jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bogdan Popescu | Cristina Bartha | Monica Enculescu | Felicia Ţolea | Mihai Alexandru Grigoroscuta | M. Ţolea | P. Badica | Mihaela Sofronie
Source: Smart Materials and Structures (article, 2025-04-28)
Field: Materials Science — Materials Chemistry

Martensitic transformation dynamics and mechanical properties investigation in spark plasma sintered Ni–Mn–Ga shape memory alloys Abstract The Ni 49+ x Mn 32−2 x Ga 19+ x ( x = 0; 2) Heusler ferromagnetic shape memory alloys were prepared using spark plasma sintering using raw flake-type powders obtained by soft grinding melt-spun ribbons. Samples were characterized using x-ray diffraction, electron microscopy, thermal analysis, and bending tests. Although the properties of ribbons and corresponding powders show similar properties’ tendencies, they are opposite in the bulk sintered alloys when compared with precursor powders. Namely, Ni 49 Mn 32 Ga 19 bulk shows a higher enthalpy (5.8 J g −1 ), an increased martensitic transformation (MT) temperature (by 9 K), and a reduced hysteresis span (5 K). Conversely, for the Ni 51 Mn 28 Ga 21 sintered sample, a lower enthalpy (2 J g −1 ), a significant decrease (by 40 K) in the MT starting temperature, and a broadening of the hysteresis range (26 K) were observed. This difference is analyzed versus specific features of the microstructure. Moreover, the activation energy and the pre-exponential factor of the MT, extracted through kinetic analysis within two non-isothermal models, Kissinger and Friedman, complement and sustain these findings. Fractography details of the sintered samples are discussed in relation to the stress–strain curves from the bending tests. The Ni 49 Mn 32 Ga 19 bulk sample exhibits a higher bending strength (260 MPa) and a lower strain (0.55%) than the Ni 51 Mn 28 Ga 21 sample (177 MPa and 0.61%). The observed dependence of functional characteristics on preparation enables the possibility of property control required for various applications and suggests that the proposed route is promising in this regard for further investigations. Shape-memory alloy ; Spark plasma sintering ; Materials science ; Diffusionless transformation ; Plasma ; Transformation (genetics) ; SPARK (programming language) ; Metallurgy ; Martensite ; Composite material ; Microstructure ; Computer science ; Chemistry Shape Memory Alloy Transformations
Authors: Elisa Pandelani Munzhelele | Wasiu Babatunde Ayinde | Wilson M. Gitari | Rabelani Mudzielwana
Source: Frontiers in Environmental Science (article, 2025-06-13)
Field: Chemistry — Analytical Chemistry

Optimization of solid phase extraction for simultaneous quantification of efavirenz and levonorgestrel in wastewater using HPLC This study aims to optimize the SPE parameters for purification and preconcentration of EFV and LVG to enable optimum detection and quantification by LC-20 Prominence High-Performance Liquid Chromatography (HPLC) system. The gradient elution method was used to profile and quantify efavirenz (EFA) and levonorgestrel (LVG). The optimized parameters were solution pH, solvent type and concentration, and elution volume. The 60 mg/3 mL Hydrophilic-lipophilic balance (HLB) was used to extract the target pharmaceutical contaminants. The percentage recoveries of EFA and LVG ranged from 67% to 83% and 70% to 94.61%, respectively at an optimal pH of 2, solvent concentration and type 100% Methanol and an elution volume of 4 mL using HLB cartridges. The method’s accuracy was validated by obtaining a correlation coefficient (R 2 ) &amp;gt; 0.98 from the respective calibration curves of the target contaminants. The limit of detection (LOD) and limit of quantification (LOQ) for efavirenz were 0.705 µg/L and 0.14 µg/L, respectively, and for levonorgestrel, they were 0.061 µg/L and 0.199 µg/L. The optimized SPE method was used to extract wastewater samples, and the yield results showed that the method could be applied for the simultaneous detection of efavirenz and levonorgestrel, demonstrating its potential applications in environmental research. The concentration of EFA ranged from 0.36 to 8.10 µg/L in influent samples and 2.88 to 8.11 µg/L in effluent samples. Conversely, the concentration of levonorgestrel ranged from 2.64 to 32.31 µg/L in influent samples and 2.32 to 12.35 µg/L in effluent samples. The obtained results were validated by analyzing these samples using ultra-high-performance liquid chromatography. Based on the results, the optimized Solid Phase Extraction (SPE) method can be used to pre-concentrate EFA and LVG in wastewater samples, inspiring future research. Levonorgestrel ; Solid phase extraction ; Chromatography ; Efavirenz ; Wastewater ; Extraction (chemistry) ; High-performance liquid chromatography ; Chemistry ; Phase (matter) ; Environmental science ; Virology ; Medicine ; Population ; Environmental engineering ; Research methodology ; Human immunodeficiency virus (HIV) Analytical Methods in Pharmaceuticals ; Pharmacological Effects and Assays ; Antibiotics Pharmacokinetics and Efficacy
Authors: Louis Schmidt | Ulrike Garscha
Source: Analytical and Bioanalytical Chemistry (article, 2025-02-01)
Field: Chemistry — Spectroscopy

Species-specific optimization of oxylipin ionization in LC–MS: a design of experiments approach to improve sensitivity Oxylipins are diverse bioactive signaling molecules, which occur in very low concentrations in complex matrices, posing challenges in achieving consistent and sensitive analysis. UHPLC-MS/MS is the preferred technique to separate and quantify these molecules, often optimized using a time-consuming trial-and-error approach. In this study, we applied the design of experiments (DoE) approach to systematically investigate the ionization properties of multiple oxylipin species. Fractional factorial and central composite designs were employed to detect relevant instrument parameters and optimize signal intensity in ESI-MS/MS analysis. Response surface modeling revealed distinct ionization and fragmentation behaviors between polar and apolar oxylipins, driven by their responses to interface temperature and collision-induced dissociation (CID) gas pressure. Particularly, prostaglandins and lipoxins benefit from higher CID gas pressure and lower temperatures compared to the lipophilic HODEs and HETEs to achieve optimal intensity in multiple reaction monitoring analysis. While global source parameters were optimized, analyte-specific entrance/exit potentials and collision energies required individual adjustments. The final method was applied to analyze seven oxylipin classes including leukotrienes, prostaglandins, lipoxins, resolvins, HETEs, HODE<sub>S</sub>, and HoTrEs. Although improvements in lower limits of quantification were modest (< 1 pg on-column), signal-to-noise ratios increased two-fold for lipoxins and resolvins and three- to four-fold for leukotrienes and HETEs, enhancing detection at trace levels. This DoE-guided strategy provides a powerful tool to improve UHPLC-MS/MS analysis of oxylipins across various instrument vendors, guiding the way towards inter-laboratory comparability. Oxylipin ; Sensitivity (control systems) ; Biochemical engineering ; Chemistry ; Chromatography ; Analytical Chemistry (journal) ; Engineering ; Organic chemistry ; Electronic engineering Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Amira Lekouaghet | Marta Sánchez‐Díez | José Pérez‐Rigueiro | Francisco J. Rojo | Carmen Ramírez‐Castillejo | Yolanda Ruiz‐León | Fivos Panetsos | Gustavo V. Guinea | Daniel González‐Nieto
Source: Regenerative Biomaterials (article, 2025-12-09)
Field: Materials Science — Biomaterials

Stabilization of CXCL12 (SDF-1α) via silk fibroin films enhances stem cell migration/retention and functional recovery after stroke Brain pathologies such as ischemic stroke or traumatic brain injury (TBI) are among the most impactful diseases worldwide. In ischemic stroke, we currently lack truly effective treatments capable of delaying infarct progression, limiting lesion size or stimulating endogenous brain repair mechanisms to promote neurovascular remodeling and functional recovery. Two main barriers continue to limit the clinical translation of therapeutic molecules: the highly restrictive nature of the blood-brain barrier and that many bioactive molecules exhibit low stability at the target site, with half-lives shorter than the therapeutic window. In this study, we developed tunable silk fibroin (SF) films of variable concentration, fabricated via water annealing, that effectively preserve the functional activity of the chemokine CXCL12 (SDF-1α). The 2% SF formulation provided sustained release of SDF-1α for at least 7 days, promoting the <i>in vitro</i> migration of mesenchymal stem cells (MSCs) and low-density bone marrow mononuclear cells (LDBM), the latter containing hematopoietic stem cells. When implanted on the cortical surface, the SDF-1α-SF films successfully stimulated the guided migration of exogenously administered MSCs and LDBM from subcortical regions into the cerebral cortex. Furthermore, co-implantation of SDF-1α-SF films with MSCs or LDBM enhanced cell retention at the cortical site, effectively minimizing off-target dispersion. In a photothrombotic model of cortical ischemia, allowing precise control of lesion location and size, SDF-1α-SF films significantly reduced lesion volume and preserved neuronal function in the somatosensory cortex, as assessed by electrophysiology. Our findings provide proof of concept for using chemokine-releasing biomaterials to actively modulate stem cell migration and retention within the brain, offering strong potential for neuroprotection and tissue remodeling in areas at risk or already affected by damage. Fibroin ; Mesenchymal stem cell ; Stem cell ; Lesion ; Neural stem cell ; Stroke (engine) ; Bone marrow ; Hematopoietic stem cell ; Limiting ; Stroke recovery Silk-based biomaterials and applications ; Mesenchymal stem cell research ; Neurogenesis and neuroplasticity mechanisms
Authors: William Scott | Esther Ivorra-Molla | Dipayan Akhuli | Teresa Massam-Wu | Pawel K Lysyganicz | Rylie Walsh | Matthew Parent | Jonathan Cook | Lijiang Song | Abhishek Kumar | Falk Schneider | Masanori Mishima | Allister Crow | Mohan K. Balasubramanian
Source: Journal of Biological Chemistry (article, 2025-10-17)
Field: Materials Science — Materials Chemistry

StayRose: A photostable StayGold derivative redshifted by genetic code expansion Photobleaching of fluorescent proteins often limits the acquisition of high-quality images in microscopy. StayGold, a novel dimeric GFP recently monomerized through sequence engineering, addresses this challenge with its high photostability. There is now a focus on producing different colored StayGold derivatives to facilitate concurrent tagging of multiple targets. The unnatural amino acid 3-aminotyrosine has previously been shown to redshift superfolder GFP upon incorporation into its chromophore via genetic code expansion. Here, we apply the same strategy to redshift StayGold through substitution of tyrosine-58 with 3-aminotyrosine. The resultant red fluorescent protein, StayRose, shows an excitation wavelength maximum of 530 nm and an emission wavelength maximum of 588 nm. Importantly, the monomeric mStayRose retains the favorable photostability in vivo in Escherichia coli and zebrafish embryos. A high-resolution crystal structure of StayRose confirms the modified structure of the amino chromophore within an unperturbed 3D fold. Although reliant on genetic code expansion, StayRose provides an important step toward developing redshifted StayGold derivatives. Photobleaching ; Chromophore ; Green fluorescent protein ; Fluorescence ; Redshift ; Genetic code ; Amino acid ; Dimer ; Capsid ; Excitation Photochromic and Fluorescence Chemistry ; Light effects on plants ; Photoreceptor and optogenetics research
Authors: Nurul Nadia Mohammad | Muhamad Shahir Ashraf Zulkifli | Mohd Hezri Fazalul Rahiman | Najidah Hambali
Source: Journal of Electrical & Electronic Systems Research (article, 2025-04-30)
Field: Chemistry — Organic Chemistry

Reformulated Tangent Method Application in PID Tuning for Controllability of Agarwood Hydro Distillation Pot This study evaluates the effectiveness of transfer function-based control strategies for the Agarwood hydro distillation process.To stimulate the nonlinearity of the system dynamics, pseudo random binary signal (PRBS) and multi-sine (M-Sine) signals were used as perturbation input signals.Using data gathered from the distillation pot, the System Identification tool in Matlab was used to determine the transfer function.The easiest open-loop test that has been executed on a real plant is the Reformulated Tangent Method (RTM).The Proportional-Integral-Derivative (PID) tuning rules developed by Ziegler Nichols (ZN), Cohen Coon (CC), and Takahashi (Taka) were employed in this work.Analysis of the relative performances of PID-ZN, PID-CC, and PID-Taka was done based on transient reactions including settling time, rising time, and percentage of overshoot.To adjust better result, the value of PID gains was changed using the fine-tuning method.The results of the investigation showed that, in comparison to other tuning rules, the CC tuning strategy generated superior results for PRBS input in terms of faster rising time and settling time as well as a smaller percentage of overshoot. Agarwood ; Controllability ; PID controller ; Control theory (sociology) ; Mathematics ; Tangent ; Control engineering ; Computer science ; Engineering ; Applied mathematics ; Control (management) ; Artificial intelligence ; Temperature control ; Medicine ; Geometry Wood and Agarwood Research ; Plant biochemistry and biosynthesis
Authors: Florian Bogdain | Oliver Kuehn
Source: ChemRxiv (preprint, 2025-01-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On the Performance of the Bethe-Salpeter Equation for Electronic Excitations in First-Row Transition Metal Complexes The performance of the BSE@GW approach has been systematically tested on a series of first-row transition metal complexes. Special attention was paid to the in- terplay between metal-centered (MC) and charge transfer (CT) transitions and their ordering in the excited singlet and triplet state manifolds. Here, the commonly used time-dependent density functional theory reaches its limits and in particular shows a strong dependence on the exchange-correlation functional. In contrast, the present BSE@GW UV-VIS spectra show a good agreement with experimental results as far as the absorption spectra and their assignment are concerned. This is achieved in- dependently of the exchange-correlation functional underlying the initial guess of the GW iteration. These conclusions are drawn on the basis of an investigation of a test set including nearly pure MC transitions in triazacyclononane with diﬀerent metal centers and mixed MC-CT transitions in Fe(II) complexes with diﬀerent numbers of N-heterocyclic carbene ligands. Furthermore, important aspects of the calculations such as the dependence on the ground state equilibrium geometry or the influence of the Tamm-Dancoﬀ approximation are highlighted. Bethe–Salpeter equation ; Transition metal ; Physics ; Condensed matter physics ; Transition (genetics) ; Mathematical physics ; Quantum mechanics ; Quantum electrodynamics ; Chemistry Magnetism in coordination complexes ; Spectroscopy and Quantum Chemical Studies ; Photochemistry and Electron Transfer Studies
Authors: Tianwen Wang | Song Song | Shiwen Bao | Yanfeng Gong | Yujue Wang | C. Wang | Wenzhong Ma | Nuo Liu | Kunyan Sui | Jun Gao | Xueli Liu
Source: Biomimetics (article, 2025-09-03)
Field: Materials Science — Surfaces, Coatings and Films

Photothermal Porous Material with Gradient Hydrophobicity for Fast and Highly Selective Oil/Water Separation and Crude Oil Recovery Oil spills and oily wastewater discharges have posed severe threats to the ecosystem and human health, yet efficient cleanup and recovery remain huge challenges. The absorption of crude oil is especially difficult due to its high viscosity. In this study, we propose a strategy for the fast and highly selective absorption of crude oil as well as other oils and organic solvents with variable viscosity by combining the desert beetle's back-inspired gradient hydrophobicity with the photothermal effect to enhance the absorption rate. The oil-absorbent material was prepared through the alkylsilane-based gradient chemical modification of MXene-polyurethane sponges. The hydrophobic gradient across the composite sponge offers an extra driving force for the selective oil wetting in the sponge. Owing to the synergistic effect between gradient wettability and photothermal heating, a faster absorption rate, in addition to the high separation rate, was achieved for a variety of oils, including thick crude oil, thin crude oil, and light diesel oil, compared to that without gradient wettability. The as-prepared material is robust with good repeatability for the oil absorption. The surface silane modification was also demonstrated to help prevent the oxidation of MXene, facilitating the long-term stability of the material. This study will enlighten the development of fast and highly selective liquid absorbents. Photothermal therapy ; Crude oil ; Porosity ; Porous medium ; Enhanced oil recovery ; Oil spill ; Materials science ; Separation (statistics) ; Light crude oil ; Chemical engineering ; Petroleum engineering ; Chromatography ; Chemistry ; Environmental science ; Nanotechnology ; Composite material ; Environmental engineering Surface Modification and Superhydrophobicity ; Fluid Dynamics Simulations and Interactions ; Fluid Dynamics and Heat Transfer
Authors: Xingsheng Yin | Shutong Chen | Guangcai Shen | Guangfu Zhang | Xiang‐Gao Meng | Shan Gao | Hui Yao | Xiangwei You | Yiqiang Li
Source: Frontiers in Sustainable Food Systems (article, 2025-07-24)
Field: Materials Science — Biomaterials

Chitosan oligosaccharide and Enteromorpha prolifera polysaccharides as additives affect the bacterial community and optimize the compost performance The yield of agricultural wastes is increasing year by year, and composting is a common and effective strategy. However, the influence of marine-derived carbohydrates such as chitosan oligosaccharide (COS) and Enteromorpha prolifera polysaccharides (EPP)—on composting efficiency and microbial dynamics remains poorly understood. Here, we conducted composting experiments using agricultural wastes (cow manure, rice husks, and tomato residues) as substrates, and systematically evaluated the effects of chitosan oligosaccharide (COS) and Enteromorpha prolifera polysaccharides (EPP) supplementation through physicochemical analysis and high-throughput sequencing. These additives not only advanced the thermophilic phase and facilitated compost maturation but also reshaped the composition of the bacterial community in compost piles. By providing suitable microenvironments, the carbohydrates-containing group increased the abundance of thermophilic bacteria such as Ureibacillus , Geobacillus , and Ammoniibacillus, facilitating the degradation and utilization of organic matter. During which, the organic matters loss rates of COS and EPP were 26.61 and 12.66% higher than CK, respectively. By increasing the abundance of Cellvibrio and Flavobacterium in the cooling phase, carbohydrates-containing additives are expected to promote the conversion of recalcitrant lignocellulosic fibers. Additionally, PICRUSt 2 predictions revealed that carbohydrates addition increased the gene abundance related to amino carbohydrates and nucleotide carbohydrates metabolism, fructose and mannose metabolism, galactose metabolism, and butanoate metabolism in the initial and thermophilic phases, thereby facilitating carbohydrate metabolism. In summary, the addition of carbohydrates-containing additives enhanced the maturity and fertility of compost products and exerted significant regulatory effects on the composition and function of the bacterial community during composting. Chitosan ; Polysaccharide ; Compost ; Food science ; Oligosaccharide ; Chemistry ; Affect (linguistics) ; Botany ; Biology ; Biochemistry ; Ecology ; Psychology ; Communication Nanocomposite Films for Food Packaging ; Plant Growth Enhancement Techniques ; Composting and Vermicomposting Techniques
Authors: Zachary J. L. Bare | CJ Sturgill | Manish Kumar | Iva Milisavljevic | Hans‐Conrad zur Loye | Scott T. Misture | Morgan Stefik | Christopher Sutton
Source: ArXiv.org (preprint, 2025-05-15)
Field: Materials Science — Biomaterials

Computational screening and experimental validation of promising Wadsley-Roth Niobates The growing demand for efficient, high-capacity energy storage systems has driven extensive research into advanced materials for lithium-ion batteries. Among the various candidates, Wadsley-Roth (WR) niobates have emerged as a promising class of materials for fast Li+ storage due to rapid ion diffusion within their ReO3-like blocks in combination with good electronic conductivity along the shear planes. Despite the remarkable features of WR phases, there are presently less than 30 known structures which limits identification of structure-property relationships for improved performance as well as the identification of phases with more earth-abundant elements. In this work, we have dramatically expanded the set of potentially (meta)stable compositions (with $Δ$ Hd &lt; 22 meV/atom) to 1301 (out of 3283) through high-throughput screening with density functional theory (DFT). This large space of compound was generated through single- and double-site substitution into 10 known WR-niobate prototypes using 48 elements across the periodic table. To confirm the structure predictions, we successfully synthesized and validated with X-ray diffraction a new material, MoWNb24O66. The measured lithium diffusivity in MoWNb24O66 has a peak value of 1.0x10-16 m2/s at 1.45 V vs. Li/Li+ and achieved 225 mAh/g at 5C. Thus a computationally predicted phase was realized experimentally with performance exceeding Nb16W5O55, a recent WR benchmark. Overall, the computational dataset of potentially stable novel compounds and with one realized that has competitive performance provide a valuable guide for experimentalists in discovering new durable battery materials. Identification (biology) ; Thermal diffusivity ; Battery (electricity) ; Diffusion ; Lithium (medication) ; Density functional theory ; Diffraction Calcium Carbonate Crystallization and Inhibition ; Vascular Malformations Diagnosis and Treatment