jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Md. Nurjaman Ridoy | Sk. Tanjim Jaman Supto
Source:  (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Environmental Impacts and Sustainability of Nanomaterials in Water and Soil Systems Nanoparticles have become more widely applied in industrial, consumer, and therapeutic products over the past decade, and this trend is presumed to persist due to the rapid population growth, industry, urbanization, and intensive agriculture. Sustainability ; Population ; Work (physics) ; Global population ; Environmental impact assessment ; Water pollution Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials ; Heavy metals in environment
Authors: Carlos A. Martins | Daniela Andrade Damasceno | Keat Yung Hue | C. Miranda | Erich A. Müller | Rodrigo A. Vargas–Hernández
Source: Journal of Chemical Theory and Computation (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization: A Case Study on Pebax Polymer Coarse-grained (CG) force field models are extensively utilized in material simulations because of their scalability. Ordinarily, these models are parametrized using hybrid strategies that sequentially integrate top-down and bottom-up approaches. However, this combination restricts the capacity to jointly optimize all parameters. Although Bayesian optimization (BO) has been explored as an alternative search strategy to identify well-optimized CG parameters, its application has conventionally been limited to low-dimensional scenarios. This has contributed to the assumption that BO is unsuitable for more complex CG models, which often involve a large number of parameters. In this study, we challenge this assumption by successfully extending BO, using the tree-structured Parzen estimator (TPE) model, to optimize a high-dimensional CG model. Specifically, we show that a 41-parameter CG model of Pebax-1657, a copolymer composed of alternating polyamide and polyether segments, can be effectively parametrized using BO, resulting in a model that accurately reproduces the key physical properties of its parent atomistic representation. Our optimization framework simultaneously targets structural and thermodynamic properties, namely, density, radius of gyration, and glass transition temperature. Compared to traditional search algorithms, BO-TPE not only converges faster but also delivers consistent improvements over more standard parametrization approaches. Bayesian optimization ; Parametrization (atmospheric modeling) ; Bayesian probability ; Estimator ; Force field (fiction) ; Key (lock) ; Field (mathematics) ; Convergence (economics) Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Composite Material Mechanics
Authors: Junnan Wang | Zhi Zhou | Chengxin Xu | Jiageng Xu | Yu Helen Chen
Source: Journal of Advanced Ceramics (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Li/Mn co-doped K <sub>0.5</sub> Bi <sub>4.5</sub> Ti <sub>4</sub> O <sub>15</sub> high-temperature piezoelectric ceramics: structures, properties, and ultrasonic transducer applications K<sub>0.5</sub>Bi<sub>4.5</sub>Ti<sub>4</sub>O<sub>15</sub> (KBT, <em>T</em><sub>C</sub>=558 ℃), as a representative Aurivillius-type ferroelectric material, is considered a promising candidate for high-temperature piezoelectric devices. In this study, the co-doping strategy was adopted by introducing Li/Mn ions into the A-site of KBT, and a series of polycrystalline ceramics with formula of (KBi)<sub>0.5-<em>x</em></sub>(LiMn)<em><sub>x</sub></em>Bi<sub>4</sub>Ti<sub>4</sub>O<sub>15 </sub>(<em>x</em>=0–0.065, abbreviated as KBT–LM1000<em>x</em>) were synthesized via the conventional solid-state method. The substituting mechanisms of Li/Mn ions and their doping concentration effects on the crystalline structure, defect chemistry, and dielectric/ferroelectric properties were investigated. The synergistic substitution of Li/Mn for K/Bi induced a transition of KBT<sub> </sub>in its dielectric behavior from a sharp λ-type anomaly to a diffuse or relaxor-like response, with both <em>γ</em> and <em>T</em><sub>C</sub> values gradually increasing with increase in <em>x</em>. The Li/Mn co-doping strategy effectively suppressed the leakage conduction of KBT, with achieving a balanced control of conduction suppression and domain-wall mobility.&nbsp; Among the system, KBT–LM55 achieved the highest piezoelectric coefficient (<em>d</em><sub>33</sub>=30 pC/N) and planar electromechanical coupling factor (<em>k</em><sub>p</sub>=6.4%), as well as a higher Curie temperature (<em>T</em><sub>C</sub>=590 ℃). Furthermore, an ultrasonic transducer was fabricated by using this sample as conversion elements, which demonstrated a <em>f</em><sub>c</sub> value of 2.24 MHz, a −6 dB bandwidth of 33.95%, and stable pulse–echo signals up to 250 ℃.&nbsp; Piezoelectricity ; Ultrasonic sensor ; Transducer ; Structural material ; Ceramic Ferroelectric and Piezoelectric Materials ; Ultrasound Imaging and Elastography ; Acoustic Wave Resonator Technologies
Authors: Van‐Quan Phan | Minh‐Quan Doan | Le Van Lich
Source: Advanced Engineering Materials (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

Tuning Mechanical Properties of 3D Graphene Nanostructures via Hollow Gyroid Geometry 3D graphene‐based architectures offer a promising strategy to overcome the limitations associated with restacking and aggregation in 2D graphene sheets. Among these, recently fabricated 3D graphene structures with hollow‐walled gyroid geometry, which are characterized by triply periodic minimal surfaces, demonstrate notable potential for enhanced mechanical performance and structural integrity. This study investigate the influence of hollow diameter, temperature, and strain rate on the mechanical behavior and fracture mechanisms of graphene gyroid nanostructures using molecular dynamics simulations. The results reveal critical role of the hollow diameter in modification of mechanical properties. Smaller diameters promote localized stress concentrations and early crack initiation at strut junctions, leading to lower tensile strength and stability, while larger diameters facilitate more uniform stress distribution and delay crack propagation, resulting in superior mechanical performance. Stress–strain curves exhibit serrated behavior, indicating repeated cycles of crack initiation and arrest, which enable the structure to redistribute stress and delay catastrophic failure. Additionally, mechanical properties are found to be highly sensitive to temperature and strain rate, with tensile strength decreasing at higher temperatures due to intensified atomic vibrations, and increasing at higher strain rates due to restricted defect mobility and limited structural relaxation. Gyroid ; Graphene ; Ultimate tensile strength ; Stress (linguistics) ; Nanostructure ; Fracture (geology) ; Strain rate ; Plasticity Graphene research and applications ; Boron and Carbon Nanomaterials Research ; Graphene and Nanomaterials Applications
Authors: Lee Cronin | Daniel Salley | Abhishek Sharma | Leroy Cronin
Source: Digital Discovery (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

AI-driven robotic crystal explorer for rapid polymorph identification A closed-loop robotic platform with human supervision uses AI-driven vision to detect, classify and discover crystal polymorphs, mapping complex crystallisation landscapes with minimal experiments to reveal hidden regions of polymorph space. Identification (biology) ; Crystal (programming language) ; Robot ; Crystallization ; Machine vision Machine Learning in Materials Science ; Crystallization and Solubility Studies ; Solidification and crystal growth phenomena
Authors: Yin Liu | Li Ma | Jianbin Wang | Lianhao Wan
Source: AIP Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

A review on different structures of crystallizers and internal flow field CFD analysis The crystallizer is the core equipment in chemical, pharmaceutical, and material science fields. The structural design and internal flow field characteristics directly determine separation efficiency, crystallization product quality, and energy consumption. This work systematically reviews the research progress on crystallizer structure evolution and internal flow field analysis methods. First, the structural characteristics of different crystallizer types are summarized, revealing a development trend toward high efficiency, miniaturization, and integration. Second, research methods for analyzing flow fields in crystallizers are outlined, including experimental research and numerical simulation, and the flow field characteristics inside the crystallizer are revealed, which provides a theoretical basis for optimizing the crystallizer. Experimental studies directly obtain data by measuring flow field parameters, but such approaches incur high costs and struggle to fully reflect complex flow fields. With computational fluid dynamics technology, numerical simulation efficiently analyzes flow field characteristics and provides theoretical support for optimizing the crystallizer structure. Finally, structure optimization strategies based on flow field regulation are summarized. Future development directions are proposed, such as intelligent design, multi-flow field coupling simulation, and green energy-saving technology. This work aims to offer theoretical support and innovative ideas for efficient design and industrial application of crystallizers. Internal flow ; Computational fluid dynamics ; Field (mathematics) ; Flow (mathematics) ; Work (physics) ; Coupling (piping) Crystallization and Solubility Studies ; Innovative Microfluidic and Catalytic Techniques Innovation ; Fluid Dynamics and Mixing
Authors: Aurelio Bifulco | Giulio Malucelli
Source: Polymers (article, 2026-03-10)
Field: Materials Science — Polymers and Plastics

Phytic Acid and Its Derivatives as Valuable Flame Retardants for Polymer Systems: Current State of the Art and Perspectives Phytic acid (myo-inositol hexakisphosphate) and its salts, including iron, aluminum, sodium, and lanthanum phytate, are perhaps the most recent discovery in the field of bio-sourced flame retardants. Phytic acid can be extracted from sustainable resources, such as beans, cereals, and oilseeds. Its high phosphorus content (28 wt.% based on molecular weight) organized into six phosphate groups justifies the growing interest this biomolecule has attracted over the last decade in various sectors (as a corrosion inhibitor, antioxidant, and anticancer additive, among others). In addition, when exposed to a flame or an irradiative heat flux, phytic acid is a highly efficient dehydrating and char-forming agent. It also contributes to excellent flame-retardant properties when combined with other carbon sources, such as chitosan, or nitrogen-containing additives, including melamine, urea, and polyethyleneimine. This paper reviews the most recent advances in using phytic acid and its derivatives to design effective flame-retardant systems for textiles, bulk polymers, and foams. It also provides perspectives on possible future developments and implementations. Phytic acid ; Polymer ; Biomolecule ; Phosphate ; Phosphoric acid ; Corrosion Flame retardant materials and properties ; Phytase and its Applications ; Organophosphorus compounds synthesis
Authors: W. C. Wu | Terry Y. T. Hung | Fu-Kuo Hsueh | Bo-Heng Liu | Wei-Sheng Yun | Yun-Yan Chung | Yu-Ching Wang | Ze-Rui Lin | M. S. Li | Zih-Siang Jian | Szu-Huan Hsu | J.M. Tsai | Jyun-Hong Chen | Chien-Wei Chen | Yiming Li | Wen-Hao Chang | Wei-Yen Woon | Chi-Chung Kei | Tuo‐Hung Hou | Chao-Ching Cheng | Iuliana Radu | Chao-Hsin Chien
Source: ACS Nano (article, 2026-02-24)
Field: Materials Science — Materials Chemistry

Bismuth Confinement: A Strategy for Low Resistance and Good Thermal Endurance of Integrated Contacts to MoS <sub>2</sub> Two-dimensional (2D) transition metal dichalcogenides (TMDs) are preponderant candidates for advanced nanoelectronics owing to their atomically thin body, which could enable excellent electrostatic control. High current density NMOS transistors have been demonstrated with semimetal Bi and Sb contacts. Both these semimetals have low melting temperatures and thus limit their integration flow compatibility with the modern integrated circuit technologies. Integration of those metal layers requires exposing the transistors to 400 °C H<sub>2</sub> environment for extended periods of time. Using a Bi confinement strategy through AlO<sub><i>x</i></sub> and/or TiN barriers, <i>R</i><sub>C</sub> values below 200 Ω·μm are demonstrated while preserving device performance after forming gas annealing at 400 °C for up to 10 min; this finding is validated through the characterizations of multiple devices. Furthermore, by using fab-like SiO<sub>2</sub> trench structures with TiN barrier and W plug in addition to the Bi, we confirm the thermal stability of the structures. The thermal stability is found to be good at 400 °C under several process environments, such as N<sub>2</sub>, forming gas, and vacuum. Cross-sectional TEM and EDX confirm that Bi contacts remain fully confined without diffusion or outgassing, establishing the process compatibility of this confinement method. This study establishes a fab-compatible confinement strategy that enables low <i>R</i><sub>C</sub> monolayer MoS<sub>2</sub> transistors while maintaining thermal robustness. Nanoelectronics ; Transistor ; Tin ; NMOS logic ; Thermal stability ; Annealing (glass) ; Bismuth ; Microelectronics 2D Materials and Applications ; Graphene research and applications ; Thermal properties of materials
Authors: Ramadan E. Shaiboub | Ali Hamed
Source: Wadi Alshatti University Journal of Pure and Applied Sciences (article, 2026-01-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Mn-Site Doping on the Magnetic Properties of the La2/3Sr1/3Mn1-xInxO3 Manganite Perovskite تمت دراسة استبدال المنغنيز بتركيز منخفض من الإنديوم (x ≤ 0.20) في مركب المقاومة المغناطيسية La2/3Sr1/3Mn1-xInxO3. وتم تحليل الخصائص المغناطيسية باستخدام قياسات الحساسية المغناطيسية للتيار المتردد والمقاومة الكهربائية للتيار المستمر. انخفضت درجة حرارة التحول من المعدن إلى العازل (Tp) من 365 كلفن إلى 245 كلفن مع زيادة مستوى تطعيم الإنديوم، مما يشير إلى فقدان الترتيب المغناطيسي الحديدي. وبالمثل، انخفضت درجة حرارة كوري (Tc) لكل عينة مع زيادة محتوى الإنديوم. وكشف تحليل حيود الأشعة السينية (XRD) عن بنية بيروفسكايت معينية الأوجه أحادية الطور. وأشارت دراسة مورفولوجيا السطح وتحليل البنية المجهرية باستخدام المجهر الإلكتروني الماسح (SEM) إلى أنه مع زيادة تركيز الإنديوم حتى x = 0.20، انخفض حجم الحبيبات بشكل ملحوظ، من 15 ميكرومتر إلى 2 ميكرومتر، مصحوبًا بتكتل ملحوظ للحبيبات. Perovskite (structure) ; Manganite ; Doping ; Ferromagnetism ; Magnetization Magnetic and transport properties of perovskites and related materials ; Chemical and Physical Properties of Materials ; Multiferroics and related materials
Authors: Andrés Aguado | Pablo Álvarez-Zapatero | Oleg Kostko | Bernd von Issendorff
Source: Nature Communications (article, 2026-04-10)
Field: Materials Science — Materials Chemistry

Structural motifs of gold cluster anions with 17 to 69 atoms Gold has very special bonding properties, which is mainly due to strong relativistic effects influencing its electronic system. Gold clusters therefore, exhibit a large variety of structures not seen for other metallic systems. However, a reliable identification of these structures, which usually is based on a comparison of simulated and measured spectra, has been difficult as calculations often could not reproduce the measurements even if the correct structural motif was assumed. Here we show that optimized DFT calculations can yield a close to perfect agreement between measured and simulated photoelectron spectra, which in combination with extensive structural searches permitted us to identify geometries of cluster anions with 17 to 69 atoms. Many of these turn out to be highly symmetric, demonstrating that the special bonding properties of gold do not favor amorphous structures. These results provide a basis for a more precise treatment of gold nanostructures. Cluster (spacecraft) ; Structural motif ; Yield (engineering) ; Metal ; Electronic structure ; Amorphous solid Nanocluster Synthesis and Applications ; Advanced Chemical Physics Studies ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Kais Iben Nassar | S. Soreto Teixeira | Manuel P. F. Graça
Source: Gels (article, 2026-03-06)
Field: Chemistry — Inorganic Chemistry

Correction: Nassar et al. Sol–Gel-Synthesized Metal Oxide Nanostructures: Advancements and Prospects for Spintronic Applications—A Comprehensive Review. Gels 2025, 11, 657 In the original publication [...]. Spintronics ; Oxide ; Metal ; Characterization (materials science) Pigment Synthesis and Properties ; Magnesium Oxide Properties and Applications ; Aerogels and thermal insulation
Authors: Vitaly Kocherbitov | Ivan Argatov
Source: Scientific Reports (article, 2026-01-10)
Field: Materials Science — Materials Chemistry

Glass transition temperatures of pure glass-forming liquids and binary mixtures The glass transition remains one of the most enduring and debated problems in condensed matter science, engaging researchers across disciplines. Two main approaches have traditionally been used to study the glass transition in pure glass formers and their mixtures: the thermodynamic approach and the dynamic (kinetic) approach. The latter focuses on the relaxation dynamics of glasses, with the key parameter being the temperature-dependent relaxation time. Despite decades of research, no physically justified relation between the relaxation time and the glass transition temperature has been established. Here, we propose a new framework for studying the glass transition that builds upon dynamic approaches and bridges them with thermodynamic concepts. We derive equations for the glass transition temperature based on relaxation parameters and demonstrate that the relaxation time at the glass transition is not constant-as is commonly assumed on the laboratory timescale-but depends on the intrinsic relaxation characteristics of the system. Extending this framework to mixtures of glass formers, we show that the Gordon-Taylor equation naturally emerges from ideal dynamic mixing rules. However, for accurate prediction of glass transition properties in mixtures, understanding deviations from ideal mixing remains crucial. Glass transition ; Relaxation (psychology) ; Mixing (physics) ; Ideal (ethics) ; Binary number ; Transition temperature Material Dynamics and Properties ; Advanced Physical and Chemical Molecular Interactions ; Glass properties and applications
Authors: Kohki ITO | Koichi Nishino | Masaki Kudo
Source: Research Square (preprint, 2026-01-28)
Field: Materials Science — Materials Chemistry

Simultaneous measurement of 3D velocity and 2D temperature fields for unsteady thermocapillary convection in thin liquid films Convection ; Silicone oil ; Particle image velocimetry ; Flow (mathematics) ; Liquid crystal ; Flow velocity ; Crystal growth ; Fluid dynamics ; Vortex ; Temperature measurement Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Yellam Naidu Kottavalasa | Andrea Battaglia | Giovanni Bevilacqua | Gianni Marchetti | Andrea Salfinger | Lauro Snidaro
Source: Process Safety and Environmental Protection (article, 2026-01-21)
Field: Materials Science — Biomaterials

Attention-based neural network fusion for fouling prediction in Ethylene-Vinyl Acetate heat exchangers Fouling ; Heat exchanger ; Artificial neural network ; Fusion Calcium Carbonate Crystallization and Inhibition ; Membrane Separation Technologies ; Hydraulic Fracturing and Reservoir Analysis
Authors: Ruben Rodriguez-Madrid | Jacob Brian Holmes | Lyndon Emsley
Source: Angewandte Chemie International Edition (article, 2026-02-24)
Field: Chemistry — Spectroscopy

Rapid Assignment of Chemical Shifts From Crystal Structures in Solid‐State NMR Chemical shift assignment in solid-state nuclear magnetic resonance (NMR) is a challenging process that usually relies on a set of 1D and 2D experiments to determine the assignment by establishing connectivities along the covalent backbone. A Bayesian probabilistic assignment method was recently introduced based on a fragment analysis using a database of chemical shifts. Here, we propose a fast 3D structure validation method that utilizes predictions from a crystal structure as a starting point for Bayesian probabilistic chemical shift assignment. We demonstrate the approach with improved confidence in the <sup>1</sup>H and <sup>13</sup>C assignments for the structures of cocaine and Atuliflapon, and finally Lorlatinib which has Z' = 2. Probabilistic logic ; Crystal structure ; Bayesian probability ; Set (abstract data type) ; Chemical shift ; Crystal structure prediction ; Bayesian network ; Process (computing) ; Crystal (programming language) Advanced NMR Techniques and Applications ; X-ray Diffraction in Crystallography ; NMR spectroscopy and applications
Authors: Antoniy A. Kladiev | E. V. Uspenskaya | Mikhail G. Baryshev | В. А. Ивлев | Vasilii G. Vasil’ev | S. S. Barsegyan | Ainaz Safdari
Source: Scientia Pharmaceutica (article, 2026-02-05)
Field: Chemistry — Spectroscopy

Spectral Characterization of Prospidium Chloride Using Complementary Analytical Techniques The clinical efficacy of chemotherapy against rapidly proliferating cells stimulates both the development of new agents and the reassessment of established drugs. Spectroscopic methods (UV, FT-IR, and 1H NMR) were applied to characterize prospidium chloride and related substances. The FT-IR spectrum of prospidium chloride, arising from vibrational transitions within the alkyl fragments of the dispirotripiperazinium cation, is reported with band assignments. Electronic transitions between molecular orbitals are analyzed using quantum–mechanical selection rules (Laporte and spin selection rules). The n→σ* transition (ΔS = 0) corresponds to the absorption maximum at λmax = 282 ± 0.40 nm (ε = 3.89 ± 0.08 L·mol−1·cm−1). A 1H NMR spectrum (700 MHz) was used to assign chemical shifts δ (ppm), J-coupling constants (Hz), and gauche conformational features of prospidium chloride and its dihydroxy and epoxy impurities. Quantitative 1H NMR (qNMR) was applied to determine the content of the active pharmaceutical ingredient and related substances. The methods provide complementary structural information for the characterization of prospidium chloride. Characterization (materials science) ; Chloride ; Absorption spectroscopy ; Active ingredient ; Molecular orbital ; Atomic orbital ; Proton NMR ; Chemical shift ; Alkyl Molecular spectroscopy and chirality ; Seaweed-derived Bioactive Compounds ; Nonlinear Optical Materials Research