Benzyl alcohol exacerbates freeze-thaw-induced aggregation of trastuzumab: elucidating mechanisms and formulation implications for clinical practice.

The influence of gamma radiation on the structure of solid solutions of CaF2:SrF2:YbF3 crystals and ceramics

A new combination of molecules that form a solid solution is reported. The 2,4,6-tris(4-tert-butylphenyl)phenoxyl radical, C36H41O (1M), formed two solid solutions (α and β) with its methoxy analogue 1,3,5-tris(4-tert-butylphenyl)-2-methoxybenzene, C37H44O (1OMe). According to single-crystal X-ray analysis, the crystal structure of each solid solution is thought to be dominated by the characters of the main components. The β crystal (1M:1OMe = 0.002:0.998) is isomorphic to the crystal composed solely of 1OMe and the molecules in the β crystal adopt the most preferred conformation for 1OMe. In contrast, in the α crystal (1M:1OMe = 0.80:0.20), the molecules adopt the most preferred conformation for 1M. However, since a crystal composed solely of 1M has not been obtained (1M always precipitates as a σ-dimer formed by a covalent C-O bond between the phenoxyl O atom of one molecule and the para-C atom of the central phenyl ring of another molecule), it is unclear whether it is isomorphic with the α crystal.

We discuss and present approaches for generating artificial crystal structures for training neural networks to solve the phase problem. Structure generation is considered as a two-step process involving sampling unit-cell parameters and filling the unit cell with atoms. The former step includes generating lattice basis vectors from randomly sampled unit-cell volume. Apart from randomly placing atoms, we use database data to guide fast and scalable generation of molecule-like fragments. The recently developed neural network PhAI is then used as a benchmark and retrained with various sets of training data to assess how the corresponding models perform on experimental crystal structure data. We found a significant improvement in PhAI retrained on a new kind of artificial data to generalize the phase problem solution for larger unit-cell structures.

A new metal-organic framework (MOF) comprising copper and 2,3-dihydroxyterephthalate (2,3-dhtp) has been prepared using solvothermal synthesis. The solid (chemical formula of the as-made material): Cu12(dhtp)4(H2dhtp)3(CH3CO2)2 2DMF·10H2O is flexible in that its pore size adapts to match the size of guest molecules that are adsorbed. Carboxylate-containing molecules of different sizes (acetate, benzoic acid and ibuprofen) can be accommodated within the pores of the material and are coordinated to a dimeric copper unit. The localisation of the adsorbate guest molecule, the mode of binding and relatively low symmetry of the MOF allows the system to be used as a crystalline sponge. The crystal structure determination of the as-synthesised acetate-bound MOF was accomplished using single-crystal X-ray diffraction using a synchrotron source, while the benzoate- and ibuprofen-bound structures were solved using electron diffraction. A more practical adsorbent can be formulated by growing the MOF on a cotton fabric substrate, and this is shown to adsorb ibuprofen in a similar manner to the powdered MOF.

We present the practical curriculum of the graduate Chemical Crystallography course in the Department of Chemistry of the University of Wisconsin–Madison, outlining our favorite resources, texts, and software. The course relies on collaborative in-class student assignments that build up a knowledge base of fundamental crystallography and 37 hands-on structure solution and refinement exercises spanning structures of varying difficulty. Students begin solving and refining structures early in the course, following a ‘do first, understand second' philosophy. The strong focus on data interpretation ensures that students gain the practical skills necessary for independent structural investigation and critical evaluation of the crystallographic literature.

The aim of our structures for eventual clinical application is to be relevant. Regulation of pharmaceutical lead compounds, however, does not yet involve the need for patient-relevant macromolecular structures determined at 37°C, as it is not yet known whether crystal growth and diffraction at 37°C versus standard cryo-condition practices will reveal significant binding variations applicable for drug development or, in the case of extremophiles, provide insight into their function. However, for select examples in the literature interesting changes occurred, and support the initiative that data collection at high temperatures should be considered. This topical review considers a Protein Data Bank (PDB) and Cambridge Structural Database (CSD) data survey of crystal structures that have been determined at elevated temperatures, i.e. neither under cryogenic conditions nor at typical room-temperature conditions of 20-25°C, and reveals a few hurdles as well as many successes in reaching such patient-relevant structures. It highlights key methodology that appears in the literature which could benefit those considering related research. Since it is possible for crystallographic structure-determination methods to be adapted to 37°C, amid some challenges, we encourage the initiative that many more could be determined at 37°C. Included in the studies deposited in the PDB are some that have been performed at temperatures in excess of >37°C, and surprisingly several at even higher temperatures (i.e. 50-90°C). The overall aim of determining the 3D structure of a biological macromolecule at its natural body temperature has in principle to include crystallization and diffraction data collection. In the survey we find very few crystallizations performed at 37°C followed by data collection at the same temperature, and few have conducted a systematic study of comparing the changes occurring at 100 K versus 37°C. It is of course assumed that some key drug binding in proteins may occur over a narrow temperature range appropriate for mesophilic organisms, whereas for thermophilic organisms the protein may well exist over a wide temperature range reflecting that in which the organism is able to thrive. For the higher temperature structure solutions, those in the range which is more appropriate for thermophiles or hyperthermophiles, no crystallizations at these extreme temperatures have yet been conducted. The ability to conduct crystallization at 37°C and obtain acceptable high-resolution data at the same temperature is surely encouraging to the crystallographic community to build on these achievements for this and the full temperature range. We describe aspects of crystallization, mounting and transfer of crystals, data collection, reporting of metadata within databases etc. that have been notable during the survey of the data and highlight them here for the benefit of the community which may be considering 37°C data analysis from pre-crystal growth to re-refinement of data. For comparable data and to avoid any experimental bias, we also encourage the community to complete the analysis sequentially, as few have considered this holistic analysis of solid-state variations which may occur over the low-to-high temperature range.

Abstract This study investigates the effect of Ce/Gd co‐doping on the work function and thermionic emission properties of lanthanum hexaboride (LaB 6 ). Density functional theory calculations demonstrate that the Ce/Gd co‐doping effectively reduces the work function of LaB 6 , with the value decreasing from 2.11 eV for the LaB 6 (100) surface to 2.09 eV for the La 0.5 Ce 0.25 Gd 0.25 B 6 (100) surface. Using spark plasma sintering, Ce/Gd co‐doped LaB 6 bulks with a CsCl‐type single‐phase substitutional solid solution structure were fabricated, achieving relative densities exceeding 96.2%. The dense SPSed specimens exhibit no noticeable texture, comparable average grain size, and a homogeneous distribution of rare‐earth metal cations. The H v value of 21.2 ± 0.54 GPa for La 0.5 Ce 0.25 Gd 0.25 B 6 is higher than that of 18.5 ± 0.60 GPa for LaB 6 , which can be ascribed to the solid solution strengthening effect induced by Ce/Gd co‐doping; however, the Ce/Gd co‐doping is incapable of improving fracture toughness. Ultraviolet photoelectron spectroscopy analysis further confirms that the work function of Ce/Gd co‐doped LaB 6 (2.58 eV for La 0.5 Ce 0.25 Gd 0.25 B 6 ) is lower than that of pure LaB 6 (2.68 eV). Importantly, under identical operating conditions, the dense La 0.5 Ce 0.25 Gd 0.25 B 6 bulk demonstrates higher thermionic emission current densities than LaB 6 , highlighting its promising potential as a high‐performance thermionic cathode material.

In need of information on the precise structural data of the monomer of azulene, we were long frustrated by our inability to characterize it thus because the known specimens always contained its extremely stable head-to-tail dimer. Recently, a claim was made of having prepared such a monomeric species in the case of (tris(1,2,4,5-tetrafluoro-3,6-diiodobenzene)bis(azulene), whose REFCODE = LADWEW), which the authors used to “demonstrate how a highly robust C-I⋯π motif permits the systematic exchange of original co-crystal components with azobenzene and azulene, resulting in optically interesting dichroic or pleochroic materials.” We demonstrate that the structural data used in the theoretical treatment of the title compound were derived from an improper crystallographic analysis. The hkl values provided in the original report were used to obtain the correct structural solution in P1, (Z’ = 1) as opposed to the original centrosymmetric P-1, (Z’ = 0.5) interpretation. These new data have been deposited with the CCDC #2403565.

Formation of a MnFeCoNiCu high-entropy alloy by detonation spraying of a powder blend followed by laser treatment is reported for the first time. As the blend components differ by the deposition efficiencies, the composition of the deposited material may differ from the composition of the feedstock powder. In the coating formed from an equimolar mixture, the concentrations of iron and nickel are significantly higher than in the feedstock mixture. The composition of the feedstock powder is adjusted via decreasing the concentrations of nickel and iron to render the composition of the deposited layer close to the desired composition. A mixture containing 26Mn+11Fe+22Co+13Ni+28Cu (at.%) forms a Mn20Fe18Co22Ni18Cu22 coating. The laser treatment of the deposited layer allows for producing solid solutions of face-centred cubic structure. In the resolidified material, the interdendritic space is enriched by copper.

Efficient patient logistics are crucial for optimizing healthcare delivery; however, many German hospitals continue to encounter significant challenges in process management and scheduling. The purpose of this study was to address existing gaps in patient logistics by conducting a systematic observation of workflows in German hospitals and developing a practical framework for optimization. To achieve this, the study set out to: (1) identify specific inefficiencies in emergency department operations, surgical scheduling, and interdepartmental coordination; (2) evaluate the applicability of Lean Management and Six Sigma principles in addressing these inefficiencies; and (3) propose a centralized scheduling model as a structural solution for enhancing coordination and resource allocation across departments. Employing a mixed-methods design, the research involved a six-month observation of workflows in three urban hospitals, focusing on emergency department operations, surgical unit scheduling, and interdepartmental coordination. Additionally, qualitative data were gathered through structured interviews with 25 hospital staff members. Data collection lasted six months, from January to June 2023. The analysis incorporated principles of Lean Management and Six Sigma to assess current inefficiencies and explore potential improvements. The study identified critical issues such as triage delays averaging 45 minutes, persistently high bed occupancy rates (95%), and delays in 25% of scheduled elective surgeries. To address these inefficiencies, a new framework was proposed that combines Lean and Six Sigma methodologies. The implementation of dynamic scheduling algorithms led to a 67% reduction in elective surgery delays, while predictive analytics significantly improved bed allocation efficiency. The research highlights the underexplored potential of digital tools and standardized protocols in streamlining patient logistics. However, the study also revealed key barriers to effective process optimization, including fragmented communication between departments, lack of centralized scheduling systems, staff resistance to workflow changes, and insufficient integration of real-time data. These findings emphasize that techno­logical improvements must be supported by organizational change management and systemic coordination to achieve sustainable enhancements in hospital efficiency. Key recommendations include the adoption of predictive analytics, integration of dynamic scheduling systems, and formalization of interdepartmental communication standards. By offering context-specific insights for German healthcare institutions, this study contributes to the broader discourse on healthcare logistics and provides practical strategies for improving patient flow, reducing costs, and enhancing overall care quality.

The solution structure and the stability of a tungsten emitter operating in vacuum are numerically investigated. A one-dimensional nonlinear electrothermal model is developed by combining the reformulated general thermal-field emission model with the thermal balance over the emitter. Two solutions have been identified, one stable and one unstable. The key factor for this monostable behavior, as compared with the bistability of carbon nanotubes, is the quadratic dependence of the electric resistivity on the temperature, which drives the Joule heating term out of thermal equilibrium once the instability threshold (singular point) is exceeded. The model may explain the experimentally observed bending (change of slope) of the current-voltage curves, predicting the existence of two break points, the first one signifying the departure from linearity on a Millikan–Lauritzen plot, and the second one on the path to the instability threshold and the thermal runaway. The second break point is a key feature of the present combined electrothermal model that cannot be explained by space charge or dynamic image forces effects as it is determined by the departure from the equilibrium between heat dissipation and heat generation.

The work further develops the results of studies [1]–[5] based on a systematic analysis using an interpretative-formal approach in a new scientific and technical direction – the technological interpretation of provisions of vector and tensor analysis that are similar in meaning. This allows expanding the formal field of representation of technological processes within the concept of their “technological meaning” and increasing the formal capacity of TP description. The results of research are revealed in the practical and production aspects related to TP, providing for the application of vector and tensor analysis in the coordinate approach, technological space, scalar product, matrix tensor, as well as examples of tensor and vector analysis in composite AKZ technology. It is determined that vectors (tensors) can be specified in different ways, depending on the technological context (polymer composite materials technology – PCM), and the set of components is only its representation in a certain (in terms of detail) basis. A coordinate approach is used, as well as the possibility of other methods of specifying and working with vectors (tensors) using the example of ordinary vectors and simple second-rank tensors, characterized by the powerful idea of orthogonality. Since the second vector and tensor represent real technological objects, including: autonomous dynamic systems (ADS), structural and technological solutions (STS), technological processes (TP), in the form of contravariant and covariant vectors, etc.The interpretative correspondence of the technological interpretation of contravariant and covariant coordinates of a vector is shown, and the nature of the relationships between technological contravariant and technological covariant coordinates is established.The example demonstrates the invariance of the enlarged stages of a complex technological process in different coordinate systems, which confirms the invariance of the technological vector under the condition of transformation of its coordinates.

Proposal of structural solution for portable truss bridge girder

This study considers the process of heat and mass transfer during the boiling of fruit and berry pastes in a vacuum evaporator with a mixer that has heating blades. The vacuum evaporator has been improved by modernizing the heat supply system with a flexible film-like electric heater of the radiant type. The heating element is evenly placed on the outer surface of the working container; the unified mixer has its own heating surface with an area of 0.7 m2. This solution not only provides a stable thermal field throughout the volume of the apparatus but also reduces the time for the system to enter the operating mode. In addition, this solution makes it possible to reduce the inertia of the heating process, improve resource efficiency, and avoid local overheating of the product, which is especially important when boiling thermolabile fruit and berry masses. The process of boiling a semi-finished product from apples, jujubes, and blueberries was tested. It was found that at a temperature of 25°C, a paste with a mass fraction of dry matter of 30% has a dynamic viscosity coefficient of 428 Pa∙s, which is 1.5 times higher than that of a puree with 15% dry matter (290 Pa∙s). It was determined that under boiling conditions at temperatures of 52…55°C and a residual pressure of 13…16 kPa, the effective viscosity of a product with a dry matter content of 15 to 30% is within 12…28 Pa∙s (shear rate of 1 s⁻1). The transient characteristic during heating in the improved apparatus is 30% less than that in the basic one. The metal consumption indicators of the improved structure are reduced by 45%, and the boiling time of fruit and berry puree (from 15% to 30% dry matter) is reduced by 16%, which is explained by the increase in the heating surface to a value of 4.4 m2. The specific heat consumption for heating the system decreased from 134.5 to 119 kJ/kg, which confirms the positive effect of the structural solution proposed in this work

Modern bio-inspired robotic fish design increasingly focuses on integrating biological inspiration with engineering-oriented structural solutions to enhance locomotion performance and meet practical application demands. Among these, the crank-linkage propulsion system presents a structurally efficient solution capable of delivering stable and effective thrust under high-frequency actuation. However, most existing numerical studies remain centered on fully biomimetic simulations, lacking systematic guidance for the engineering implementation of such transmission mechanisms. Starting from a tuna-inspired robotic fish model, this study systematically investigates the effects of crank length and caudal fin (CF) morphology on hydrodynamic performance and vortex dynamics. The influence of key flow parameters, namely the Reynolds number (Re) and Strouhal number (St), on propulsion characteristics is also considered. Results demonstrate that crank length significantly influences thrust generation by modulating interactions between the leading-edge vortex (LEV) and the posterior body vortex (PBV). For a tuna-inspired trunk and CF, a crank length of 0.28Lsignificantly enhances thrust generation through the synergistic interaction between PBV-induced LEV intensification and periodic vortex evolution, while maintaining nearly constant propulsive efficiency. Investigations on fin morphology reveal that, under constant chord length and fin area, propulsive efficiency generally decreases with increasing aspect ratio. Fins with aspect ratios close to 1 and area concentration near the trailing edge, such as the truncate type, enhance thrust generation by delaying LEV detachment and intensifying vorticity strength. IncreasedRestrengthens vortex interactions, whileStaffects wake structures. These findings offer theoretical insights for the optimized design of efficient, hybrid-driven robotic fish based on crank-linkage propulsion systems.

This study develops a rigorous analytic framework for solving the Cauchy problem of polyharmonic equations in , highlighting the crucial role of symmetry in the structure, stability, and solvability of solutions. Polyharmonic equations, as higher-order extensions of Laplace and biharmonic equations, frequently arise in elasticity, potential theory, and mathematical physics, yet their Cauchy problems are inherently ill-posed. Using hyperspherical harmonics and homogeneous harmonic polynomials, whose orthogonality reflects the underlying rotational and reflectional symmetries, the study constructs explicit, uniformly convergent series solutions. Through analytic continuation of integral representations, necessary and sufficient solvability criteria are established, ensuring convergence of all derivatives on compact domains. Furthermore, newly derived Green-type identities provide a systematic method to reconstruct boundary information and enforce stability constraints. This approach not only generalizes classical Laplace and biharmonic results to higher-order polyharmonic equations but also demonstrates how symmetry governs boundary data admissibility, convergence, and analytic structure, offering both theoretical insights and practical tools for elasticity, inverse problems, and mathematical physics.

Raising of problem. Multifamily high-rise buildings of typical construction are characterized by high energy consumption and do not comply with current state energy efficiency standards. Their outdated infrastructure has almost exhausted its resource and requires significant modernization. Purpose of the aricle. This article analyzes regulatory documents and scientific publications concerning the state of the housing stock and engineering systems to explore ways of improving organizational and technological solutions during the reconstruction of typical series residential buildings, aiming to enhance their energy efficiency. Conclusion. The potential for modernizing the thermal envelope and engineering systems through the implementation of modern technologies is investigated, taking into account the limitations of existing architectural and structural solutions. Innovative approaches to improving energy efficiency are proposed, including the integration of liquid-cooled solar electric systems into facade systems, the creation of combined decentralized heating systems, and the application of unified BIM models for typical series. However, the implementation of comprehensive energy modernization depends on state support and the interest of end-users, and faces a number of significant challenges, including high initial capital investments, the complexity of integrating heterogeneous systems, as well as organizational and social barriers. To overcome these obstacles and activate modernization processes, it is proposed to develop standardized design solutions, a unified economic evaluation methodology, and ensure the adaptation of innovative solutions to conditions of mass implementation.

When constructing monolithic reinforced concrete buildings, it is often necessary to arrange largespan structural elements. From a technological point of view, based on world construction practice, the most effective in such cases is the use of prestressed structures. In particular, many examples can be cited in this regard from the construction of sports and concert halls, as well as bridges, overpasses and other large-span road facilities. In contrast, when constructing multi-story buildings, the prestressing of reinforced concrete elements directly at the construction site is associated with considerable difficulties. It is distinguished by its specific specificity, since it requires very high-quality performance, under constant and strict control of the entire process. Accordingly, it becomes necessary to use highly trained personnel and special, non-standard equipment. Therefore, reinforced concrete prestressing is mainly used during the construction of very important facilities. One such example is the high-class hotel building currently under construction in Tbilisi. Its architectural and structural solution, when constructing a monolithic reinforced concrete frame, required the installation of a prestressed console for the construction of several subsequent floors.

The accumulation of β-amyloid (Aβ) oligomers is a critical hallmark for different neurodegenerative conditions, including Alzheimer's disease. The short peptide KLVFF, derived from the central hydrophobic domain of Aβ, binds to Aβ oligomers and interferes with Aβ aggregation. However, the underlying molecular mechanism of action of this peptide remains to be elucidated. This work addresses this question by studying the interaction between an Aβ hexamer model and randomly positioned KLVFF peptides (n = 1, 3, 6) from triplicate microsecond-scale molecular dynamics (MD) simulations. Our findings revealed that KLVFF peptides engage in highly dynamic interactions with the oligomer's lateral face and terminal monomers, preferentially targeting the hydrophobic regions of the CHD and SHD domains. We observed no evidence of KLVFF peptide aggregation or the formation of amyloid-like interactions at fibril ends, contradicting the previously postulated mechanism of action for KLVFF. Instead, we found that KLVFF binding at the oligomer ends induces conformational changes and the gradual detachment of terminal monomers from the fibril, suggesting an inhibitory mechanism based on the loss of structural integrity and the prevention of ordered Aβ addition at the fibril ends. Our computational findings were validated by circular dichroism and thioflavin T aggregation assays. The experiments confirmed that KLVFF reduces the formation of β-sheet secondary structures in Aβ solutions, with a concentration- and incubation-time-dependent effect and negligible self-aggregation when isolated. These results provide key insights for the rational design of novel Aβ aggregation inhibitors mimicking KLVFF as fibril-end destabilizers and inhibitors of oligomer elongation.