jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Albert Beardo | Prajit Rawte | Chia‐Nien Tsai | Mahmoud I. Hussein
Source: Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Entropic signature of resonant thermal transport: ordered form of heat conduction Thermal transport in crystals is influenced by chemistry, boundaries, and nanostructure. The anharmonic phonon band structure extracted from molecular dynamics simulations provides an illuminating view of both the type and extent of prevalence of wavelike mechanisms underlying the transport, yet falls short of elucidating the nature of thermal evolution for different phonon regimes. Here, we present an analysis framework for the characterization of the entropic signature of the mechanisms induced by boundaries and nanostructure, using both equilibrium and non-equilibrium atomistic simulations. Specifically, we examine the effects of phonon confinement, Bragg scattering, and local resonances on the configurational phase space in room-temperature nanostructured silicon, and quantify how each modifies the rate of entropy production and thermal relaxation. We reveal that the presence of phonon local resonances densely spanning the full spectrum enables a highly ordered regime of heat conduction to be approached, where irreversible evolution and entropy maximization are severely hindered by extensive mode hybridizations caused by the resonances. This unique regime of transport paves the way for ultra-precise phonon control for a wide range of applications in condensed matter physics. Thermal conduction ; Signature (topology) ; Thermal ; Materials science ; Thermodynamics ; Physics ; Condensed matter physics ; Mathematics ; Geometry Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermodynamics and Statistical Mechanics
Authors: H. A. Oyadiran
Source: Journal of applied science and environmental management (article, 2025-12-26)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Antimicrobial Properties of Compounds Formed by Reactions of 4-Fluorophenyl Hydrazine Hydro Chloride with Zirconium (IV) Nitrate, Cobalt (III) Nitrate and Nickel (II) Chloride Salts The objective of this paper was to investigate the synthesis, characterization and antimicrobial properties of compounds formed by reactions of 4–fluorophenyl hydrazine hydro chloride with zirconium (iv) nitrate, cobalt iii nitrate and nickel (ii) chloride salt using appropriate techniques. Thereafter the product obtained has been characterized by the elemental analysis using infrared (IR), ultraviolet (UV) and HNMR. The UV spectrum of the products shows absorption bands at 218 and 270nm, with the chloroform as a dissolving solvent. The IR absorption frequencies at 1580, 1475 and 1430 cm-1 show a significant reaction. These bands correspond to (C = C) and (C - H) of the aromatic benzene ring. The HNMR spectrum of the product contains (1.3) triplet and (1.8) singlet. The results show that all complexes have inhibitory activities on Staphylococcus aureus, Proteus mirabilis and Salmonella paratyphi. Comparatively, it was observed that cobalt complex is more active than zinconium complex which in turn more active than nickel complex. However, all these complex compounds have antimicrobial effects on the said bacteria. Cobalt ; Nickel ; Chloride ; Hydrazine (antidepressant) ; Infrared spectroscopy ; Chloroform ; Benzene ; Elemental analysis ; Absorption spectroscopy Inorganic and Organometallic Chemistry ; Synthesis of Tetrazole Derivatives ; Metal complexes synthesis and properties
Authors: Kukhyun Jo | Hyun Hwi Lee | Sung Hyun Kwon | Hyo Jung Kim
Source: Polymers (article, 2025-08-31)
Field: Materials Science — Biomaterials

In Situ Observation of γ-to-α Structural Transformation in Bio-Based Nylon 5,6 Fibers via X-Ray Diffraction and DFT Analysis This study investigates the structural transformation from the γ-phase into the α-phase in bio-based nylon 5,6 fibers during in situ uniaxial stretching, using X-ray diffraction (XRD) and density functional theory (DFT) calculations. Initially, nylon 5,6 films exhibited a well-defined γ-phase crystalline structure, and the as-spun fibers also retained a γ-phase-dominant structure with partial coexistence of α-phase components. Due to the lattice similarity between the γ- and α-phases, phase separation was challenging in the direction perpendicular to the fiber axis (ab-plane). However, the analysis of the (004) diffraction peaks along the fiber axis (c-axis) enabled the quantitative evaluation of each crystalline component. As the stretching progressed, the α(004) peak intensity gradually increased, indicating a continuous γ-to-α structural transition. Furthermore, DFT calculations revealed that the α-phase has lower energy than the γ-phase, supporting the thermodynamic favorability of the phase transition during elongation. These results provide a comprehensive understanding of the crystalline structure and transformation mechanism in environmentally friendly nylon fibers from both experimental and theoretical perspectives, and offer foundational insights for developing nylon materials with desirable properties through the precise control of crystal phase structures. In situ ; Materials science ; Diffraction ; Transformation (genetics) ; X-ray crystallography ; Crystallography ; Composite material ; Chemical engineering ; Optics ; Chemistry ; Organic chemistry ; Physics ; Engineering Advanced Cellulose Research Studies ; Surface Modification and Superhydrophobicity ; Natural Fiber Reinforced Composites
Authors: Prachi Singh | Chandra Kumar Dixit
Source:  (article, 2025-05-30)
Field: Materials Science — Biomaterials

THEORETICAL STUDY OF NANOMATERIALS AT HIGH PRESSURE FROM EOSs In present the work, we have theoretically calculated some important thermoelastic properties of nanomaterials under high compression, such as pressure, isothermal bulk modulus and percentage deviation of pressure of nanomaterials by using four different Equation of States (EOSs): viz. (I) Birch-Murnaghan EOS, (II) Bardeen EOS (III) Poirier- Tarantola and (IV) Suzuki EOS for 37nm Al2O3, 67nm Al2O3, 3C-SiC, nano-Ni and nano-ε-Fe nanomaterials. The result shows that the pressures increase as compression increases, which is in good agreement with experimental value. The bulk modulus also increases as compression increases, and computed value of percentage deviation in pressure at high compression this is demonstrates satisfying result across the entire compression range but the nano-ε-Fe nanomaterial percentage deviation shows excellent result with Poirier -Tarantola EOS. Nanomaterials ; High pressure ; Nanotechnology ; Materials science ; Physics ; Thermodynamics Silk-based biomaterials and applications
Authors: Chunli Han | Akira Yoko | Ardiansyah Taufik | Satoshi Ohara | Tadafumi Adschiri
Source: Small Methods (article, 2025-11-29)
Field: Materials Science — Materials Chemistry

Surfactant‐Free Continuous‐Flow Synthesis of Cu <sub>2</sub> O Crystals with Diverse Facets and Sizes Cuprous oxide (Cu<sub>2</sub>O) has demonstrated great potential in photochemical, electrochemical, and organic catalysis. Developing surfactant-free and scalable synthesis methods is essential for its real application. Conventional batch methods often suffer from inconsistent product quality and limited scalability. In this work, an efficient continuous microflow synthesis system is developed, and the design principles of the flow synthesis system are systematically elucidated. A kinetic control strategy on the millisecond-to-second timescale is proposed to precisely regulate intermediate size and dynamic structural evolution without using surfactants, thereby adjusting particle size and exposed crystal facets, which transformed the conventional thermodynamic control paradigm. Specifically, varying the interval time (0.02→6 s) between precipitant (sodium hydroxide, NaOH) and reductant (ascorbic acid, AA) addition significantly altered nanocube size (75→196 nm), while reversing the feeding sequence (AA before NaOH) led to much smaller nanocubes (76→14 nm) due to changes in the microenvironments for particle formation. Moreover, Cu<sub>2</sub>O polyhedrons exhibited a greater number of exposed facets at shorter residence times, indicating a non-equilibrium state from the thermodynamic perspective. It is expected that such a continuous microflow synthesis system can be directly integrated with downstream catalytic processes to fully exploit the activity of Cu<sub>2</sub>O. Particle size ; Catalysis ; Particle (ecology) ; Nanoparticle ; Continuous flow ; Residence time (fluid dynamics) ; Oxide ; Sequence (biology) ; Crystal (programming language) Copper-based nanomaterials and applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Fluid Dynamics and Thin Films
Authors: Jianwei Qiao | Guojun Zhou | Pei Wang | Qiqiong Ren | Nan Zhang | Jin Lv | Yilin Mao | Xian‐Ming Zhang
Source: Research Square (preprint, 2025-10-07)
Field: Materials Science — Materials Chemistry

Spin-Canted Mn–Mn Coupling in Symmetry-Broken Chloride Dimer with Dual-Responsive Luminescence and Sensing Luminescence ; Dimer ; Coupling (piping) ; Chloride ; Crystal (programming language) ; Antibonding molecular orbital ; Photoluminescence Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Lanthanide and Transition Metal Complexes
Authors: N.V. Kumbhare | Varsha Dhurvey
Source: International Journal of Scientific Research in Biological Sciences (review, 2025-04-30)
Field: Chemistry — Physical and Theoretical Chemistry

Studies of Aniline and it’s Derivatives on Various Organ Systems: A Mini Review Certain chemical pollutants in the environment can change a variety of biological processes. Anilines are widely used in the manufacturing of plants, colours, medications, pesticides, and herbicides. This review aims to highlight the destructive, dangerous and altering effects of aniline on various organisms. We believe that this study will provide helpful information regarding aniline's toxicological research, which will help in the formulation of acceptable guidelines for aniline usage. Aniline ; Chemistry ; Organic chemistry Various Chemistry Research Topics ; Chemical Reactions and Isotopes ; Synthesis and Reactions of Organic Compounds
Authors: Anwesha Kanjilal | Shamsa Aliramaji | Deborah Neuß | Marcus Hans | Jochen M. Schneider | James P. Best | Gerhard Dehm
Source: Scripta Materialia (article, 2025-03-31)
Field: Materials Science — Materials Chemistry

Microscale deformation of an intermetallic-metal interface in bi-layered film under shear loading While hetero-interfaces in materials are critical for tuning mechanical properties, they can also act as failure sites, underscoring the importance of determining their strength. This study reports on a novel single-shear micro-geometry, and demonstrates its applicability for testing the strength and deformation of hetero-interface in bi-layered films in a direct manner. The shear tests are applied to a model CaMg 2 -Mg bi-layered system grown by magnetron sputtering, comprising of a CaMg 2 film deposited onto a Mg layer. A parametric study was performed using finite element modeling to optimize the specimen dimensions. Subsequently, in situ microshear tests conducted inside a scanning electron microscope revealed interface shear strength of ∼129 ± 12 MPa, and provided insights into the stages of deformation progression from elastic behavior to interface sliding, accompanied by plasticity in Mg near the interface. Post mortem examination of the sheared interface revealed irregular surface indicating ductile deformation at room temperature. Materials science ; Microscale chemistry ; Intermetallic ; Shear (geology) ; Composite material ; Deformation (meteorology) ; Metallurgy ; Metal ; Alloy Microstructure and mechanical properties ; Metal and Thin Film Mechanics ; Aluminum Alloys Composites Properties
Authors: Hasan Yakan | Halit Muğlu
Source: Sakarya University Journal of Science (article, 2025-10-21)
Field: Chemistry — Organic Chemistry

A New Series of Bis (Thiosemicarbazone) Derivatives: Synthesis, Spectroscopic Characterization, and Antioxidant Activities New bis (thiosemicarbazone) derivatives (1-5) were obtained from thiophene-2,5-dicarbaldehyde and numerous thiosemicarbazides. The thiosemicarbazides were prepared various isothiocyanates and hydrazine monohydrate. The structure elucidation of all obtained products were determined via routine spectroscopic techniques, including proton and carbon NMR (¹H, ¹³C), Fourier-transform infrared spectroscopy (FT-IR), and elemental composition analysis. In this research, the antioxidant activities of the newly synthesized compounds were assessed by the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging assay. Based on the percentage of inhibition, the IC₅₀ values indicated the following order of activity: Trolox&amp;gt;1&amp;gt;3&amp;gt;4&amp;gt;2&amp;gt;5. Additionally, the reducing capabilities of the compounds were determined using the potassium ferricyanide reduction method. The absorbance values obtained from this assay for all the compounds were lower than that of Trolox, suggesting comparatively weaker reducing power. The study also explored how changes in molecular structure influence antioxidant activity, focusing especially on how various functional groups affect radical scavenging efficiency. Potassium ferricyanide ; Antioxidant ; Absorbance ; Hydrazine (antidepressant) ; Infrared spectroscopy ; Elemental analysis ; Scavenging ; Proton NMR Synthesis and biological activity ; Free Radicals and Antioxidants ; Metal complexes synthesis and properties
Authors: Hailong Yu | Ping Liu | Xiaohuan Ji | Xiaoze Jiang | Bin Sun
Source: Polymers (article, 2025-09-21)
Field: Materials Science — Biomaterials

Interphase-Resolved Performance in PA6/TiO2 Nanocomposite Fibers: Four-Phase Geometry Linking Structure to Mechanical and UV Protection Melt-spun PA6/TiO<sub>2</sub> fibers with TiO<sub>2</sub> modified by silane coupling agents KH550 and KH570 at 0, 1.6, and 4 wt% provide a practical testbed to address three fiber-centric gaps: transferable interphase quantification, interphase-resolved indications of compatibility, and a reproducible kinetics-structure-property link. This work proposes, for the first time at fiber scale, a four-phase partition into crystal (c), crystal-adjacent rigid amorphous fraction (RAF-c), interfacial rigid amorphous fraction (RAF-i), and mobile amorphous fraction (MAF), and extracts an interfacial triad consisting of the specific interfacial area (S<sub>v</sub>), polymer-only RAF-i fraction expressed per composite volume (Γ<sub>i</sub>), and interphase thickness (t<sub>i</sub>) from SAXS invariants to establish a quantitative interphase-structure-property framework. A documented SAXS/DSC/WAXS workflow partitions the polymer into the above four components on a polymer-only basis. Upon filling, Γ<sub>i</sub> increases while RAF-c decreases, leaving the total RAF approximately conserved. Under identical cooling, DSC shows the crystallization peak temperature is higher by 1.6-4.3 °C and has longer half-times, indicating enhanced heterogeneous nucleation together with growth are increasingly limited by interphase confinement. At 4 wt% loading, KH570-modified fibers versus KH550-modified fibers exhibit higher α-phase orientation (Hermans factor f(α): 0.697 vs. 0.414) but an ~89.4% lower α/γ ratio. At the macroscale, compared to pure (neat) PA6, 4 wt% KH550- and KH570-modified fibers show tenacity enhancements of ~9.5% and ~33.3%, with elongation decreased by ~31-68%. These trends reflect orientation-driven stiffening accompanied by a reduction in the mobile amorphous fraction and stronger interphase constraints on chain mobility. Knitted fabrics achieve a UV protection factor (UPF) of at least 50, whereas pure PA6 fabrics show only ~5.0, corresponding to ≥16-fold improvement. Taken together, the SAXS-derived descriptors (S<sub>v</sub>, Γ<sub>i</sub>, t<sub>i</sub>) provide transferable interphase quantification and, together with WAXS and DSC, yield a reproducible link from interfacial geometry to kinetics, structure, and properties, revealing two limiting regimes-orientation-dominated and phase-fraction-dominated. Interphase ; Amorphous solid ; Volume fraction ; Nucleation ; Nanocomposite ; Crystallization ; Fiber ; Small-angle X-ray scattering ; Polymer ; Composite number Advanced Cellulose Research Studies ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Anggun Pratika | Yulianto Yulianto | Juanda Juanda
Source: Integrated Science Education Journal (article, 2025-12-29)
Field: Materials Science — Polymers and Plastics

The Effect of Fiber Length on the Strength of Composites as Boat Body Materials Purpose of the study: This study investigates the effect of coconut fiber length on the mechanical performance of polyester-based composite materials intended as an alternative body material for small boats, addressing the growing demand for sustainable and locally sourced marine materials. Methodology: An experimental research design was employed using coconut fiber reinforcements with lengths of 10 mm, 30 mm, and 50 mm at a fixed fiber–resin ratio of 5%:95%. Composite specimens were fabricated using the hand lay-up method, reflecting practical production conditions commonly used in small-boat construction. Mechanical characterization was conducted using flexural strength testing in accordance with ASTM D790-02 and impact strength testing in accordance with ASTM E-23, using a Zwick Roell Z020 universal testing machine. Main Findings: The results demonstrate a clear positive correlation between fiber length and mechanical strength, with longer fibers providing more effective stress transfer and energy absorption within the composite matrix. The composite reinforced with 50 mm of coconut fiber exhibited the highest performance, achieving a flexural strength of 63.4 MPa and an impact strength of 45.42 kJ/m², both of which meet the mechanical requirements for small-boat materials set by the Indonesian Classification Bureau. Novelty/Originality of this study: Optimization of coconut fiber length for marine-grade polyester composites, offering empirical evidence that locally available natural fibers can meet regulatory standards for small vessel applications. This research advances eco-friendly composite technology and presents coconut fiber–reinforced polyester as a viable, sustainable alternative to conventional wood-based boat materials. Flexural strength ; Fiber ; Composite number ; Natural fiber ; Izod impact strength test ; Specific strength ; Characterization (materials science) ; Polyester Natural Fiber Reinforced Composites ; Coconut Research and Applications ; Coastal Management and Development
Authors: Ugwu Calister Elochukwu | Christopher Ugwoke
Source: Tropical Journal of Pharmaceutical Research (article, 2025-08-19)
Field: Materials Science — Materials Chemistry

Development and characterization of Soluplus-based solid dispersion to improve solubility Purpose: To improve the solubility of lumefantrine (lum), using developed solid dispersions (SDs) with Soluplus and Kollidon VA 64, at various lum: carrier ratios to produce new-generation solid dispersions (NG.SDs). Methods: Lumefantrine:soluplus® ratios; 1:1, 1:2, and 1:3 were employed in preparing samples B1 – B3 (2nd generation SDs), B4 – B9 (3rd generation SDs), B10 – B18 (NG.SDs). Prepared batches (B10 – B18) were characterized for loading efficiency (LE), Differential scanning calorimetry (DSC) and wide-angle x-ray diffraction (WXRD). In vitro release was determined using USP Type I Apparatus. In vivo antimalarial study on 20 female Albino rats weighing 180 – 200 g was done by adopting Peter’s four-day suppressive test, where 10 mg/kg of NG.SDs were used as test group and chloroquine tablets (CQ) were used as positive control group. Drugs were orally administered once daily for three days, and parasitemia level was assessed. Results: Developed NG.SDs gave the highest LE of 96.70 ± 0.12 % (p &lt; 0.05) and the fastest drug release when compared to other generations (2nd and 3rd) of solid dispersions (samples B1 – B9). More so, DSC and WAXD of selected NG.SDs depicted broader peaks and less crystallinity when compared to pure lumefantrine (p &lt; 0.05), indicating higher drug solubilization and amorphous existence in SDs. A significantly (p &lt; 0.05) higher antimalarial activity (96 %) was obtained for the developed NG.SDs than physical mixture, CQ and pure lumefantrine. Conclusion: Soluplus and Kollidon VA 64-based solid dispersion matrix is a promising approach for improving the poor aqueous solubility of Lumefantrine. Solubility ; Characterization (materials science) ; Dispersion (optics) ; Chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology ; Physics ; Optics ; Engineering Crystallization and Solubility Studies ; Chemistry and Chemical Engineering
Authors: T. Judah Raab | Abigail G. Doyle
Source: ChemRxiv (preprint, 2025-07-06)
Field: Chemistry — Inorganic Chemistry

Reactivity Studies of Bipyridine-Ligated Nickel(I) and Nickel(0) Complexes Inform Mechanism in Modern Cross-Coupling Reac-tions Bipyridine-ligated nickel(I) and nickel(0) intermediates are widely proposed in Ni-catalyzed cross-coupling reac-tions. However, few isolable NiI and Ni0 complexes with catalytically relevant bipyridine ligands are known, limiting our understanding of these complexes’ speciation and reactivity. In this work, we identify and investigate well-defined, isolable (t-Bubpy)Ni(I) and (t-Bubpy)Ni(0) complexes to characterize their behavior in catalytic systems. Employing spectroscopic and stoichiometric studies, we identified a solvent dependence on rates of the irreversible dimerization of (t-Bubpy)NiBr, measured rates for the activation of aryl halides and alkyl halides by (t-Bubpy)Ni(I) and (t-Bubpy)Ni(0), and found that the reduction of (t-Bubpy)NiBr to Ni(0) is inefficient with common heterogeneous metal reductants. Taken together, these studies enabled us to propose a general mechanism for cross-electrophile coupling reactions. Nickel ; Mechanism (biology) ; Reactivity (psychology) ; Coupling (piping) ; Chemistry ; Materials science ; Physics ; Metallurgy ; Medicine ; Organic chemistry ; Quantum mechanics Metal-Catalyzed Oxygenation Mechanisms ; Organometallic Complex Synthesis and Catalysis ; Surface Chemistry and Catalysis