases on the GB absorb isolated smaller precipitation phases inside the grain. The coarsening rate of precipitation phases and the time it takes for spinodal decomposition to achieve equilibrium are both influenced by temperature. [ABSTRACT FROM AUTHOR]

The antiproliferative and antibacterial activities of thiosemicarbazones increase markedly with the presence of metal ions. One of the factors determining the activity of metal thiosemicarbazone complexes is the coordination structure. In this study, the biological effects of new antimony (III) and bismuth (III) thiosemicarbazone complexes with different binding modes and geometrical structures were demonstrated. Three new complexes, with the formulae {[SbCl3(µ2-S-Hacptsc)(η1-S-Hacptsc)], 2/3H2O,1/3CH2Cl2}, {[SbCl3(κ2-S,N-Hacpmtsc)(η1-S-Hacpmtsc)2CH2Cl2]}, and{[BiCl3(η1-S-Hbzmtsc)3]·C2H5OH}, where Hacptsc: acetophenone thiosemicarbazone, Hacpmtsc: acetophenone-N-methyl thiosemicarbazone, Hbzmtsc: benzaldehyde-N-methyl thiosemicarbazone) were elucidated by different methods and deeply analyzed in accordance with their structure by X-ray structure analysis and Atoms-In-Molecules topological analysis. This analysis provided a deeper understanding of the coordination spheres of the Sb/Bi complexes. For instance, the first reported two binding modes of the same ligand are observed in a single crystal structure of antimony (III) halide complexes. Additionally, in one of the complexes, a solid-to-solid phase transition was detected and analyzed in detail. Those complexes, very unique in terms of their geometry, have also been tested for their in vitro cytotoxic activity against human adenocarcinoma cervical cancer (HeLa) cells, whereas antimony (III) complex 1is the most active complex of this study. Further, the antibacterial activity of the complexes has been screened against two Gram-negative (Pseudomonas aeruginosa and Escherichia coli) and two Gram-positive (Staphylococcus epidermidis and Staphylococcus aureus) pathogenic bacteria. From the results, it is found that all the complexes exhibited significant activity against the Gram-negative pathogenic bacteria. [ABSTRACT FROM AUTHOR]

This study reveals the pH-responsive behavior of collagen hydrogels prepared using ultraviolet (UV) irradiation with riboflavin as a photosensitizer. By varying the UV exposure time, we modulated the crosslinking density, thereby influencing the mechanical properties and pH responsiveness. Rheological analysis confirmed successful network formation, whereas swelling studies revealed significant pH-dependent behavior, with maximum swelling at a pH of four and minimal swelling above a pH of six, demonstrating partial reversibility over multiple pH cycles. Mechanical testing showed a pH-dependent elastic modulus, which increased 10 fold from a pH of 6 to 10. Fibroblast proliferation assays confirmed the biocompatibility of the hydrogels, with cell growth positively correlating with the UV exposure time. This research demonstrates the potential of UV-crosslinked collagen hydrogels in biomedical applications, such as tissue engineering and drug delivery, where pH responsiveness is essential. [ABSTRACT FROM AUTHOR]

The Special Issue "Research Progress of Bioimaging Materials" in the International Journal of Molecular Sciences highlights the importance of biomedical imaging technologies in early disease diagnosis, treatment, and research. The issue explores advancements in bioimaging materials for disease diagnosis and treatment, focusing on overcoming challenges such as tissue autofluorescence and signal attenuation. Researchers have developed novel fluorescent probes, bacterial imaging materials, and inorganic fluorescent probes to improve imaging sensitivity and accuracy, paving the way for early disease diagnosis and personalized treatment. The future of bioimaging materials lies in the development of smart materials, controlled-release systems, and multimodal imaging technologies to enhance efficiency and accuracy in disease detection and treatment. [Extracted from the article]