jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohamad-Taghi Rostami | Hamidreza Shahverdi | Vahid Javanbakht | Alireza Najafi Chermahini | Afsaneh Fakhar
Source: Scientific Reports (article, 2026-01-28)
Field: Materials Science — Polymers and Plastics

Experimental petroleum resin production and optimization using response surface modeling This study establishes an integrated experimental and modeling framework for optimizing petroleum resin production via cationic polymerization. Using Response Surface Methodology with a Central Composite Design, we systematically investigated the effects of reaction temperature (20-100 °C), AlCl<sub>3</sub> catalyst dosage (0.1-3 wt%), and reaction time (60-180 min) on resin yield, molecular weight, softening point, and color. The developed empirical models demonstrated exceptional predictive capability, with coefficients of determination (R<sup>2</sup>) exceeding 0.94 for all responses. Optimization results revealed that maximum yield (22.5%) and softening point (152 °C) with minimum color (Gardner 3.7) were achieved at 20 °C with 1.13 wt% catalyst over 86 min. Experimental validation confirmed the model's accuracy, with average prediction errors below 3%. The hybrid aliphatic-aromatic nature of the synthesized resin was confirmed through comprehensive characterization (FTIR, NMR, DSC), while mechanistic insights into parameter effects provided fundamental understanding of the polymerization behavior. This research provides a robust framework for the multi-objective optimization of petroleum resin production, with direct implications for industrial application. Response surface methodology ; Softening point ; Softening ; Central composite design ; Yield (engineering) ; Polymerization ; Cationic polymerization ; Catalysis Polymer composites and self-healing ; Lignin and Wood Chemistry ; Fiber-reinforced polymer composites
Authors: Hamdy F. M. Mohamed | Howayda G. Taha | Mohamed H. M. Hassanien | I. T. Zedan
Source: Polymers for Advanced Technologies (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Effect of Different γ‐Irradiation Dose Rates on Hole Structure and Conductivity of <scp>NBR</scp> / <scp>PVC</scp> /Gamma 600 Composite ABSTRACT In this paper, unvulcanized nitrile butadiene rubber (NBR)/polyvinyl chloride (PVC) mixtures were composed of Gamma 600 (72.6 wt%) as a filler to prepare NBR/ PVC/Gamma 600 composite. The samples were examined as a function of γ‐irradiation dose up to 300 kGy with different irradiation dose rates (0.5 and 1.0 kGy/h). The crystalline structure of all samples was examined using wide angle X‐ray diffraction. The swelling coefficients Q were calculated for the solvents (toluene, benzene, and chloroform), and inverse correlations between the diffusion coefficients and the irradiation doses for all the composites were observed. Calculations have been made to determine the conductivity and dielectric characteristics of the investigated composites. Improved charge carrier mobility was indicated by the frequency‐dependent behavior of the dielectric constant. Depending on the mixtures and irradiation dose, it was discovered that the conduction mechanism in the composite was investigated with correlated barrier hopping mechanism. Moreover, positron annihilation lifetime (PAL) spectroscopy showed that the free volume size shrinks with increasing γ‐irradiation for the samples irradiated with low or high irradiation dose rates. This shrinking is more pronounced for the 0.5 kGy/h γ‐irradiation dose rate samples. The crosslinking brought on by γ‐irradiation causes the free volume in the mixtures to diminish. Furthermore, there is a correlation between the macroscopic characteristics of the composites and the nanoscopic properties obtained via PAL spectroscopy. Irradiation ; Conductivity ; Composite number ; Dielectric ; Diffusion ; Swelling ; Volume (thermodynamics) ; Thermal conduction Polymer Nanocomposite Synthesis and Irradiation ; Muon and positron interactions and applications ; Dielectric materials and actuators
Authors: Isaiah T. Dishner | Célestin Bourgery | Dana L. Carper | Connor J. Cooper | John F. Cahill | Jai M Mehta | Sergey Yakubov | Hong-Hai Zhang | Nduka D. Ogbonna | Joshua T. Damron | Robert L. Sacci | Vera Bocharova | Jerry M. Parks | Joshua K. Michener | Jeffrey C Foster
Source: ChemRxiv (article, 2026-02-08)
Field: Materials Science — Biomaterials

Circularity in Sequence-Controlled Copolyamides Enabled by Regioselective Enzymatic Hydrolysis Sequence-defined polymers enable precise control over macromolecular structure and function, but both their synthesis and end-of-life management remain fundamental challenges. Achieving high sequence fidelity is synthetically demanding, and conventional depolymerization methods lack regioselectivity, leading to irreversible loss of encoded molecular information and limiting polymer circularity. Enzymatic catalysis offers a potential solution by combining substrate specificity with selective bond cleavage. Here, we report the synthesis, characterization, and regioselective enzymatic depolymerization of poly(MAXA), an alternating sequence-defined copolyamide composed of hexamethylenediamine-adipic acid (MA) and p-xylylenediamine-adipic acid (XA) repeat units. Poly(MAXA) was synthesized via solid-state polycondensation of sequence-defined oligomers, enabling precise control over repeat-unit order. Polymer microstructure and sequence fidelity were confirmed by 13 C NMR spectroscopy and MALDI-TOF mass spectrometry. Comparison with a statistical copolymer analogue and Nylon-66 demonstrated pronounced differences in crystallinity, morphology, and thermal behavior arising from sequence control. Screening of 96 nylon hydrolase homologs against poly(MAXA) revealed strongly enzyme-dependent depolymerization profiles. While tetrad formation was generally favored, enzymes displayed pronounced sequence selectivity, preferentially releasing distinct sequence-encoded tetrads XAMA or MAXA. Computational modeling of enzyme–substrate complexes identified structural features consistent with the observed regioselectivity. Together, these results establish selective enzymatic depolymerization as a viable strategy for the circular recycling of sequence-defined polymer and provide a foundation for the rational engineering of enzymes for programmable polymer deconstruction. Depolymerization ; Polymer ; Regioselectivity ; Macromolecule ; Condensation polymer ; Hydrolysis ; Sequence (biology) ; Enzyme biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Polymer crystallization and properties
Authors: CINTIA KARINA ROJAS MAYORGA | Alejandra Noemi Pérez Jasso | María José Emparan Legaspi | Gustavo Alejandro Cobian Solorio | Luis Diego Solis Salazar | Ismael Alejandro Aguayo Villarreal
Source: Processes (article, 2026-02-26)
Field: Chemistry — Inorganic Chemistry

Structure, Function, and Application of MOFs: A Comprehensive Review from Synthesis to Gas/Liquid Phase Adsorption This review focuses on the use of metal–organic frameworks (MOFs) for environmental remediation through adsorption processes in both liquid and gas phases. Due to their high surface areas and chemical tunability, MOFs offer promising performance in adsorbing environmental pollutants compared to traditional materials. In this work, we discuss advanced synthesis techniques, including solvothermal, room temperature, and mechanochemical techniques, and how each technique influences the resulting MOF’s structural properties. Furthermore, we analyze the use of MOFs as adsorbents for CO2 and volatile organic compounds (VOCs) in the gas phase, as well as their role in removing heavy metals, fluorides, dyes, and emerging pharmaceutical contaminants. Although MOFs possess intrinsic limitations, such as instability in the presence of water and challenges in cyclic regeneration, their combination with other materials has aimed to overcome these drawbacks by leveraging the best properties of each component in new hybrid materials. Finally, we evaluate various challenges, such as large-scale implementation, toxicity, and long-term stability, proposing sustainable solutions for environmental remediation. Adsorption ; Environmental remediation ; Metal-organic framework ; Component (thermodynamics) ; Phase (matter) ; Liquid phase Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Elif Tümay Özer
Source: Bursa Uludag University - AVESIS (article, 2026-04-01)
Field: Chemistry — Analytical Chemistry

An Overview of Solid Phase Extraction as a Separation and Concentration Method Qualitative or quantitative determination of certain analytes present at low concentrations in food,environmental, and biological samples is of importance for the environment and public health. Todetermine the selected analyte at sufficiently low concentrations using conventional techniquessuch as gas or liquid chromatography, certain pre-separation and concentration techniques arerequired. Sample preparation before instrumental analysis is one of the most important and criticalsteps. The main objectives of sample preparation methods are (1) separation of the analyte fromthe matrix medium and/or (2) enrichment of the analyte at low concentrations. One of the methodsfrequently used in analytical applications for this purpose is the solid-phase extraction (SPE)method. SPE is a well-known sample preparation technique, which allows for isolation of theanalytes from the sample or removal of the interferents from the matrix without using hugeamounts of organic solvents. One of the major advantages of SPE technique is the availability ofwide range of different materials. In addition to commercially available sorbents such as silicabased sorbents (modified with C8, C18, -phenyl, -NH2 and –CN groups), carbon-based sorbents(graphitized carbon black, porous graphitic carbon) and porous polymeric sorbents, which arecommonly used in the SPE method, numerous studies have been reported in recent years on thesynthesis of micro or nano-sized sorbents with superior properties (selectivity, affinity andincreased surface area, removal of sorbent by application of magnetic field, etc.) and their use asSPE materials, in parallel with developments in materials science1. The common aim of thesestudies is to achieve better reproducibility and selectivity in analyte determination, to reach lowerdetection limits, and to reduce costs by reusing the sorbent without losing its effectiveness2. Manypollutants that threaten the environment and human health (endocrine disruptors, antibiotics, etc.)can be successfully determined by chromatographic techniques by enriching them in the samplepreparation step with SPE procedures applied with new generation sorbents. Because, there is stilla huge interest in searching for new materials characterized by high selectivity and capacity,which could provide an alternative to typical ones used in SPE. The basic principles of SPE aswell as current and possible future applications in Analytical Chemistry will be presented andbriefly discussed during the lecture. Analyte ; Sorbent ; Sample preparation ; Solid phase extraction ; Matrix (chemical analysis) ; Extraction (chemistry) Analytical chemistry methods development ; Pesticide Residue Analysis and Safety ; Analytical Chemistry and Chromatography
Authors: Junyi An | Xinyu Lu | Yunfei Shi | Li‐Cheng Xu | Nannan Zhang | Chao Qu | Yuan Qi | Fenglei Cao
Source: arXiv (Cornell University) (article, 2026-03-23)
Field: Materials Science — Materials Chemistry

Suiren-1.0 Technical Report: A Family of Molecular Foundation Models We introduce Suiren-1.0, a family of molecular foundation models for the accurate modeling of diverse organic systems. Suiren-1.0 comprising three specialized variants (Suiren-Base, Suiren-Dimer, and Suiren-ConfAvg) is integrated within an algorithmic framework that bridges the gap between 3D conformational geometry and 2D statistical ensemble spaces. We first pre-train Suiren-Base (1.8B parameters) on a 70M-sample Density Functional Theory dataset using spatial self-supervision and SE(3)-equivariant architectures, achieving robust performance in quantum property prediction. Suiren-Dimer extends this capability through continued pre-training on 13.5M intermolecular interaction samples. To enable efficient downstream application, we propose Conformation Compression Distillation (CCD), a diffusion-based framework that distills complex 3D structural representations into 2D conformation-averaged representations. This yields the lightweight Suiren-ConfAvg, which generates high-fidelity representations from SMILES or molecular graphs. Our extensive evaluations demonstrate that Suiren-1.0 establishes state-of-the-art results across a range of tasks. All models and benchmarks are open-sourced. Foundation (evidence) ; Property (philosophy) ; Bridge (graph theory) ; Intermolecular force ; Range (aeronautics) ; Quantum ; Chain (unit) ; Statistical mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Weilong Zhang | Xiaogang Chen | Muxin Yu | Zhengang Guo | Zhenjing Kang | Da-Gui Chen
Source: Zeitschrift für Kristallographie - Crystalline Materials (article, 2026-01-07)
Field: Chemistry — Inorganic Chemistry

High Li content in a copper phosphatoantimonate with a novel layer structure: Li <sub>5</sub> CuSb(PO <sub>4</sub> ) <sub>4</sub> Abstract We present here the syntheses, crystal structure, and characterizations of a new mixed metal phosphatoantimonate, with the name of Li 5 CuSb(PO 4 ) 4 (LCSP), which was synthesized by traditional solid-state method for the first time. According to the single-crystal structure analysis, the title compound crystallizes in the triclinic system with space group <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mi>P</m:mi> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> $P\overline{1}$ , which features a novel 2D frameworks formed by the corner sharing PO 4 groups, SbO 6 octahedra, and CuO 4 pseudo plane tetrahedra. The anionic [CuSb(PO 4 ) 4 ] 5− cupro-stibio-phosphate layer is composed of two alternate chains of [Cu(PO 4 ) 2 ] 4− and [Sb(PO 4 ) 2 ] − further connected via the linkages of P–O–Sb. Characterizations including thermal and optical analyses have also been performed. The most impressive thing about the title compound is its layer structure and high Li content in its formula. AC impedance measurements have been carried out to study its conductivity. The representative impedance spectra of 250 °C, 300 °C and 350 °C indicated well-separated bulk arch and grain boundary arc in frequency domain. Linear fitting of arrhenius plot of bulk and GB conductivity showed that bulk activation energy was 1.00 ± 0.02 eV while GB activation energy was 1.30 ± 0.04 eV. Arrhenius plot ; Activation energy ; Grain boundary ; Triclinic crystal system ; Copper ; Layer (electronics) ; Arrhenius equation ; Crystal structure ; Analytical Chemistry (journal) Zeolite Catalysis and Synthesis ; Advanced Battery Materials and Technologies ; Crystal Structures and Properties
Authors: Stephen Asare | Antoinette Berry-Snowden | Abdullah Shariff | Josiah Owusu Danquah
Source: Smart Materials and Structures (article, 2026-02-25)
Field: Materials Science — Materials Chemistry

Surface modification strategies for Ni–Ti-based thermosensitive shape memory alloys: a review of techniques, trade-offs, and performance Abstract Recent advancements in material fabrication technologies have led to the creation of dual-property materials, characterized by distinct core and surface properties tailored to meet specific functional requirements. Surface modification is crucial for enhancing the functionality of Ni–Ti-based thermosensitive shape memory alloys (SMAs). This enhancement is important for various applications, including corrosion resistance, wear resistance, biocompatibility, and thermal stability. This review presents a novel process-based framework that categorizes surface modification strategies into five distinct classes: bulk alloying, thermochemical, thermophysical, hybrid, and direct surface coatings. It systematically evaluates their performance trade-offs, thermal compatibility issues, and failure mechanisms. By incorporating a meta-analysis of failure susceptibility and offering application-driven selection guidelines, this work provides a structured decision-support tool for researchers and engineers involved in the design of surface-modified Ni–Ti SMAs for biomedical, aerospace, and civil applications. Surface modification ; Compatibility (geochemistry) ; Shape-memory alloy ; Fabrication ; Thermal ; Material selection ; Shape-memory polymer Shape Memory Alloy Transformations ; High Entropy Alloys Studies ; Titanium Alloys Microstructure and Properties
Authors: Ahlem Guesmi | Naoufel Ben Hamadi | Wesam Abd El-Fattah | Mohamed G. El-Desouky | Ashraf A. El-Bindary
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Electrospun nanofiber membrane of chitosan/polyvinyl alcohol embedded with DOX-loaded V-MOFs for controlled drug release and multifunctional biological activity The integration of doxorubicin-loaded vanadium metal-organic frameworks (DOX@V-MOFs) into chitosan/polyvinyl alcohol (CS/PVA) electrospun nanofiber membranes has resulted in a novel multifunctional, stimuli-responsive drug delivery system. This hybrid platform was synthesized <i>via</i> one-step electrospinning and characterized thoroughly using FT-IR, XRD, SEM, XPS, EDX, and N<sub>2</sub> adsorption-desorption analyses to confirm successful drug encapsulation with the structural integrity of the support material being maintained. The resultant membrane demonstrated a dual-responsive mechanism towards pH and temperature stimuli that significantly enhanced drug release under simulated tumor conditions at an acidic pH of 5.0 and elevated temperatures from 37 to 42 °C. The release kinetics followed zero-order, Higuchi, and Korsmeyer-Peppas models indicating the dominant role of diffusion-controlled mechanisms in the release processes. Extremely potent cytotoxicity against various cancer cell lines was displayed by the DOX@V-MOF membranes including models for liver cancer (HepG-2) and breast cancer (MCF-7) together with high antioxidant as well as antibacterial properties against <i>Candida albicans</i>, <i>Staphylococcus aureus</i>, and <i>Escherichia coli</i>. Optimization through a Box-Behnken design revealed that pH, temperature, and time are significant parameters controlling the dynamics of drug release. These results support the hypothesis that DOX@V-MOF nanofibers may serve as a new mechanism for controlled drug release in localized cancer therapy along with multiple biomedical applications requiring integrated anticancer, antioxidant, and antimicrobial properties. Nanofiber ; Membrane ; Biological activity ; Drug delivery ; Electrospinning ; Alcohol Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Qingkai Tang | Xinhua Zhu
Source: Journal of Materials Chemistry C (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research progress in double perovskite oxide half-metals for magnetic storage technology This review summarizes recent progress of double perovskite oxide half-metals (DPOHMs) for magnetic storage devices from experimental and theoretical aspects as well as their applications in MTJs, spin valves, and spin field-effect transistors. Perovskite (structure) ; Oxide ; Spin (aerodynamics) ; Magnetic storage ; Computer data storage Magnetic and transport properties of perovskites and related materials ; Chemical and Physical Properties of Materials ; Heusler alloys: electronic and magnetic properties
Authors: Benedetta Ciuffi | Edoardo Giovanni Cipriani | Emiliano Fratini | JESÚS ARAUZO | Luca Rosi
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2026-02-06)
Field: Materials Science — Polymers and Plastics

Physicochemical characterization of hydrochar from polyurethane foam waste: Assessing the role of processing parameters Polyurethane foams are widely used polymers. Their end-of-life is largely managed through landfilling and incineration, causing environmental concerns and resource loss. Hydrothermal carbonization and hydrothermal liquefaction have recently emerged as promising thermochemical approaches to valorise polyurethanes waste into value added products. This study presents a systematic investigation of the effects of operating parameters on hydrochars (HCs) yields and properties, using a rigid polyurethane foam as feedstock. Product yields were rationalized using the Severity Value (SV) parameter and the obtained HCs were characterized by ultimate analysis, FTIR, SEM and thermogravimetric analysis. An increase in SV led to a reduction of HCs yields, whereas the effect of the feedstock to solvent ratio exhibited only a minor influence. Ultimate analysis revealed decreased H/C and O/C ratios in all HCs, while the nitrogen content increased in all samples compared to PUR, suggesting their potential application as nitrogen-doped carbon materials. All produced HCs exhibited HHVs higher than that of PUR (27.59 MJ/kg), indicating energy densification. The calculated combustion parameters indicated that HCs exhibit lower reactivity and a slower, more controlled combustion process compared to PUR. These results together with their positioning in the coal-like regions of the Van Krevelen diagram, suggest their potential use as solid fuels. The liquid phases recovered for each test were rich in value-added compounds, including aromatic heterocycles. Overall, these findings offer valuable insights for advancing circular economy strategies in PUR waste management, highlighting the potential of HTC and HTL to simultaneously produce energy-dense solid fuels and value-added platform chemicals. • Hydrothermal treatments were applied to recycle rigid polyurethane foam waste. • The operating parameters strongly influence hydrochar yields and properties • An inverse relationship is observed between severity values and hydrochar yields • Hydrochar has potential applications as nitrogen doped material and solid fuel • Organic phase is rich in compounds with potential applications as chemicals Hydrothermal carbonization ; Thermogravimetric analysis ; Polyurethane ; Heat of combustion ; Raw material ; Combustion ; Hydrothermal circulation ; Carbon fibers ; Liquefaction Polymer composites and self-healing ; Thermochemical Biomass Conversion Processes ; Flame retardant materials and properties