jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. GAYATRI | Muhammad Farid Surya | Karthik Rajendran | L. VASUNDRA
Source: International Journal of Applied Pharmaceutics (article, 2025-11-07)
Field: Chemistry — Analytical Chemistry

OPTIMIZATION AND VALIDATION OF ULTRA PERFORMANCE LIQUID CHROMATOGRAPHY COUPLED WITH TANDEM MASS SPECTROMETRY FOR QUANTIFICATION OF EFAVIRENZ IN HUMAN PLASMA Objective: This study presents the optimization and validation of a sensitive, rapid, and reliable ultra-performance liquid chromatography method for the quantification of efavirenz in human plasma, using efavirenz 13C6 as the internal standard. Method: The liquid-phase extraction technique was used to isolate the internal standard and the analyte from human plasma. The extracted samples were analyzed using chromatography on an Acentis® Express 90 Å C18 column (5 cm x 4.6 mm, 2.7µm), elution carried out using a mixture of ammonium acetate buffer (5 mmol) and acetonitrile as the mobile phase (70:30). The flow rate was maintained at 0.6 ml/min with an injection volume of 5 µl. The ionization mode was negative ion electrospray, with a source energy of 150 °C. Results: The linearity of the method was confirmed by a correlation coefficient of 0.9979, and the calibration range for efavirenz was found to be 50.00-5000 ng/ml. The precision and accuracy for both intra-day and inter-day measurements showed a %CV of less than 2.3% which is within the acceptable limit. The total run time was 3 min. The mean percentage recovery was 83.9 %. Conclusion: The developed method offers a significantly reduced run time, enhancing analytical throughput and efficiency compared to previously reported methods with longer durations. This makes it particularly suitable for high-throughput analysis in routine quality control or pharmacokinetic studies. Efavirenz ; Analyte ; Ammonium acetate ; Calibration curve ; Elution ; Correlation coefficient ; Analytical Chemistry (journal) ; Extraction (chemistry) ; Accuracy and precision ; Human plasma Analytical Methods in Pharmaceuticals ; Hormonal and reproductive studies ; Antibiotics Pharmacokinetics and Efficacy
Authors: Serguei P. Murzin | Heinz Palkowski
Source: Processes (article, 2025-08-29)
Field: Materials Science — General Materials Science

Laser Welding of Metal–Polymer–Metal Composites: Enhancing Energy Control This study investigates two-sided pulsed-periodic laser welding of three-layer metal–polymer–metal (MPM) composite sheets composed of galvanized dual-phase steel (DPK 30/50+ZE) as outer layers and a polypropylene–polyethylene (PP–PE) core. Welding was performed using a Rofin StarWeld Performance pulsed Nd:YAG laser with controlled parameters: pulse energy (30–32 J), duration (6–8 ms), and frequency (up to 1 Hz). High-quality welds were achieved with penetration depths reaching 70% of the outer metal layer thickness and minimal defects. Microscopic analysis revealed distinct fusion and heat-affected zones (HAZ) with no evidence of cracks or porosity, indicating stable thermal conditions. Mechanical testing showed that the welded joints attained a tensile strength of approximately 470 MPa, about 80% of the ultimate tensile strength of the base metal, with an average elongation of 0.6 mm. These results confirm the structural integrity of the joints. The observed weld morphology and microstructural features suggest that thermal conditions during welding significantly affect joint quality and HAZ formation. The study demonstrates that strong, defect-free joints can be produced using basic beam-shaping optics and outlines a pathway for further improvement through the integration of diffractive optical elements (DOEs) to enhance spatial-energy control in multilayer structures. Materials science ; Composite material ; Metal ; Welding ; Laser ; Laser beam welding ; Metallurgy ; Optics Material Properties and Applications ; Surface Treatment and Coatings ; Engineering Technology and Methodologies
Authors: Zsuzsanna Szalai | Boldizsár Tóth | Csaba Horváth | Marcell Bohus | Angéla Takács | László Kőhidai | Ágnes Gömöry | László Drahos | György Keglevich
Source: Asian Journal of Organic Chemistry (article, 2025-08-13)
Field: Chemistry — Organic Chemistry

The Synthesis of Nonsymmetric α‐hydroxy‐ethylidenebisphosphonic Derivatives by the Pudovik Reaction, Their Reactions, and Cytotoxic Activity Abstract Nonsymmetric α‐hydroxy‐ethylidenebisphosphonic (HEBP) derivatives were synthesized by the Pudovik reaction of dialkyl α‐oxo‐ethylphosphonates (DAOEPs) and P‐reagents, such as dialkyl phosphites, alkyl phenyl‐ H ‐phosphinates (APHPs) and diarylphosphine oxides to make available a new family of compounds with two different P‐functions. Performing the addition of APHPs to DAOEPs in the presence of 40% of the diethylamine catalyst, the primary adducts rearranged to the mixture of the corresponding phosphonoyl‐phosphonate and phosphoryl‐phosphinate. Acylation of the HEBPs led to the formation of the respective acylated derivatives. A part of the new P‐compounds was subjected to cytotoxic screening on myeloma and metastatic cell lines. Among these, two derivatives, dibutyl 1‐(butyl‐phenylphosphinoyl)‐1‐hydroxy‐ethylphosphonate 4a and tetrabutyl α‐acetyloxy‐ethylidenebisphosphonate 8c , demonstrated the strongest antiproliferative effects on the A2058 (metastatic melanoma) and U266 (multiple myeloma) cell lines, highlighting their potential as promising candidates for further therapeutic development. The bisphosphonic derivatives 4a and 8c reduced the viability of U266 cells by 94% and 91%, respectively Chemistry ; Cytotoxic T cell ; Combinatorial chemistry ; Stereochemistry ; In vitro ; Biochemistry Organophosphorus compounds synthesis ; Phosphorus compounds and reactions ; Synthesis and Reactivity of Sulfur-Containing Compounds
Authors: Qingyan Hou | Pan Pang | Yifan Zhang | Xu Zhang | Bin Liao | Lin Chen | Xiaoyue Jin
Source: Coatings (article, 2025-02-18)
Field: Materials Science — Materials Chemistry

Thick Tetrahedral Amorphous Carbon Films Deposited by Filtered Cathodic Vacuum Arc High-quality diamond-like carbon (DLC) films are renowned for their exceptional hardness, low friction coefficient, and superior chemical stability. These properties make DLC films exceptionally suitable for protective coatings in optical, mechanical, aerospace, and military applications. Thick DLC films with outstanding mechanical properties were deposited on DC53 die steel using a mixed energy carbon plasma generated by a filtered cathodic vacuum arc (FCVA) device. The structural, mechanical, tribological, and optical properties of the films were tested by Raman, surface morphology instrument, Vickers Indenter, tribometer, and UV-VIS spectrophotometry. The results indicated that 14 µm tetrahedral amorphous carbon (ta-C) films with a good combination with DC53 die steel substrate were obtained. The hardness was 9415 HV, which is close to that of diamond films. The fracture toughness was 4 MPa·m1/2. The friction coefficient was 0.0898, and the optical band gap was 3.12 eV. Vacuum arc ; Cathodic protection ; Amorphous carbon ; Tetrahedron ; Materials science ; Cathodic arc deposition ; Arc (geometry) ; Carbon fibers ; Amorphous solid ; Carbon film ; Metallurgy ; Chemical engineering ; Composite material ; Nanotechnology ; Thin film ; Chemistry ; Crystallography ; Electrode ; Electrical engineering ; Cathode ; Engineering ; Mechanical engineering ; Electrochemistry ; Physical chemistry Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Tribology and Wear Analysis
Authors: Adnan Akman | Yohan Douest | Jaqueline Gehlmann | Avinash Hariharan | Christian Haase | Ana-Maria Trunfio Sfarghiu | Nicolas Courtois | Benoît Ter-Ovanessian | Stefan Pilz | Martina Zimmermann | A. Gebert
Source: Materials Today Communications (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Influence of isothermal post-treatment on tribocorrosion behaviour of laser powder bed fusion-processed β-type Ti-Nb alloy Ti-Nb alloys are well-regarded implant materials thanks to their high corrosion resistance and good biocompatibility. Nonetheless, their cast and solution-treated forms suffer from limited mechanical strength. LPBF-processed Ti-Nb alloys hold significant potential for customized implants. Applying post-heat treatments, particularly isothermal age-hardening, can strengthen these alloys and improve their resistance to the biomechanical loads encountered in service. However, load-bearing implants are prone to tribocorrosion due to the relative motion between implant components or between the implant and surrounding tissue in body fluids. This study investigates the mechanical, corrosion, and tribocorrosion properties of post-treated LPBF-produced β-type Ti-42Nb alloys, and compares their performance with both as-built LPBF Ti-42Nb and conventional Ti-6Al-4V ELI. Results show that isothermal heat treatment is effective in increasing the mechanical properties by introducing ω iso precipitates for Ti-42Nb (LPBF-300 °C 30 h) and α iso ’’ precipitates for Ti-42Nb (LPBF-450 °C 30 h) to the single β-phase microstructure. Tribocorrosion behavior was investigated under open circuit potential (OCP) and anodic potentiostatic polarization conditions (0.6 V vs. Ag|AgCl) in phosphate-buffered saline (PBS) using a reciprocating pin-on-disk tribometer. The formation of precipitates does not adversely affect the passive film, indicating that its stability is maintained by the strong passivating nature of Ti-Nb alloys. However, the tribocorrosion resistance declines following isothermal heat treatment, likely due to the rapid detachment of hard and brittle precipitates, leading to increased material loss. Nevertheless, controlling the distribution of precipitates in LPBF-fabricated Ti-42Nb alloys may enhance their performance for implant use. Tribocorrosion ; Isothermal process ; Corrosion ; Alloy ; Anode ; Reciprocating motion ; Brittleness Titanium Alloys Microstructure and Properties ; Orthopaedic implants and arthroplasty ; Additive Manufacturing Materials and Processes
Authors: Daisy Rabbitt | Peter O’Kelly | Victor M. Villapún | Luke N. Carter | Alexander J. Knowles | Sophie C. Cox
Source: Advanced Engineering Materials (article, 2025-07-12)
Field: Materials Science — Materials Chemistry

Antimicrobial Titanium–Copper Alloys: The Role of Microstructure in Arc‐Melted Compositions Copper‐containing alloys have attracted global attention in response to rising rates of orthopedic implant infections and antimicrobial resistance. Two theories have emerged for the antimicrobial mechanisms of titanium–copper alloys: ion release and contact sterilization. While previous studies have focused on the overall effect of intermetallic Ti 2 Cu phases, this research digs deeper, unpicking the influence of precipitate size and morphology. Herein, heat treatment (950 °C and 760/820 °C) of cast Ti‐11.5Cu and Ti‐33Cu (wt%) alloys may be used as a tool to tune antimicrobial potency through microstructural refinement. Specifically, it is shown that nanoscale precipitates (≈30 nm) of Ti 2 Cu exhibit limited in vitro efficacy against Staphylococcus aureus . While larger (≈5 μm), rounded precipitates exhibit superior action due to increased surface contact. Contrary to the literature, this study shows no detectable Cu 2+ ion release in 0.9% NaCl over 7 days, measured by inductively coupled plasma optical emission spectroscopy, suggesting that under these manufacturing conditions, the antimicrobial mechanism is solely contact dependent. In vitro studies indicate that while Ti 2 Cu phases contribute to antimicrobial properties, a balance in Cu content and precipitate size is critical for both bacterial and native bone cell cytotoxicity. Overall, this study demonstrates a significant link between phase size, morphology, and desirable antimicrobial properties of exploratory cast Ti–Cu alloys. Materials science ; Metallurgy ; Microstructure ; Copper ; Titanium ; Titanium alloy ; Micro arc oxidation ; Alloy Titanium Alloys Microstructure and Properties ; Advanced materials and composites ; Bone Tissue Engineering Materials
Authors: Tamara Nagel | Kevin Gerein | Frank Hauke | Andreas Hirsch
Source: Advanced Science (article, 2025-08-30)
Field: Materials Science — Materials Chemistry

Laser‐Induced Covalent Defunctionalization of Graphene — Precise Patterning and Site‐Selective Removal of Functional Groups In this study, for the first time, site-selective defunctionalization concepts for structuring and reusing covalently patterned monolayer graphene are reported. Using a laser-activated precursor deposition approach with dibenzoyl peroxide (DBPO), phenyl moieties are covalently grafted onto graphene with high spatial precision. Temperature-dependent Raman spectroscopy reveals that functionalization is fully reversible, with lattice-scale defunctionalization occurring at 225 °C, independent of the initial functionalization degree. By applying high-power laser irradiation (λ<sub>exc</sub> <sub>.</sub> = 532 nm) the covalent addends can be selectively removed with high local control, as confirmed by Raman mapping and Kelvin probe force microscopy (KPFM). This photothermal process enables a lateral defunctionalization resolution of ≈0.5 µm. Importantly, it is demonstrated that "erased" regions can be successfully refunctionalized using a second laser "writing" sequence, achieving highly reproducible functionalization levels. The ability to iteratively "write," "erase," and "rewrite" covalent functionalities with a precise control of the grafting pattern establishes graphene as a promising platform for chemically tunable, high-resolution 2D data storage. Covalent bond ; Graphene ; Nanotechnology ; Materials science ; Chemistry ; Organic chemistry Graphene research and applications ; Laser-Ablation Synthesis of Nanoparticles ; Graphene and Nanomaterials Applications
Authors: Johannes G. Volpini | Daniel Bichler | Christiane Stoll | Markus Seibald | Thorsten Schröder | Frauke Philipp | Gina M. Achrainer | Johanna Strube‐Knyrim | Mark Vorsthove | Simon W. Dallmeir | Gudrun T. Plundrich | Christian Koch | Hubert Huppertz
Source: Zeitschrift für Naturforschung B (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Edge-sharing T2 supertetrahedra in Li <sub>11.2(1)</sub> Ba <sub>2</sub> Al <sub>3.6(1)</sub> O <sub>13</sub> , Li <sub>10.0(1)</sub> Ba <sub>2</sub> Al <sub>4.0(1)</sub> O <sub>13</sub> , and Li <sub>7.9(1)</sub> Ba <sub>2</sub> Al <sub>4.7(1)</sub> O <sub>13</sub> – syntheses, crystal structures, luminescence of Eu(II)-activated materials Abstract The structurally related compounds with the empirical formulæ Li 11.2(1) Ba 2 Al 3.6(1) O 13 ( 1 ), Li 10.0(1) Ba 2 Al 4.0(1) O 13 ( 2 ), and Li 7.9(1) Ba 2 Al 4.7(1) O 13 ( 3 ) have been synthesized by conventional solid-state synthesis. The crystal structures were solved and refined in the trigonal space group P 3‾ m 1 (no. 164) with the chemical compositions derived from single-crystal X-ray diffraction data. The lattice parameters have been refined to a = 6.0399(1) Å, c = 10.1264(4) Å, V = 319.92(2) Å 3 for 1 , a = 6.0505(2) Å, c = 10.1272(4) Å, V = 321.07(2) Å 3 for 2 , and a = 6.0436(1) Å, c = 10.1762(3) Å, V = 321.89(2) Å 3 for 3 . A common structure with a three-dimensional tetrahedron substructure is constructed from (Li/Al)O 4 and AlO 4 tetrahedra, coined by edge-sharing T2 supertetrahedra and sechser -rings. Upon blue-light excitation ( λ exc = 448 nm), broad-band emissions are observed for the Eu 2+ -activated compounds with a peak wavelength of λ em ∼ 563 nm and a full width at half maximum of FWHM ∼ 141 nm (0.56 eV, 4,534 cm −1 ) for 1 , λ em ∼ 526 nm with a FWHM ∼ 98 nm (0.45 eV, 3,637 cm −1 ) for 2 , and λ em ∼ 549 nm with a FWHM ∼ 151 nm (0.63 eV, 5,052 cm −1 ) for 3 . Full width at half maximum ; Substructure ; Crystal structure ; Diffraction ; Excitation ; Solid solution ; X-ray crystallography ; Tetrahedron Luminescence Properties of Advanced Materials ; Solid-state spectroscopy and crystallography ; Crystal Structures and Properties
Authors: Jonathan Zweigle | Michael P. Schlüsener | Joana Flottmann | Tobias Bader | Nanna Hjort Vidkjær | Ulla E. Bollmann | Jan H. Christensen | Selina Tisler
Source: Analytical Chemistry (article, 2025-11-06)
Field: Chemistry — Spectroscopy

Not One Method to Rule Them All: A Comparative Study of Chromatographic Platforms (RP-LC-, HILIC-, SFC-, and IC-HRMS) for Water Analysis Reversed-phase liquid chromatography coupled to high-resolution mass spectrometry (RP-LC-HRMS) is the standard for nontarget screening (NTS) of environmental samples but lacks retention of highly polar contaminants. We compared 12 chromatographic methods across four platforms, RP-LC, anion chromatography (IC), supercritical fluid chromatography (SFC), and hydrophilic interaction chromatography (HILIC), using 127 environmentally relevant compounds (log<i>D</i><sub>pH7.4</sub> -5.6 to 6.6). Compounds were analyzed in solvent and for a polar subset, in groundwater enriched by vacuum evaporation. Data were collected across four laboratories using 5 RP-LC-, 3 HILIC-, 2 SFC-, and 2 IC-HRMS setups. Feature detection with standard tools yielded more false negatives for SFC and IC. To enable a fair and method-agnostic comparison, an extracted ion chromatogram (EIC)-based workflow was used. Of the 127 compounds, 125 were detected by at least one platform. For log<i>D</i><sub>pH7.4</sub> > 0, RP-LC covered ∼90%, followed by SFC (∼70%), while IC and HILIC each covered <30%. For very polar compounds (log<i>D</i><sub>pH7.4</sub> < 0), coverage dropped across all platforms. SFC and HILIC detected up to 60% of polar analytes; IC performed better in negative ionization mode, consistent with anion-exchange separation. Detection frequency declined with polarity, reflecting analytical limitations. Combining RP-LC with either SFC or HILIC increased coverage to 94%. In spiked groundwater, coverage was lower (73%) due to matrix effects and losses during vacuum enrichment. Peak widths were narrowest for SFC (∼2.5 s) and RP-LC (∼4 s) and broadest for HILIC (∼7 s) and IC (∼17 s). Retention times showed limited cross-platform correlation while ionization efficiency was consistent, except for SFC. As no single method provided full coverage, combining RP-LC with one complementary platform (SFC, HILIC, or IC) is required to extend chemical space in environmental NTS. Hydrophilic interaction chromatography ; Polar ; Supercritical fluid chromatography ; Mass spectrometry ; Analytical Chemistry (journal) ; Chemical polarity ; Solvent ; Matrix (chemical analysis) ; Ionization Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Yingying Fang | Liping Wen | Mengna Li | Shouqin Tian | Xiujian Zhao | Baoshun Liu
Source: Journal of the American Ceramic Society (article, 2025-05-31)
Field: Materials Science — Polymers and Plastics

Single‐crystalline domain Ta‐doped VO <sub>2</sub> films and the application in the excellent thermochromic film assembly Abstract It still remains a challenge to prepare a room‐temperature responsive VO 2 ‐based thermochromic film assembly that could balance high visible light transmittance ( T lum ) and solar light modulation efficiency (Δ T sol ). In the current research, Ta‐doped VO 2 films, composed of large single‐crystalline domains, were prepared through magnetron sputtering and postvacuum annealing; their structural, electrical, and optical properties were deeply analyzed. The doped films showed distinct semiconductor‐to‐metal transition (SMT) behaviors, and it was seen that the resistance change across the SMT was still near 100 times when the SMT temperature ( T c ) was decreased to ∼35°C. The analysis indicated that the Ta dopants formed shallow donors 0.1–0.14 eV below the conduction band for semiconductor phase. The n and k were obtained from the regressive analysis of the optical spectra, which were further used to obtained absorption coefficients and gap energies, based on which the electronic structure was discussed. Under the guidance of optical designs, a four‐layer SiO 2 /TiO 2 /Ta‐VO 2 /TiO 2 /substrate was fabricated; this obtained the average T lum of ∼53% and the Δ T sol of ∼14%, while the T c was reduced to ∼35°C. A remarkable balance between the high T lum and high Δ T sol was achieved for the multilayer film assemblies, which can be increased by further tuned the layer thicknesses and VO 2 structures. Materials science ; Doping ; Thermochromism ; Dopant ; Semiconductor ; Band gap ; Annealing (glass) ; Sputter deposition ; Thin film ; Transmittance ; Sputtering ; Optoelectronics ; Nanotechnology ; Composite material ; Condensed matter physics Transition Metal Oxide Nanomaterials ; Ga2O3 and related materials ; TiO2 Photocatalysis and Solar Cells
Authors: Alexey Kuznetsov | Maria A. Anikina | Adilet N. Toksumakov | A. N. Abramov | V. V. Dremov | E. S. Zavyalova | Valeriy M. Kondratev | V. V. Fedorov | Ivan S. Mukhin | Vasily Kravtsov | Kostya S. Novoselov | Aleksey V. Arsenin | Valentyn S. Volkov | Davit Ghazaryan | Alexey D. Bolshakov
Source: Small Structures (article, 2025-02-11)
Field: Materials Science — Materials Chemistry

In‐Plane Directional MoS<sub>2</sub> Emitter Employing Dielectric Nanowire Cavity Two‐dimensional transition metal dichalcogenides (TMDC) exhibit exceptional optical properties, such as strong light‐matter interaction and robust light emission. Nonetheless, their integration into conventional silicon‐based nanophotonic devices, which allow high emission efficiency is still challenging. Herein, a hybrid nanophotonic structure based on monolayer MoS 2 and GaP nanowire for the enhancement of the emission and its directional outcoupling through the nanowire is presented. Furthermore, the resonant optical action of the nanowire, which leads to spectral modulation of the MoS 2 photoluminescence with a remarkable Q factor exceeding 350 is investigated. The work showcases the achievement of directional in‐plane outcoupling of the 2D TMDC's photoluminescence and its remote optical excitation. These results pave the way to the development of nanoscale laser sources and on‐chip light routing for basic nanophotonic circuitry based on 2D materials. Nanowire ; Common emitter ; Optoelectronics ; Materials science ; Dielectric ; Plane (geometry) ; Nanotechnology ; Geometry 2D Materials and Applications ; MXene and MAX Phase Materials ; Plasmonic and Surface Plasmon Research