jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yue Wang | Ruochen Wang | Ruiqian Chai | Renkai Ding | Qing Ye | Zeyu Sun | Xiangpeng Meng | Dong Sun
Source: Processes (article, 2025-06-18)
Field: Materials Science — Materials Chemistry

Review of Automotive Thermoelectric Generator Structure Design and Optimization for Performance Enhancement Thermoelectric generator (TEG) has emerged as a critical technology for automotive exhaust energy recovery, yet there is still a lack of reviews analyzing automotive TEG structure design and optimization methods simultaneously. Therefore, this review consolidates structure design and methods for improving thermoelectric conversion efficiency, focusing on three core components: thermoelectric module (TEM), heat exchanger (HEX), and heat sink (HSK). For TEM, research and development efforts have primarily centered on material innovation and structural optimization, with segmented, non-segmented, and multi-stage configurations emerging as the three primary structural types. HEX development spans external geometries, including plate, polygonal, and annular designs, and internal enhancements such as fin, heat pipe, metal foam, and baffle to augment heat transfer. HSK leverages active, passive, or hybrid cooling systems, with water-cooling designs prevalent in automotive TEG for cold-side thermal management. Optimization methods encompass theoretical analysis, numerical simulation, experimental testing, and hybrid methods, with strategies devised to balance computational efficiency and accuracy based on system complexity and resource availability. This review provides a systematic framework to guide the design and optimization of automotive TEG. Automotive industry ; Thermoelectric generator ; Heat sink ; Mechanical engineering ; Heat exchanger ; Thermoelectric effect ; Heat transfer enhancement ; Automotive engineering ; Computer science ; Materials science ; Heat transfer ; Process engineering ; Engineering ; Heat transfer coefficient ; Aerospace engineering Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Erum Farooq | Syed Muhammad Osama | Syed Zahid Abbas | Mifra Aqeel
Source: Mechanics Exploration and Material Innovation (article, 2025-02-05)
Field: Materials Science — Biomaterials

Biodegradable Polymers for Process Intensification in Chemical Engineering: Challenges and Innovations Biodegradable polymers represent a transformative advancement in chemical engineering, offering sustainable alternatives to petroleum-based materials. This review explores their role in process intensification, highlighting advancements like nanomaterial integration and bio-based synthesis that enhance thermal and mechanical properties. Specific innovations include embedding nanomaterials such as graphene, carbon nanotubes (CNTs), cellulose nanocrystals, silica nanoparticles, and titanium dioxide (TiO2) to improve durability, conductivity, barrier properties, and photocatalytic activity. These advancements address challenges in high-stress industrial processes. Historical evolution and lifecycle management insights provide context for their application potential. Emerging uses extend beyond separation technologies and bioreactors to include energy storage, advanced catalysis, and environmental remediation. Despite advancements, challenges like high production costs, scalability, and material performance persist. Solutions such as hybrid composites and policy incentives are discussed, emphasizing the pivotal role of biodegradable polymers in achieving sustainability goals. Process (computing) ; Business ; Computer science biodegradable polymer synthesis and properties
Authors: Zahid Nazir | Na Liu | Muhammad Abubaker Khan | Syed Muhammad Kazim Abbas Naqvi | Hui Long | Ziqi Liao | Elena Ushakova | Roman B. Vasiliev | Chang Shuai
Source: Advanced Optical Materials (article, 2025-12-26)
Field: Materials Science — Materials Chemistry

Chirality‐Induced Spin Selectivity in II‐VI and III‐V Semiconductor Nanocrystals: Mechanism, Manipulation, and Application Abstract Chirality‐induced spin selectivity (CISS) enables spin‐polarized charge transport through chiral media without magnetic fields. While extensively studied in organic and biomolecular systems, CISS in semiconductors remains limited, lacking standardized methodologies and mechanistic understanding. II‐VI and III‐V semiconductor nanocrystals (NCs), with tunable band gaps, high optical quality, strong spin‐orbit coupling (SOC) and diverse morphologies, provide an ideal platform for exploring spin‐dependent phenomena. This review highlights fundamental concepts of chirality and its manifestation in nanostructures, distinguishing ligand‐induced and intrinsic chirality in NCs. This work critically integrates recent advances on the microscopic link between chirality and spin selectivity, emphasizing mechanisms such as exciton‐ligand hybridization, and surface/bulk inversion asymmetries that generate Rashba/Dresselhaus effects, leading to interfacial spin‐filtering. This work describes structural control and chiroptical properties of chiral II‐VI/III‐V NCs, discussing factors like morphology, surface defects, and ligand chemistry, while outlining trade‐offs among SOC, optical quality, and device integration. Mechanistic models, including exciton‐ligand hybridization and photonic coupling, explain trends in circular dichroism. Strategies for tuning spin injection, transport, and relaxation are outlined, emphasizing SOC, structural anisotropy, and compositional engineering. This work assesses challenges in integrating chiral NCs into practical devices – including stability, scalability, environmental safety – and highlight opportunities in spin‐LEDs, quantum computation, biosensing, and memory devices. Chirality (physics) ; Semiconductor ; Photonics ; Spin (aerodynamics) ; Coupling (piping) ; Spin engineering ; Work (physics) ; Quantum Quantum Dots Synthesis And Properties ; Magnetism in coordination complexes ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Franck Pigeonneau | Morgane Rondet | Olivier de Lataulade | Elie Hachem
Source: Journal of Non-Crystalline Solids (article, 2025-03-09)
Field: Materials Science — Ceramics and Composites

Physical-informed deep learning prediction of solid and fluid mechanical properties of oxide glasses Oxide ; Materials science ; Artificial intelligence ; Psychology ; Computer science ; Metallurgy Glass properties and applications ; Material Dynamics and Properties ; Thermography and Photoacoustic Techniques
Authors: Byeonghwa Goh | Joonmyung Choi
Source: Small (review, 2025-07-20)
Field: Materials Science — Materials Chemistry

All‐Atomic Computational Perspectives for Understanding Morphable Electric Double Layers: A Review The morphological dynamics of electric double layers (EDLs) play important roles in powering next-generation energy devices. However, because the ions and electrodes that form EDLs exist at the nanometer scale, directly observing the behavior of EDLs through experiments remains a considerable challenge. With the rapid advancement of computational modeling, all-atom molecular dynamics (MD) simulations have become a powerful tool, enabling researchers to track the motion of individual atoms and statistically analyze EDL dynamics across various materials and structural environments. In this regard, this review outlines fundamental methodologies employed to study EDL dynamics using MD simulations and explored their practical applications. This work focuses on bridging the gap between observations and simulations at the nanometer, micrometer, and millimeter scales, offering a methodological perspective on multiscale modeling. The establishment of more advanced MD simulation approaches is expected, which would provide an indispensable tool for the design of next-generation soft electrodes and energy conversion devices. Nanotechnology ; Materials science Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Force Microscopy Techniques and Applications
Authors: Xun Zhou | Yao Zhong | He Li | Chengxin Sun | Guiling Xiao | Hong Luo | Rongfen Ran | Changying Wu | Ting Zhang | Shuiping Ou | Zhong Yong-ke
Source: International Journal of Nanomedicine (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Surface Modification of Wood Activated Carbon by CVD of NH3 to Improve Its Micropore Volume and Adsorption to Carbamazepine NH<sub>3</sub>-CVD modification improves CBZ adsorption on wood activated carbon by increasing micropore volume and enhancing hydrogen bonding, confirming a single-layer adsorption on a heterogeneous surface. Adsorption ; Activated carbon ; Microporous material ; Surface modification ; Volume (thermodynamics) ; Chemical engineering ; Materials science ; Carbamazepine ; Chemistry ; Organic chemistry ; Composite material ; Medicine Graphene research and applications ; Diamond and Carbon-based Materials Research ; Analytical chemistry methods development
Authors: Leticia Adao Gomes | Steven A. Lopez
Source: ChemRxiv (preprint, 2025-05-06)
Field: Chemistry — Organic Chemistry

Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics Photochemical denitrogenation reactions of bicyclic azoalkanes produce strained bicyclic compounds of interest to synthetic organic chemists. We report a computational study on the mechanism of diazabicyclo[2.2.1]heptenes to address long standing mechanistic questions. Indeed, the mechanism of these reactions have been disputed for over six decades. We employed non-adiabatic molecular dynamics (NAMD) simulations combined with state-of-the-art multireference quantum mechanical calculations to understand the photophysical properties and mechanisms of these diazabicyclo[2.2.1]heptenes. The energetically accessible lowest excitations are nNN(σCN) → π* and range from 3.94 – 3.97 eV. From the >292 trajectories, the reaction proceeds through a dynamically concerted but asynchronous denitrogenation reactions. One σCN bond breaks along the S1-surface; the other σCN breaks after hopping to the S0. We identified two clusters of S₁/S₀ surface hopping points from these trajectories. In the first cluster, the methylene bridge is fully inverted relative to the reactant geometry. In the second cluster, the inversion is only partial, with one of the carbon atoms in the methylene bridge inverted relative to the reactant. We identified each cluster's corresponding minimum energy conical intersection (MECI), indicating at least two possible S1/S0-MECIs. Our dynamics simulations illustrate that inversion begins in the excited state immediately after the first σCN bond breaks. This inversion is driven by the atomic momenta acquired after the bond breaks. These dynamical effects promote the formation of the inverted housane, thereby explaining the observed selectivities. A minority of trajectories undergo thermal conversion in the ground state, producing the minor retained housane product from inverted housane. Heptene ; Stereoselectivity ; Adiabatic process ; Chemistry ; Dynamics (music) ; Molecular dynamics ; Photochemistry ; Computational chemistry ; Chemical physics ; Physics ; Organic chemistry ; Thermodynamics ; Bicyclic molecule ; Catalysis Radical Photochemical Reactions ; Fluorine in Organic Chemistry ; Chemical Reaction Mechanisms
Authors: Stuart C. D. Kennington | Mou Mandal | Roger Monreal‐Corona | Arijit Saha | Albert Poater | Anna Roglans | Anna Pla‐Quintana
Source: ACS Catalysis (article, 2025-08-15)
Field: Chemistry — Organic Chemistry

Head-to-Tail Selective [2 + 2 + 2] Cycloadditions of Bisallenes Enabled by Ligand-Free Nickel(0) A ligand-free Ni(0) catalyst enables highly chemo- and regioselective [2 + 2 + 2] cycloadditions between 1,5-bisallenes and acetylenes, affording 6,6-fused hexahydroisoquinoline frameworks under mild conditions. DFT studies reveal that head-to-tail selectivity arises from competing oxidative cyclization pathways with metallacycle geometry dictating product formation. This work highlights how simple nickel complexes can achieve precise molecular construction without the need for ancillary ligands. Nickel ; Ligand (biochemistry) ; Catalysis ; Chemistry ; Head (geology) ; Organic chemistry ; Biochemistry ; Biology Catalytic Alkyne Reactions ; Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods
Source: International Research Journal of Modernization in Engineering Technology and Science (article, 2025-08-20)
Field: Materials Science — Polymers and Plastics

INTERFACE CHEMISTRY TAILORING IN BASALT FIBER–POLYPROPYLENE COMPOSITES FOR ENHANCED THERMAL STABILITY AND RECYCLABILITY IN AUTOMOTIVE CRASH STRUCTURES The demand for lightweight, high-performance, and recyclable materials in the automotive sector is accelerating due to stringent safety regulations, environmental directives, and the push toward sustainable mobility solutions.Basalt fiber-reinforced polypropylene (BF/PP) composites have emerged as promising candidates for crashworthy automotive structures, offering a favorable balance between mechanical performance, thermal stability, and end-of-life recyclability.However, achieving optimal performance in these composites is often limited by weak interfacial adhesion between the hydrophilic basalt fibers and the hydrophobic polypropylene matrix, leading to compromised energy absorption and reduced structural integrity under high-impact and elevated-temperature conditions.This work investigates the role of interface chemistry tailoring in enhancing the thermal stability, crash energy dissipation, and recyclability of BF/PP composites.Surface functionalization of basalt fibers through silane coupling agents, plasma treatments, and polymergrafted interlayers is systematically explored to improve chemical compatibility and interfacial bonding.Thermomechanical and impact characterization, including dynamic mechanical analysis (DMA), thermogravimetric analysis (TGA), and instrumented drop-weight impact testing, is performed to quantify performance improvements.Microstructural analysis via scanning electron microscopy (SEM) reveals the suppression of fiber-matrix debonding and improved stress transfer efficiency.Results show that optimized interfacial chemistry increases thermal stability by up to 20 C, enhances specific energy absorption during simulated crash events by over 25%, and maintains recyclability through melt reprocessing without significant degradation in mechanical properties.These findings underscore the potential of chemically engineered interfaces to advance BF/PP composites as sustainable, high-performance materials for automotive crash structures, aligning with circular economy principles and next-generation vehicle design requirements. Polypropylene ; Composite material ; Basalt fiber ; Materials science ; Thermal stability ; Crash ; Automotive industry ; Thermal ; Interface (matter) ; Fiber ; Engineering ; Computer science ; Chemical engineering Natural Fiber Reinforced Composites ; Transportation Safety and Impact Analysis ; Fiber-reinforced polymer composites
Authors: Kevin P. Hickey | Margaret MacDonell | Kurt Picel
Source: Environmental Toxicology and Chemistry (article, 2025-01-23)
Field: Chemistry — Spectroscopy

Quantum chemically calculated Abraham parameters for quantifying and predicting polymer hydrophobicity The leakage and accumulation of plastic in the environment is a significant and growing problem with numerous detrimental impacts and has led to a push toward the design and development of more environmentally benign materials. To this end, we have developed a quantum chemistry-based model for predicting the mobility of polymer materials from molecular structure. Hydrophobicity is used as a surrogate for mobility given that hydrophobic interactions drive much of the partitioning of contaminants in and out of various environmentally relevant compartments. To model polymer hydrophobicity, we adjusted a previously developed Quantum Chemically Calculated Abraham Parameter model to calculate Abraham parameters of small molecules from molecular structure information. The resulting model predicted the octanol-water partition coefficient (KOW) of polymer repeating units with a root mean square error (RMSE) of 0.48 (log scale). Additionally, the hydrophobicity of high molecular weight polymer materials was captured through solubility parameters and Nile red staining experiments from the literature and predicted with RMSEs of 1.21 (J/cc)0.5 and 3.42 nm, respectively. Finally, to test the environmental applicability of the model, the relative adsorption capacity of three polymers was predicted and used to unify sorption isotherms across multiple sorbates and polymer sorbents. Polymer ; Chemistry ; Environmental chemistry ; Organic chemistry Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Environmental Chemistry and Analysis
Authors: Sivakumar DUDurairajRAIRAJ | Durairaj Siva
Source: Zastita materijala (article, 2025-08-27)
Field: Materials Science — Polymers and Plastics

Advancements and challenges in self-healing coatings for sustainable smart materials in industry applications This review examines the developing fields of self-healing coatings and smart materials, emphasizing how they have the potential to transform a number of sectors by improving efficiency, sustainability, and durability. A growing number of self-healing coatings incorporate smart materials, which react to environmental stimuli like temperature, pressure, and electric fields, allowing damage to be repaired without the need for outside assistance. Even with some improvements in self-healing processes, there is still a great deal to learn about the long-term functionality and real-world uses of these materials, especially when paired with cutting-edge technology like nanomaterials. The most recent studies on self-healing coatings are summarized in this study, which also offers insights into the mechanisms underlying these advancements, such as vascular systems, reversible chemical bonding, and microencapsulation. It also emphasizes the various ways that smart materials are being used in sectors including construction, automotive, healthcare, and aerospace, showcasing their potential to save maintenance costs and enhance sustainability in general. This study discusses current issues and suggests future lines of inquiry that may propel the development and commercialization of these technologies for practical uses. Commercialization ; Sustainability ; Smart material ; Sustainable development ; Emerging technologies Polymer composites and self-healing ; Lignin and Wood Chemistry ; Corrosion Behavior and Inhibition
Authors: Yulin Sun | Leon Mishnaevsky | Katharina Koschek | Florian Sayer
Source: Coatings (article, 2025-09-10)
Field: Materials Science — Polymers and Plastics

Self-Repairing Polyurethane–Urea Coating for Wind Turbine Blades: Modeling and Analysis This study investigates a UDETA-modified polyurethane–urea (PUU) self-healing coating for wind turbine blades, focusing on its ability to autonomously repair surface erosion damage under realistic environmental conditions. A multiphysics finite element model was developed to couple temperature, moisture, and stress effects on crack healing, and a Gaussian process regression (GPR) model was trained on 35 experimental data points to predict the mobile fraction and healing thresholds with high accuracy (R2 = 0.79, MAE = 0.059). The diffusion coefficient of water in the PUU matrix was determined as 11.03 × 10−7 mm2/s, and stress-driven moisture accumulation at crack tips was shown to accelerate crack healing. Erichsen cupping test simulations were conducted to reproduce experimental crack patterns, demonstrating brittle behavior in dehydrated coatings with a Young’s modulus of 50 MPa and critical principal strains of 0.48. An exponential healing function was incorporated into the computational model and validated against experiments, predicting significant crack healing within 24 h of humidity exposure. These findings provide quantitative design criteria for self-healing coatings, enabling the selection of UDETA content, thickness, and curing strategies to extend wind turbine blade service life while reducing maintenance costs. Turbine ; Finite element method ; Coating ; Brittleness ; Service life ; Multiphysics ; Turbine blade ; Exponential function ; Modulus Polymer composites and self-healing ; Surface Modification and Superhydrophobicity ; Flame retardant materials and properties
Authors: Tansu Sezer Kaya | Kadir Turhan
Source: Bulletin of the Chemical Society of Ethiopia (article, 2025-03-21)
Field: Chemistry — Organic Chemistry

The synthesis of biologically active pyrazolo[3,4-b]pyridine and pyrido[2,3-d]pyrimidine derivatives . In this study, firstly, benzylidene derivatives were obtained by Knoevenagel condensation using various aryl aldehydes and malononitrile in the presence of ethanol and then these differently substituted benzylidene compounds were substituted with 5-amino-3-methyl-1-phenylpyrazole and 6-amino-1-amino-1-phenylpyrazole, respectively, 3-dimethyluracil and ytterbium(III) trifluoromethane-sulfonate [Yb(OTf)3] or acetic acid catalyzed pyrazolo[3,4-b]pyridine and pyrido[2,3-d]pyrimidine derivatives were synthesized (5a-5i), and the structures of these compounds, which were purified by different methods, were elucidated by spectroscopic methods such as FTIR, 1H-NMR, 13C-NMR and GS-MS. In our study, compounds 3a, 5a and 5c were synthesized for the first time. In addition, Yb(OTf)3, one of the metal catalysts considered environmentally friendly catalysts, was used in this research. The genotoxic and antigenotoxic properties of the synthesized compounds were investigated in vitro using Ames Salmonella/microsome mutagenicity assay in the concentration range of 0.2-1.0 mM/plate. The results revealed that none of the compounds were mutagenic on three different Salmonella typhimurium strains up to the highest tested concentration. Moreover, in our study, 5a, 5e, 5f and 5h showed significant antigenotoxic effects ranging from moderate to strong against mutagen-induced DNA damage at relatively higher doses. KEY WORDS: Prido[2,3-d]pyrimidine, Pyrazolo[3,4-b]pyridine, Heterocyclic compounds, Benzylidene derivatives Bull. Chem. Soc. Ethiop. 2025, 39(6), 1201-1212. DOI: https://dx.doi.org/10.4314/bcse.v39i6.14 Chemistry ; Pyrimidine ; Pyridine ; Biological activity ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry ; In vitro Synthesis and Characterization of Heterocyclic Compounds
Authors: Qunhao Zhang | Jun Xiao | Dongjiang Niu | Zhixin Zhang | S. Ding | Zhen Li
Source: Bioinformatics (article, 2025-07-30)
Field: Materials Science — Materials Chemistry

Geometry-Complete Latent Diffusion Model for 3D Molecule Generation Our codes and data are all provided at: [https://github.com/charlotte0104/GCLDM-for-3d-molucule-generation], and [https://zenodo.org/records/15773195]. Computer science ; Feature (linguistics) ; Autoencoder ; Diffusion ; Algorithm ; Diffusion equation ; Generative model ; Theoretical computer science ; Geometry ; Generative grammar ; Artificial intelligence ; Mathematics ; Deep learning ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics