jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaoyan Lu | Shiyang He | Zhidong Han | Xiao Guo | Xiangrong Pan | Yubin Zhou | Zhan Zhou | Chaoliang Tan
Source: SmartMat (article, 2025-12-01)
Field: Chemistry — Inorganic Chemistry

Metal‐Organic Framework‐Based Nanomaterials for Biomedical Applications ABSTRACT Metal‐organic framework (MOF)‐based nanomaterials have emerged as a transformative platform for biomedical applications due to their high surface area, tunable porosity, and modular composition. This review highlights recent advances in the design and synthesis of MOF‐based nanomaterials for potential applications in cancer therapy, antimicrobial treatments, and anti‐inflammatory therapy. We categorize these nanomaterials into three key classes: (1) intrinsic theranostic MOFs, which utilize their metal nodes or organic ligands for inherent therapeutic or diagnostic functions; (2) carrier‐type MOFs, designed for high‐capacity drug delivery with stimuli‐responsive release; and (3) hybrid theranostic composites, formed by integrating MOFs with functional components for multimodal imaging and synergistic therapies. Despite promising demonstrations, the clinical translation of MOF‐based nanomaterials still faces challenges in biosafety, scalability, and targeting efficiency. Future research must prioritize biodegradable designs, green synthesis, and multifunctional platforms. Interdisciplinary collaboration is essential to bridge the gap between innovation and clinical implementation, unlocking the full potential of MOF‐based nanomaterials in precision medicine. Nanomaterials ; Modular design ; Nanomedicine ; Drug delivery ; Transformative learning Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Ratih Dyah Pertiwi | Pika Ayu Fitria | Tyas Putri Utami | Rian Adi Pamungkas | Reinaldo Pradana | Kanittha Chamroonsawasdi
Source: Aptisi Transactions On Technopreneurship (ATT) (article, 2025-03-11)
Field: Materials Science — Materials Chemistry

Gold Nanoparticle Synthesis Using Quercetin: Innovation in Biopreneur Biosynthesis offers an environmentally friendly approach for manufacturing nanoparticles, with flavonoids such as quercetin showing potential as reducing agents. This study aimed to synthesize gold nanoparticles (AuNPs) from HAuCl4 using quercetin as a reducing agent. The synthesis process was monitored using UV-Vis spectrophotometry, and the particle size and stability of the nanoparticles were characterized using a Particle Size Analyzer (PSA). The synthesized AuNPs exhibited a color change from light yellow to deep purple, with a peak absorbance between 500 600 nm. The average particle size was found to be 116.7 nm, with a zeta potential of -12.2 mV, and a polydispersity index of 0.293. The inhibitory activity of the AuNPs was assessed by their effect on the tyrosinase enzyme, yielding an IC50 value of 970 μg/mL. These results suggest that gold nanoparticles synthesized using quercetin are stable and exhibit potential inhibitory activity against tyrosinase. The study concludes that this green synthesis method has the potential for further development in drug delivery systems, providing an innovative approach in biopreneurship. Quercetin ; Colloidal gold ; Nanoparticle ; Nanotechnology ; Materials science ; Chemistry ; Organic chemistry Nanoparticles: synthesis and applications
Authors: Md Minhazul Mostafa | Abdus Sattar Mollah
Source: International Journal of Chemical Engineering and Materials (article, 2025-06-16)
Field: Materials Science — Materials Chemistry

Evaluating Radiation Characteristics of Cr-Coated Silicon Carbide and Zircaloy Claddings in a PWR Fuel Assembly: A Simulation Study Employing GEANT4 and EpiXS Nuclear fuel cladding materials act as protective barriers for UO₂ pellets, providing essential corrosion resistance and maintaining low neutron and gamma radiation absorption cross-sections. To enhance the accident-tolerant fuel (ATF) framework and strengthen nuclear fuel cladding protection, this study investigates chromium-coated Zirconium alloy (E110) and Silicon Carbide (SiC) as cladding materials in a PWR reactor fuel assembly. The key concern addressed is the degradation of the irradiated inner and outer cladding surface, driven by fission fragments produced during nuclear reactions, steam with high temperature, and the formation of hydrides. SiC demonstrates superior resistance to chemical attacks compared to Zircaloy, oxidizes less aggressively at high temperatures, has a higher yield strength, and shows a significantly lower creep rate and neutron capture cross-section. However, the application of a chromium coating can influence the radiation response of both materials. The study aims to determine the suitable nuclear fuel cladding between Zircaloy and Silicon Carbide with Cr coating. The performance of Zircaloy (E110) and SiC cladding materials with thin chromium coatings is modeled and assessed in this work using GEANT4 simulation software. The outcomes are verified and compared to the EpiXS software dataset to guarantee precision and dependability. For modeling radiation interactions and material deterioration, GEANT4 provides a sizable dataset. These discoveries aid in creating stronger cladding materials, which raise nuclear reactor efficiency and safety. The work also shows how GEANT4 can precisely evaluate the radiation characteristics of materials exposed to gamma and neutron radiation, providing vital data for improving cladding performance in radiation environments and raising nuclear safety requirements. Silicon carbide ; Materials science ; Zirconium alloy ; Nuclear engineering ; Carbide ; Metallurgy ; Nuclear fuel ; Engineering ; Zirconium Nuclear Materials and Properties ; Graphite, nuclear technology, radiation studies ; Nuclear reactor physics and engineering
Authors: Rubén Becerra-Quintana | Angie Herrera‐Ramírez | A.F. Yepes | Laura Cadavid-Arango | Wilson Cardona‐G
Source: Medicinal Chemistry Research (article, 2025-04-15)
Field: Chemistry — Organic Chemistry

Discovery of novel pterostilbene/biphenyl tethered 5-FU based conjugates targeting colorectal cancer: synthesis, cytotoxic and ADMET modeling studies Abstract A new series of conjugates linking 5-FU with parts of pterostilbene and biphenyl were designed, and synthesized, besides, their biological activity was assessed against human colorectal adenocarcinoma cells (SW480) and the non-malignant cell line NCM460. Novel conjugates were first screened to establish the potential at 100 µM single dose, finding two active compounds 5e and 5g that caused more than 70% inhibition. In addition, in the seven-dose screening it was observed that, although both compounds were more active than the starting molecule 3 , only compound 5e was more selective toward cancer cells than the drug 5-fluorouracil (5-FU). A theoretical examination of pharmacokinetics, toxicological, and drug-like characteristics indicates that the most promising hybrid 5e , has a strong potential to progress to further preclinical studies. Our findings unequivocally showed the effectiveness of 5-FU/pterostilbene hybrids, with the 3,4,5-trimethoxyphenylsubstituted compound serving as a prototype molecule for upcoming studies that focus on new methods for treating colorectal cancer. Pterostilbene ; Chemistry ; Colorectal cancer ; Cytotoxic T cell ; Conjugate ; Biphenyl ; Pharmacology ; Cancer research ; Combinatorial chemistry ; Stereochemistry ; Cancer ; Biochemistry ; In vitro ; Resveratrol ; Internal medicine ; Organic chemistry ; Biology ; Medicine Click Chemistry and Applications ; Synthesis and biological activity ; Chemical Synthesis and Analysis
Authors: Diego Iván Caviedes Rubio | Cristian Buendía‐Atencio | Rossember Edén Cárdenas-Torres | Claudia Patricia Ortíz | Fleming Martínez | Daniel Ricardo Delgado
Source: Molecules (article, 2025-09-02)
Field: Materials Science — Materials Chemistry

Solubility of Sulfamethazine in Acetonitrile–Ethanol Cosolvent Mixtures: Thermodynamic Analysis and Mathematical Modeling The low water solubility of sulfamethazine (SMT) limits its clinical efficacy, making it crucial to study techniques such as cosolvency to optimize pharmaceutical formulations. This study aimed to thermodynamically evaluate the solubility of SMT in {acetonitrile (MeCN) + ethanol (EtOH)} cosolvent mixtures over a temperature range of 278.15 to 318.15 K in order to understand the molecular interactions that govern this process. SMT solubility in the mixtures was measured using a flask-shaking method. The solid phases were analyzed using differential scanning calorimetry (DSC) to rule out polymorphisms. Using the Gibbs-van't Hoff-Krug model, we calculated the apparent thermodynamic functions of the solution and mixture from the obtained data. The results showed that solubility increased almost linearly with MeCN fraction and temperature, indicating that MeCN is a more efficient solvent and that the process is endothermic. Thermodynamic analysis revealed that dissolution is an endothermic process with favorable entropy for all compositions. The higher solubility in MeCN is attributed to the lower energetic cost required to form the solute cavity compared to the high energy needed to disrupt the hydrogen bond network of ethanol. This behavior can be explained by an enthalpy-entropy compensation phenomenon. This phenomenon provides an essential physicochemical basis for designing pharmaceutical processes. Solubility ; Acetonitrile ; Ethanol ; Chemistry ; Organic chemistry ; Chromatography Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Chemical Thermodynamics and Molecular Structure
Authors: Gianfranco Ulian | Francesca Ranellucci | Giovanni Valdrè
Source: CrystEngComm (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Cross-correlated experimental and theoretical characterisation of orpiment As<sub>2</sub>S<sub>3</sub>, a potential material for new advanced technological applications Orpiment As 2 S 3 presents a layered structure with a buckled geometrical configuration. Several properties of interest of this material were deeply characterised by using a cross-correlated, multi-methodological experimental and theoretical approach. Materials science ; Engineering physics ; Physics Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Crystal Structures and Properties
Authors: Aleksandra Marta Fage | Christian A. Backhaus | Wolfgang Becker | Günter Lorenz | Anita Lorenz | Karsten Rebner | Frank Henning
Source: Polymer Testing (article, 2025-07-15)
Field: Materials Science — Polymers and Plastics

Mid- and near-infrared spectroscopies for quantitative tracking of isocyanate content: Streamlined development of monitoring tools for reactive extrusion synthesis of specialty polyurethanes Robust in-situ monitoring can expedite the development and tuning of reactive extrusion (REX) processes, especially for the synthesis of polymers requiring insight into the reaction course, such as specialty polyurethanes (PUs). In order to advance the feasibility of such analysis, our research concentrated on a spectroscopic protocol that combines at-line mid-infrared (MIR) and on-line near-infrared (NIR) measurements in a laboratory extruder, assessing both their qualitative and quantitative capabilities. To mimic the depletion of the reactive species during polymerisation, a series of premixes were formulated and characterised under non-reactive conditions using a benchmark pair of a polyol and a diisocyanate. By this means, we identified suitable spectral features for quantifying isocyanate content via multivariate regression models. This approach achieved good calibration metrics for both MIR and NIR models and enabled a robust assessment of their predictive performance through cross-validation, using only a moderate number of spectral datasets. Our work is therefore the first step towards establishing a method for in-process NIR analysis with streamlined at-line MIR verification. It provides a shortcut for designing monitored REX syntheses of PUs and other material systems amenable to quantitative calibration based on spectroscopic data from raw reagents. • A dual at-line MIR and on-line NIR protocol quantifies isocyanate in polyurethane precursor systems. • MIR and NIR PLS models are developed using spectra from polyol–diisocyanate premixes. • The models accurately determine isocyanate content using a moderate set of spectral data. Isocyanate ; Materials science ; Extrusion ; Tracking (education) ; Reactive extrusion ; Infrared ; Infrared spectroscopy ; Chemical engineering ; Nanotechnology ; Polyurethane ; Polymer chemistry ; Organic chemistry ; Composite material ; Chemistry ; Engineering ; Optics Polymer composites and self-healing ; Antimicrobial agents and applications ; Advanced Chemical Sensor Technologies
Authors: Yuanjie Lu | Zhentao Qin | Ru Yang | Qi Lai
Source: Scientific Reports (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

Multiscale molecular dynamics investigation of high-efficiency hydrogen storage in titanium-doped carbon nanotubes This study investigates the hydrogen storage performance of titanium-doped carbon nanotubes (Ti-CNTs) through a multiscale simulation framework that integrates electronic structure calculations, atomic-scale dynamics, and macroscopic property analysis. A pressure-modified Lennard-Jones (LJ) potential function was developed to simulate hydrogen adsorption behavior in (12,12) armchair-type and (24,0) zigzag-type single-walled carbon nanotubes (SWCNTs) under a pressure of 3 MPa. Simulation results reveal that 5% Ti doping in (12,12) CNTs yields a hydrogen storage density of 8.04 wt.% at 77 K (i.e., approximately four times greater than the undoped counterpart). Furthermore, the system maintains over 90% capacity retention after 100 adsorption-desorption cycles. The proposed multiscale strategy, combined with the pressure-doping synergistic optimization mechanism, offers a systematic approach for the rational design of stable and efficient hydrogen storage materials, demonstrating potential for practical engineering applications. Hydrogen storage ; Carbon nanotube ; Molecular dynamics ; Multiscale modeling ; Hydrogen ; Adsorption ; Carbon fibers ; Rational design Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Boron and Carbon Nanomaterials Research
Authors: Michiko Aoyama | Satoshi Ohhashi | Hiroyuki Takakura | Yutaka Iwasaki | Nobuhisa Fujita
Source: Journal of Alloys and Compounds (article, 2025-01-26)
Field: Materials Science — Materials Chemistry

Highly tuneable icosahedral orders in complex Al-Pd-W-Fe alloys We report the formation of novel complex intermetallics in Al-Pd-W-Fe alloys with varying icosahedral orders. The quaternary system is akin to the Al-Pd-Cr-Fe and Al-Pd-Mo-Fe systems, in which high-order periodic approximants associated with the face-centred icosahedral quasicrystal, i-Al 70 Pd 20 Mn 10 , have been previously reported. Herein, an analogous high-order periodic approximant is identified at compositions of Al 67–68 Pd 24 W 1–2 Fe 6–9 , along with an icosahedral quasicrystal at approximately Al 69 Pd 22 W 3 Fe 6 . For the periodic approximant, millimetre-sized single grains were successfully obtained through slow cooling method combined with a post isothermal treatment at a sub-melting temperature. To our surprise, single grains annealed at 1223 K and 1248 K showed different crystal symmetries, suggesting a structural phase transition analogous to one observed in the corresponding approximant of the Al 70 Pd 21 Mo 1 Fe 8 alloy. High-quality monophase samples of all three phases, with varying icosahedral orders, were obtained using several heuristic approaches. These monophase samples were finally subjected to a comparative assessment of their thermoelectric properties, which reveal contrasting behaviour associated with the position and shape of the pseudogap at the Fermi level. • New Al-Pd-W-Fe intermetallic compounds with varying icosahedral orders. • Two high-order periodic approximants connected through phase transition at low W concentrations. • A higher W concentration leads to the formation of icosahedral quasicrystal. • Suitable annealing conditions result in high-quality monophase samples of all three phases. • The thermoelectric properties of the monophase samples are compared in relation to the pseudogap near the Fermi energy. Icosahedral symmetry ; Materials science ; Quasicrystal ; Crystallography ; Metallurgy ; Condensed matter physics ; Chemistry ; Physics Quasicrystal Structures and Properties ; Metallurgical and Alloy Processes ; Intermetallics and Advanced Alloy Properties
Authors: Rosario Esposito | Giuseppe Mensitieri | Yan Zhou | Zhong‐Yuan Lu | Ying Zhao | Toshihiro Kawakatsu | Giuseppe Milano
Source: Journal of Computational Chemistry (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

<scp>GPU</scp> Accelerated Hybrid Particle‐Field Molecular Dynamics: Multi‐Node/Multi‐<scp>GPU</scp> Implementation and Large‐Scale Benchmarks of the <scp>OCCAM</scp> Code A parallelization strategy for hybrid particle-field molecular dynamics (hPF-MD) simulations on multi-node multi-GPU architectures is proposed. Two design principles have been followed to achieve a massively parallel version of the OCCAM code for distributed GPU computing: performing all the computations only on GPUs, minimizing data exchange between CPU and GPUs, and among GPUs. The hPF-MD scheme is particularly suitable to develop a GPU-resident and low data exchange code. Comparison of performances obtained using the previous multi-CPU code with the proposed multi-node multi-GPU version are reported. Several non-trivial issues to enable applications for systems of considerable sizes, including large input files handling and memory occupation, have been addressed. Large-scale benchmarks of hPF-MD simulations for system sizes up to 10 billion particles are presented. Performances obtained using a moderate quantity of computational resources highlight the feasibility of hPF-MD simulations in systematic studies of large-scale multibillion particle systems. This opens the possibility to perform systematic/routine studies and to reveal new molecular insights for problems on scales previously inaccessible to molecular simulations. Computer science ; Parallel computing ; Code (set theory) ; Node (physics) ; Computational science ; Massively parallel ; Computation ; CUDA ; Molecular dynamics ; GPU cluster ; Field (mathematics) ; Algorithm ; Physics Block Copolymer Self-Assembly ; Nanopore and Nanochannel Transport Studies ; Advanced NMR Techniques and Applications
Authors: Younes Gholamzadeh | Mohammad Sharifi | Abdolhossein Hemmati‐Sarapardeh
Source: Scientific Reports (article, 2025-10-07)
Field: Materials Science — Materials Chemistry

Evaluating the role of monovalent and divalent salts on interfacial tension reduction using nitrogen doped carbon dots for enhanced oil recovery Nanofluids based on carbon dots (CDs) effectively reduce interfacial tension (IFT) in enhanced oil recovery (EOR), but their stability against salt ions can be compromised by structural defects. Divalent ions like Ca<sup>2+</sup> and Mg<sup>2+</sup> can destabilize CDs, causing precipitation, while salts can also enhance IFT reduction. This study evaluates the impact of salt concentration and CD type on IFT between crude oil and water, examining various synthesis parameters and nitrogen-doping reactants, specifically ethylenediamine, urea, and thiourea with citric acid to synthesize E_CDs, U_CDs, and T_CDs, respectively. Characterization and IFT tests reveal that T_CDs have the highest polarity, with Ca<sup>2+</sup> ions most destabilizing CDs and Mg<sup>2+</sup> ions most effectively reducing IFT when CDs are stable. NaCl significantly reduces IFT in low-polar E_CDs (18 mN/m IFT reduction), while Ca<sup>2+</sup> and Mg<sup>2+</sup> increase IFT due to instability. In high-polar T_CDs, NaCl's IFT reduction ability decreases (0.67 mN/m IFT reduction), but Ca<sup>2+</sup> and Mg<sup>2+</sup> more effectively reduce IFT by occupying interface sites (2.53 and 3.37 mN/m IFT reduction, respectively). Moderate-polar U_CDs (urea-derived CDs) show varied IFT reduction based on salt type and concentration. Increased citric acid as a reactant enhances the polarity of T_CDs and improves their IFT reduction capability for MgCl<sub>2</sub> (from 3.37 IFT reduction to 8.88 mN/m IFT reduction) and CaCl<sub>2</sub> (from 2.53 to 5.3 mN/m), while reducing the impact of NaCl on E_CDs. These findings highlight the complex interactions between nitrogen-doped CDs and salts, providing valuable insights for optimizing EOR operations in dense rock reservoirs. Nitrogen-doping and specific salt interactions can significantly influence the development of effective EOR strategies, maximizing recovery while minimizing operational costs and issues such as nanoparticle instability and reservoir pore plugging. By optimizing the interactions between CDs' functional groups and salt ions, the industry can improve nanofluid stability and performance under various reservoir conditions, leading to more effective EOR processes. Divalent ; Citric acid ; Enhanced oil recovery ; Salt (chemistry) ; Ion ; Surface tension ; Oil droplet Carbon and Quantum Dots Applications ; ZnO doping and properties ; Advanced Data Storage Technologies
Authors: Jhonatas Rodrigues Barbosa | Maurício Madson Santos Freitas | Lúcia de Fátima Henriques Lourenço
Source: International Journal of Food Science & Technology (article, 2025-01-01)
Field: Materials Science — Biomaterials

Extraction and characterisation of gelatin from acoupa weakfish skins (<i>Cynoscion acoupa</i>) pretreated with ethylenediaminetetraacetic acid Abstract The growth of the fish production chain in the Amazon region brought large investments, generating jobs and income. However, accompanied by economic growth, there was an increase in the accumulation of organic waste without any management and use. Here, we present an elegant solution for efficient recovery of high bloom gelatin from fish skin (Cynoscion acoupa). A new method has been employed using skin pre-treatment with ethylenediaminetetraacetic acid (EDTA) and reflux extraction with acidified water. The protocol was efficient in gelatin recovery, with a maximum yield of 82%. In addition, we reduce the extraction time to a maximum of 1 hr, being able to produce high bloom gelatin, with excellent technological properties. Gelatin showed a high correlation between structural amino acids such as proline and hydroxyproline and pseudoplastic rheological behaviour, with high viscosity. The method is scalable and can be applied to expand socio-economic opportunities in the Amazon. Chromatography ; Extraction (chemistry) ; Gelatin ; Chemistry ; Biochemistry Collagen: Extraction and Characterization