jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tom Demeyere | Husn U. Islam | Tom Ellaby | Misbah Sarwar | David Thompsett | Chris‐Kriton Skylaris
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles Understanding the impact of oxidation on the reactivity and performance of Pt nanoparticles (NPs) is crucial for developing durable and efficient catalysts. In this study, we investigate the oxidation process of a realistic Pt NP using a multistep approach combining computational methods (ReaxFF, MACE-MP-0, and DFT) with experimental techniques (XRD, TEM, and EXAFS). Our workflow aims to measure oxidation extent, compare different computational models, analyze electronic structure changes, and provide guidance for selecting appropriate computational models in catalytic atomistic studies. We perform hybrid MD-MC simulations using ReaxFF which reveal significant oxidation with oxygen penetrating deep into the core at high oxygen partial pressure, with the formation of detached small cluster oxide Pt<sub>6</sub>O<sub>8</sub> species. We investigate the plausibility of these configurations and possible degradation mechanism by carrying out XRD, TEM, and EXAFS measurements on samples of various average particle sizes. Experimental measurements show partial agreement with our simulations in terms of coordination numbers, bond distances, oxygen fractional occupancy and onset/place-exchange potentials. Despite these agreements, we find poor matches between the binding energies calculated by ReaxFF and DFT, casting doubt on the predictive power of ReaxFF and the existence of Pt<sub>6</sub>O<sub>8</sub> species. In contrast, the universal MACE-MP-0 model shows significant improvement in the prediction of energetics. Comparing these force fields with DFT calculations on oxidized and non-idealized systems is essential for understanding the limitations of such models in predicting catalytically relevant properties at high potentials and was previously unexplored in the literature. Our study provides a foundation for understanding the complex interplay between nanoparticle structure, oxidation state, and catalytic performance, aiming to guide the rational design of advanced catalytic materials through atomistic modeling. Platinum ; Platinum nanoparticles ; Nanoparticle ; Scale (ratio) ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Catalysis ; Engineering ; Physics ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Advanced Memory and Neural Computing
Authors: Shilin Bo | Yang Xiang | Qiong Xiang | Li Li | Xun Huang | Zidong Wei
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Promotion or suppression of hydrogen evolution activity? The competition between sodium cations and quaternary ammonium ions at the metal/water interface Quaternary ammonium salts (QASs) are frequently utilized to modulate the structure of the cathodic electric double layer in processes such as water electrolysis and hydrogenation reactions. However, literature reports have shown that QASs can both suppress and promote hydrogen evolution activity, yet the underlying mechanisms remain incompletely understood. In this study, we experimentally observed that the presence of QASs alone accelerates hydrogen evolution compared to NaOH solutions. Conversely, when the QAS is combined with Na<sup>+</sup> or H<sup>+</sup>, it inhibits hydrogen evolution. <i>Ab initio</i> molecular dynamics simulation and surface-enhanced infrared absorption spectroscopy results indicate that Na<sup>+</sup> ions disrupt the hydrogen bond network at the interface, leading to a disorder in the water chain arrangement. In contrast, QASs enhance the hydrogen bond network, thereby facilitating the hydrogen evolution reaction. However, coexistence of Na<sup>+</sup> and QASs leads to hydration competition, creating gaps in the hydrogen bond network near the surface and impeding hydrogen transport. These findings enhance our understanding of QASs in hydrogen evolution and guide future interface modulation strategies. Ammonium ; Promotion (chess) ; Sodium ; Metal ; Interface (matter) ; Chemistry ; Ion ; Competition (biology) ; Metal ions in aqueous solution ; Inorganic chemistry ; Hydrogen ; Quaternary ; Biology ; Ecology ; Molecule ; Organic chemistry ; Political science Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies ; Mass Spectrometry Techniques and Applications
Authors: Ruoyang Li | Jie Zhao | You‐Lin Qiao | Xiaoyan Liu | Shiliang Mei
Source: Nanomaterials (review, 2025-09-16)
Field: Materials Science — Materials Chemistry

Multifunctional Colloidal Quantum Dots-Based Light-Emitting Devices for On-Chip Integration Colloidal quantum dots (CQDs) have attracted significant attention in optoelectronics due to their size-tunable bandgap, high photoluminescence quantum yield, and solution processability, which enable integration into compact and energy-efficient systems. This review consolidates recent progress in multifunctional CQD-based light-emitting devices and on-chip integration strategies. This review systematically examines fundamental CQD properties (quantum confinement, carrier dynamics, and core-shell heterostructures), key synthesis methods including hot injection, ligand-assisted reprecipitation, and microfluidic flow synthesis, and device innovations such as light-emitting field-effect transistors, light-emitting solar cells, and light-emitting memristors, alongside on-chip components including ongoing electrically pumped lasers and photodetectors. This review concludes that synergies in material engineering, device design, and system innovation are pivotal for next-generation optoelectronics, though challenges such as environmental instability, Auger recombination, and CMOS compatibility require future breakthroughs in atomic-layer deposition, 3D heterostructures, and data-driven optimization. Quantum dot ; Microfluidics ; Photoluminescence ; Auger effect ; Quantum ; Quantum technology ; Laser ; Compatibility (geochemistry) Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Feng Qian | Xianguo Liu | Rui Cui | Kan Wang | Chao Wang | Xiong Bao | Dongsheng Dong | Mengni Zhou | Zunhua Zhang | Xiaofeng Guo | Jiannong Wang
Source: Advanced Composites and Hybrid Materials (article, 2025-01-07)
Field: Materials Science — Materials Chemistry

Corrosive study of B10/B30 copper-nickel alloys coupled pipeline in static seawater Seawater ; Copper ; Nickel ; Pipeline (software) ; Metallurgy ; Materials science ; Geology ; Engineering ; Oceanography ; Mechanical engineering Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Electrodeposition and Electroless Coatings
Authors: Xin Zhang | Xuefeng Bai | Yi Li | Ya-Bo Xie | Rong Zhang | Da‐Yu Chen | Jianyu Zhang | Na Xing | Jian‐Rong Li
Source: AIChE Journal (article, 2025-02-05)
Field: Chemistry — Inorganic Chemistry

An atomically economical and environmentally benign approach for the scalable synthesis of rare‐earth <scp>metal‐organic framework</scp> catalysts Abstract Metal–organic frameworks (MOFs), as an emerging class of porous materials, demonstrated substantial potential for applications in chemical engineering processes. However, their production often generates significant waste including ionic residues and organic solvents, posing considerable environmental concerns. Herein, we report the environmentally benign MOF synthesis with metal oxides precursors, yielding water as the exclusive by‐product. This approach not only enhances atom economy but also promotes solvent recycling by preventing anion accumulation, significantly reducing waste generation. The synthesis can be easily scaled up in a 10‐L reactor with an impressive space–time yield of 608 kg·m −3 ·day −1 . Furthermore, MOF‐76(Y) was implemented in a reactor for catalytic cycloaddition reaction at kg‐scale. Through optimization of the interfacial contact between CO 2 and the reaction liquid phase, a yield of 96.7% was achieved under mild conditions. This work demonstrates a rare example of scalable and sustainable synthesis of MOF materials coupled with catalysis implementation at kilogram scale. Rare earth ; Catalysis ; Scalability ; Organic synthesis ; Earth (classical element) ; Metal ; Environmentally friendly ; Materials science ; Environmental science ; Process engineering ; Chemical engineering ; Chemistry ; Nanotechnology ; Computer science ; Biochemical engineering ; Organic chemistry ; Engineering ; Metallurgy ; Physics ; Database Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Advanced Nanomaterials in Catalysis
Authors: Yu-Chian Soong | Yi Li | Yang Ming Fu | Jincheng Tong | Shiqi Huang | Xun Zhang | E. Griffin | Eli Hoenig | M. Alhashmi | Daniel Bahamón | Zhong Jin | Alex Summerfield | R. N. Costa Filho | Cem Sevik | Roman Gorbachev | Erik C. Neyts | Lourdes F. Vega | F. M. Peeters | M. Lozada-Hidalgo
Source: Nature Communications (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

Mechanism of the electrochemical hydrogenation of graphene The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a reduction reaction in which proton adsorption competes with the formation of H<sub>2</sub> molecules via an Eley-Rideal process. Graphene's electrochemical hydrogenation is up to 10<sup>6</sup> times faster than alternative hydrogenation methods and is fully reversible via the oxidative desorption of protons. We demonstrate that the proton reduction rate in defect-free graphene can be enhanced by an order of magnitude by the introduction of nanoscale corrugations in its lattice, and that the substitution of protons for deuterons results both in lower potentials for the hydrogenation process and in a more stable compound. Our results pave the way to investigating the chemisorption of ions in 2D materials at high electric fields, opening a new avenue to control these materials' electronic properties. Graphene ; Electrochemistry ; Chemisorption ; Desorption ; Molecule ; Adsorption Graphene research and applications ; 2D Materials and Applications ; Hydrogen Storage and Materials
Authors: Gustavo T. Feliciano | Alexander A. Auer
Source: The Journal of Physical Chemistry A (article, 2025-02-03)
Field: Chemistry — Electrochemistry

Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for p<i>K</i><sub>a</sub> and Redox Potentials of Transition Metal Compounds and Catalyst Models In this work, we study the possibility to extend electronic structure simulations for electrocatalysis by explicit solvation models. In previous work, we proposed a simulation scheme that explicitly includes the effects of pH and electrochemical potential in density functional theory (DFT) simulations with implicit solvation. Based on calculations of protonation and oxidation reactions, the pH and electrochemical potential can be included given appropriate reference values. In this work, we compute the p<i>K</i><sub>a</sub> values and oxidation potentials for a series of transition metal aquo complexes and compare the results including implicit, explicit static and explicit dynamic (AIMD) models for the aqueous solvent and compare vs experimental p<i>K</i><sub>a</sub> and redox potential data. This allows the construction of a p<i>K</i><sub>a</sub>/redox potential scale that can in principle be extrapolated to the simulation of other transition metal-based materials. An explicit dynamic solvent model is then proposed and applied to a model system for iridium oxide-based catalysts for the oxygen evolution reaction. We outline the advantages and disadvantages of the different approaches and demonstrate that, at the expense of a larger computational effort, the microsolvation environment of a given model can be described in a robust way using a limited amount of solvent molecules and AIMD. Especially for reactions in which water is solvent and reactant like the oxygen evolution reaction (OER) or oxygen reduction reaction (ORR), this model provides a more detailed and complete description that can be exploited in mechanistic studies. Redox ; Solvation ; Catalysis ; Transition metal ; Chemistry ; Computational chemistry ; Inorganic chemistry ; Physical chemistry ; Ion ; Organic chemistry Electrochemical Analysis and Applications ; Free Radicals and Antioxidants ; Electrocatalysts for Energy Conversion
Authors: Zichao Rong | Zihao Chen | Phuc Luong | Saumil Chheda | H. T. Nhan Luong | Zhiling Zheng | Kevin Greco | Abdullah A. Alghamdi | K. Huyen Bui | Théo Jaffrelot Inizan | Tùng Nguyen-Dang | Hieu H. Pham | Dung D. Le | Joachim Sauer | Thi Viet Bac Phung | Jennifer Chayes | Christian Borgs | Mario Boley | Laurent El Ghaoui | Omar M. Yaghi
Source: Nature Synthesis (article, 2025-11-25)
Field: Chemistry — Inorganic Chemistry

Algorithmic iterative reticular synthesis of zeolitic imidazolate framework crystals Abstract The discovery of crystalline reticular materials remains largely trial-and-error despite their societal importance. We introduce our algorithmic iterative reticular synthesis (AIRES) cycle, which integrates automated synthesis, image recognition, single-crystal X-ray diffraction and, crucially, customized algorithmic decision-making, to maximize distinct crystal discoveries rather than optimizing single targets. Demonstrated on zeolitic imidazolate frameworks (ZIFs), AIRES achieves twice the discovery rate of random exploration, crystallizing 10 new linkers into diverse ZIF topologies and expanding the single-linker Zn-ZIF library by one-third. By transforming reticular synthesis from an empirical process to a systematic exploration, AIRES provides a scalable and efficient blueprint for accelerating materials discovery. Zeolitic imidazolate framework ; Network topology ; Imidazolate ; Reticular connective tissue ; Scalability ; Crystal (programming language) ; Iterative and incremental development ; Quasiperiodic function Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Calcium Carbonate Crystallization and Inhibition
Authors: Qikun Yang | Jinxin Huang | Li Zhang | Nurbek N. Kurbonov | Shengrui Zhou
Source: Materials (article, 2025-09-22)
Field: Materials Science — Polymers and Plastics

Molecular Dynamics Study on Silane Coupling Agent Grafting to Optimize the Interfacial Microstructure and Physical Properties of Polyimide/Nano-Si3N4 Composites Polyimide (PI) is widely used in aerospace, electronic packaging, and other fields due to its excellent dielectric and thermophysical properties. However, the performance of traditional PI materials under extreme conditions has become increasingly inadequate to meet the growing demands. To address this, this study designed a PI/Nano-Si<sub>3</sub>N<sub>4</sub> advanced composite material and, based on molecular dynamics simulations, thoroughly explored the influence of silane coupling agents with different grafting densities on the interfacial microstructure and their correlation with the overall material's physical properties. The results show that when the grafting density is 10%, the interfacial bonding of the PI/Nano-Si<sub>3</sub>N<sub>4</sub> composite is optimized: non-bonded interaction energy increases by 18.4%, the number of hydrogen bonds increases by 32.5%, and the free volume fraction decreases to 18.13%. These changes significantly enhance the overall performance of the material, manifested by an increase of about 30 K in the glass transition temperature and a 49.5% improvement in thermal conductivity compared to pure PI. Furthermore, the system maintains high Young's modulus and shear modulus in the temperature range of 300-700 K. The study reveals that silane coupling agents can effectively enhance the composite material's overall performance by optimizing the interfacial structure and controlling the free volume, providing an efficient computational method for the design and performance prediction of advanced high-performance PI composites. Microstructure ; Composite number ; Molecular dynamics ; Polyimide ; Glass transition ; Dielectric ; Coupling (piping) ; Grafting Synthesis and properties of polymers ; Dielectric materials and actuators ; Tribology and Wear Analysis
Authors: Ercan Aydoğmuş | Cenk Yanen | Celal Kıstak
Source: Applied Sciences (article, 2025-01-21)
Field: Materials Science — Polymers and Plastics

Advancing Sustainable Materials: Synthesis and Analysis of Polyurethane Biocomposites from Hydrogenated Safflower Oil The growing demand for sustainable and environmentally friendly materials has highlighted the need for innovative alternatives to traditional plastics and composites. This study explores the development of polyurethane-based biocomposites synthesized using hydrogenated safflower oil (HSO), hydrogen gas, and a nickel catalyst. Safflower oil was hydrogenated via a catalytic hydrogenation mechanism, transforming carbon–carbon double bonds into saturated fatty acids. The process, optimized using response surface methodology (RSM), was conducted at 225 °C, 8 atmospheres, and 6 h, achieving a yield of 67%. Hydrogenation improved the physical and chemical properties of the biocomposites. Biocomposites were synthesized by combining HSO with methylene diphenyl diisocyanate (MDI) as a crosslinker. Optimal performance was observed at 2.5% HSO content, enhancing material properties. However, higher HSO content negatively affected biocomposite density and hardness, and surface morphology analyses revealed that increased HSO content led to irregular pore structures. These findings underscore the balance required in material composition to achieve optimal performance. This study presents a novel approach to producing hydrogenation-modified HSO-based biocomposites, providing an eco-friendly and sustainable alternative for industries such as packaging, construction, and automotive applications. The advancements contribute to reducing environmental impact and enhancing the performance of renewable material technologies. Materials science ; Polyurethane ; Polymer science ; Business ; Pulp and paper industry ; Composite material ; Engineering Polymer composites and self-healing
Authors: Jonathan Luke Stoll | May Paul | Lyle C. Pritchett | A.M. Vaysburd R.M. Snover | Lilia M. Woods | Subin Antony Jose | Pradeep L. Menezes
Source: Materials (review, 2025-10-17)
Field: Materials Science — Materials Chemistry

Tribology of MXene Materials: Advances, Challenges, and Future Directions MXenes, an emerging class of two-dimensional (2D) transition metal carbides, nitrides, and carbonitrides, have demonstrated exceptional potential in tribology: the study of friction, wear, and lubrication. Their remarkable mechanical strength, thermal stability, and tunable surface chemistry make them ideal candidates for solid lubricants, lubricant additives, and protective coatings in mechanical systems. This review comprehensively examines the tribological performance of MXenes under diverse environmental conditions, including high temperatures, vacuum, humid atmospheres, and liquid lubricants. A particular emphasis is placed on the influence of surface terminations (-OH, -O, -F) on friction reduction and wear resistance. Additionally, we discuss strategies for enhancing MXene performance through hybridization with polymers, nanoparticles, and ionic liquids, enabling superior durability in applications ranging from micro/nano-electromechanical systems (MEMS/NEMS) to aerospace and biomedical devices. We also highlight recent advances in experimental characterization techniques and computational modeling, which provide deeper insights into MXene tribomechanics. Despite their promise, key challenges such as oxidation susceptibility, high synthesis costs, and performance variability hinder large-scale commercialization. Emerging solutions, including eco-friendly synthesis methods and optimized composite designs, are explored as pathways to overcome these limitations. Overall, MXenes represent a transformative avenue for developing next-generation tribological materials that combine high efficiency, sustainability, and multifunctionality. Continued research and innovation in this field could unlock groundbreaking advancements across industrial and engineering applications. MXenes ; Tribology ; Lubricant ; Durability ; Aerospace ; Surface engineering ; Metalworking MXene and MAX Phase Materials ; Metal and Thin Film Mechanics ; Tribology and Wear Analysis
Authors: José Luís Velázquez‐Libera | Rodrigo Recabarren | David Adrian Saez | Carlos Fernández‐del Castillo | J. Javier Ruiz‐Pernía | Iñaki Tuñón | Esteban Vöhringer‐Martinez
Source: Journal of Computational Chemistry (article, 2025-07-14)
Field: Chemistry — Inorganic Chemistry

Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes Enzymatic hydride transfer reactions play a crucial role in numerous metabolic pathways, yet their accurate computational modeling remains challenging due to the trade-off between accuracy and computational efficiency. Ideally, molecular dynamics simulations should sample all enzyme configurations along the reaction path using post-Hartree-Fock or DFT QM/MM electrostatic embedding methods, but these are computationally expensive. Here, we introduce a simple approach to improve the third-order density functional tight binding (DFTB3) semi-empirical method to model hydride transfer reactions in enzymes. We identified deficiencies in DFTB3's description of the potential energy surface for the hydride transfer step in Crotonyl-CoA Carboxylase/Reductase (Ccr) and developed a systematic methodology to address these limitations. Our approach involves modifying DFTB3's repulsive potential functions using linear combinations of harmonic functions, guided by analysis of C-H and C-C distance distributions along the reaction path. The optimized DFTB3 Hamiltonian significantly improved the description of the hydride transfer reaction in Ccr, reproducing the reference DFT activation barrier within 0.1 kcal/mol. We also addressed the transferability of our method by applying it to another hydride transfer reaction bearing the 1,4-dihydropyridine motif but exhibiting distinct structural features of the reactant, as well as the hydride transfer reaction in Dihydrofolate Reductase (DHFR). In both cases, our adapted DFTB3 Hamiltonian correctly reproduced the DFT reference and experimentally observed activation barriers. The low computational cost and transferability of our method will enable more accurate and efficient QM/MM molecular dynamics simulations of hydride transfer reactions, potentially accelerating research in enzyme engineering and drug design. Hydride ; Chemistry ; Computational chemistry ; Transferability ; Hamiltonian (control theory) ; Density functional theory ; Molecular dynamics ; Reaction coordinate ; Computer science ; Mathematics ; Hydrogen Metal-Catalyzed Oxygenation Mechanisms ; Protein Structure and Dynamics ; CO2 Reduction Techniques and Catalysts