jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhi Li | Huiju Lee | Chris Wolverton | Yi Xia
Source: npj Computational Materials (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

High-throughput computational framework for high-order anharmonic thermal transport in cubic and tetragonal crystals Accurate first-principles prediction of lattice thermal conductivity (κL) remains challenging in identifying materials with extreme thermal behavior. While the harmonic approximation with three-phonon scattering (HA + 3ph) is now routine, reliable κL prediction often requires higher-order anharmonic effects, including self-consistent phonon renormalization, three- and four-phonon scattering, and off-diagonal heat flux (SCPH + 3, 4ph + OD). We present a state-of-the-art high-throughput workflow that unifies these effects and apply it to 773 cubic and tetragonal crystals spanning diverse chemistries and structures. From 562 dynamically stable compounds, we assess the hierarchical impacts of higher-order anharmonicity. For around 60% of materials, HA + 3ph predictions closely match those from SCPH + 3, 4ph + OD. SCPH generally increases κL, by over 8 times in extreme cases, whereas four-phonon scattering universally suppresses κL, sometimes to 15% of the HA + 3ph value. Off-diagonal contributions are negligible in high-κL systems but can rival diagonal terms in highly anharmonic low-κL compounds. We highlight four case studies, Rb2TlAlH6, Cu3VSe4, CuBr, and KTlCl4, that exhibit distinct extreme behaviors. This work delivers not only a robust workflow for high-fidelity κL dataset but also a quantitative framework to determine when higher-order effects are essential. The hierarchy of κL results, from the HA + 3ph to SCPH + 3, 4ph + OD level, offers a scalable, interpretable route to discovering next-generation extreme thermal materials. Anharmonicity ; Tetragonal crystal system ; Phonon ; Diagonal ; Scattering ; Lattice (music) ; Hierarchy Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Expansion and Ionic Conductivity
Authors: Wan Nur Zarifah Wan Azamuddin | Janna Ong Abdullah | Azzreena Mohamad Azzeme | Shafinaz Abd Gani | Rosfarizan Mohamad | Murni Halim | Helmi Wasoh | Zulfazli M. Sobri
Source: Discover Materials (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

A multidimensional review of the applications and implications of quantum dots in modern agriculture Quantum dots (QDs) are nanoscale materials exhibiting quantum confinement effects synthesized from various sources, including semiconductors QDs (e.g., CdSe, PbS), carbon-based materials, MXenes, magnetic QDs, metal oxides, chalcogenides, and perovskites that have unique optical and electronic properties, typically ranging from 1 to 10 nanometers. These properties, including tunable fluorescence, high photostability, and size-dependent emission that greatly influenced by the size, shape, and composition of QDs. Due to their small size, QDs exhibit a high surface-to-volume ratio, where quantum confinement dominates and results in a size-dependent bandgap unlike other bulk materials. Its nanosructure composed of core-shell configurations with specific bandgap alignments such asType-I or Type-II, between the valence band critically influence their optical and electronic properties. QDs are synthesized using either top-down or bottom-up approaches, depending on the desired structure and properties. These synthesis techniques allow for precise control over the size, composition, and functionality of QDs. The QDs evolve in agricultural practices especially semiconductor QDs and carbon quantum dot (CQD) that have significant effects, increased crop yields by 15–40%, enhanced photosynthesis by 56%, and boosted nitrogen uptake by 30%. They help plants tolerate stress by improving root health and water efficiency, aiding sustainable crop production. However, their successful application depends on understanding their uptake mechanisms in plants and addressing concerns related to their toxicity and environmental impact. This review explores the synthesis, applications, and potential risks associated with QDs in agriculture, highlighting their role in advancing sustainable agricultural practices. Quantum dot ; Band gap ; Semiconductor ; Electronic structure ; Sustainable agriculture ; Quantum computer ; Valence (chemistry) ; Quantum Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Pineapple and bromelain studies
Authors: Joonhyeok Park | Tao Li | Yongjin Lee
Source: npj Computational Materials (article, 2025-12-05)
Field: Chemistry — Inorganic Chemistry

PSYMOF: computational workflow enabling systematic post-synthesis modification of metal-organic frameworks PSYMOF is a fully automated computational platform that introduces a new dimension in metal-organic framework (MOF) design by treating post-synthetic modification (PSM) as a tunable design variable. PSYMOF enables functional groups’ systematic and chemically feasible attachment at user-defined substitution levels across predefined bonding sites by integrating cheminformatics, a sterically aware random-walk growth algorithm, and molecular dynamics simulations. To demonstrate its capabilities, we present a comprehensive case study involving the partial functionalization of UiO-66-NH₂ with various functional groups for CO₂/N₂ separation. The simulation results reveal non-monotonic trends in adsorption performance, identifying optimal functionalization levels where enhanced CO₂ affinity balances pore accessibility to maximize separation efficiency. By enabling rapid exploration of the degree of functionalization—an often-overlooked yet critical factor in metal–organic framework (MOF) property tuning—PSYMOF serves as a powerful and generalizable tool for accelerating the discovery and optimization of functionalized porous materials tailored for gas adsorption and separation. Workflow ; Surface modification ; Dimension (graph theory) ; Property (philosophy) ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Zeolite Catalysis and Synthesis
Authors: Xinyi Wang | Peng Peng | Matthew Witman | Vitalie Stavila | Mark D. Allendorf | Hanna Breunig
Source: ChemRxiv (preprint, 2025-04-08)
Field: Materials Science — Materials Chemistry

Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage Metal hydrides (MHs) are promising candidates for hydrogen storage due to their high volumetric energy densities and safety features. Recent developments suggest hydride systems can cycle and operate at pressures and temperatures favorable coupling with fuel cells for stationary long-duration energy storage applications. In this study, we present a conceptual design of a metal hydride-based storage system for backup power (0 to 20 MW supplied over 0 to 100 hours), and benchmark system cost and performance. Leveraging experimental hydrogen absorption and desorption data, we determine the uptake/release of hydrogen across likely pressure and temperature conditions, and estimate the equipment power, upfront capital cost, levelized cost of storage, land footprint, and energy density for a select number of metal hydrides and hypothetical operation scenarios. Our findings indicate that hydride-based storage systems hold significant size advantage in physical footprint, requiring up to 65% less land than the 170-bar compressed gas storage options. Metal hydride systems can be cost competitive with 350-bar compressed gas systems, with TiFe0.85Mn0.05 achieving $0.45/kWh and complex MH Mg(NH2)2-2.1LiH-0.1KH achieving $0.38/kWh, compared to $0.40/kWh for 350 bar compressed gas in the base case scenario. However, these advantages are sensitive to charging and discharging rate requirements, operational cycles and material manufacturing prices. Extending charging times and increasing operating cycles significantly reduce LCOS, especially for complex MHs, making them more competitive for applications with slow charging and long duration energy storage needs. Key strategies to further enhance the competitiveness of MHs include leveraging waste heat from fuel cells, increasing hydrogen uptake, and achieving metal hydride production costs of US$10/kg. Hydrogen storage ; Metal ; Hydrogen ; Environmental science ; Business ; Chemistry ; Materials science ; Metallurgy ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Nuclear Materials and Properties
Authors: Ben McLean | Alister J. Page
Source: Inorganics (article, 2025-04-23)
Field: Materials Science — Materials Chemistry

Carbon Nanomaterials for Advanced Technology Carbon nanomaterials are composed of extended networks of bonded carbon atoms [...] Nanomaterials ; Nanotechnology ; Materials science Carbon Nanotubes in Composites ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Andrew W. Heard | Luca Pesce | Peter Gierth | Simone Adorinni | Tanya K. Ronson | Barbara Rossi | John D. Thoburn | Tomáš Deingruber | Martin Welch | David R. Spring | Silvia Marchesan | Giovanni M. Pavan | Jonathan R. Nitschke
Source: Journal of the American Chemical Society (article, 2025-08-18)
Field: Materials Science — Materials Chemistry

A Dynamic Silver(I) Nanocluster Holds Together a 3 × 3 Self-Assembled Grid Metal ions with well-defined coordination geometries can serve as fixed joints within self-assembled architectures, defining the relative orientations of ligands within higher-order superstructures. The exchange of ligands and metal ions between different positions is slow, involving disruption or distortion. Here we report a series of Ag<sup>I</sup><sub>12</sub>X<sub>4</sub>L<sub>6</sub> 3 × 3 metal-organic grid-like structures, where the core Ag<sup>I</sup><sub>12</sub>X<sub>4</sub> nanocluster is in dynamic motion, with Ag<sup>I</sup> ions moving between different binding sites, with concomitant conformational changes of the organic ligands, which continue to occupy well-defined positions nevertheless. The identity of the incorporated halide anion governs the activation barrier for silver ion exchange, thus enabling rate control in response to two distinct stimuli: by changing the temperature, and by exchanging one halide for another. The dynamic nanocluster within these grids thus provides a new mode of using metal ions in coordination-driven self-assembly, establishing that the mobile Ag<sup>I</sup> ions behave in similar ways to Ag<sup>0</sup> atoms in surface-bound clusters and in silver nanoparticles. The kinetic parameters determined in this work, and the techniques developed to measure them, could serve the scientific community to provide additional insight into dynamic metal nanoclusters. Chemistry ; Nanotechnology ; Grid Nanocluster Synthesis and Applications ; Protein Structure and Dynamics ; Magnetism in coordination complexes
Authors: Jaime Maldonado-Estudillo | Rodrigo Navarro | Ángel Marcos‐Fernández | María Dolores de Dios Caputto | Gustavo Cruz-Jiménez | José E. Báez
Source: Polymers (article, 2025-02-28)
Field: Materials Science — Polymers and Plastics

Experimental Design (24) to Improve the Reaction Conditions of Non-Segmented Poly(ester-urethanes) (PEUs) Derived from α,ω-Hydroxy Telechelic Poly(ε-caprolactone) (HOPCLOH) Aliphatic unsegmented polyurethanes (PUs) have garnered relatively limited attention in the literature, despite their valuable properties such as UV resistance and biocompatibility, making them suitable for biomedical applications. This study focuses on synthesizing poly(ester-urethanes) (PEUs) using 1,6-hexamethylene diisocyanate and the macrodiol α,ω-hydroxy telechelic poly(ε-caprolactone) (HOPCLOH). To optimize the synthesis, a statistical experimental design approach was employed, a methodology not commonly utilized in polymer science. The influence of reaction temperature, time, reagent concentrations, and solvent type on the resulting PEUs was investigated. Characterization techniques included FT-IR, <sup>1</sup>H NMR, differential scanning calorimetry (DSC), gel permeation chromatography (GPC), optical microscopy, and mechanical testing. The results demonstrated that all factors significantly impacted the number-average molecular weight (<i>M</i><sub>n</sub>) as determined by GPC. Furthermore, the statistical design revealed crucial interaction effects between factors, such as a dependence between reaction time and temperature. For example, a fixed reaction time of 1 h, with the temperature varying from 50 °C to 61 °C, did not significantly alter <i>M</i><sub>n</sub>. Better reaction conditions yielded high <i>M</i><sub>n</sub> (average: 162,000 g/mol), desirable mechanical properties (elongation at break > 1000%), low levels of unreacted HOPCLOH in the PEU films (OH/ESTER response = 0.0008), and reduced crystallinity (Δ<i>H</i><sub>m</sub> = 11 J/g) in the soft segment, as observed by DSC and optical microscopy. In contrast, suboptimal conditions resulted in low <i>M</i><sub>n</sub>, brittle materials with unmeasurable mechanical properties, high crystallinity, and significant amounts of residual HOPCLOH. The best experimental conditions were 61 °C, 0.176 molal, 8 h, and chloroform as the solvent (ε = 4.8). Crystallinity ; Differential scanning calorimetry ; Hexamethylene diisocyanate ; Materials science ; Caprolactone ; Polymer chemistry ; Biocompatibility ; Polyurethane ; Polymer ; Solvent ; Gel permeation chromatography ; Reagent ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Copolymer Polymer composites and self-healing ; biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis
Authors: Richard S. Hong | Alessandra Mattei | Mark E. Tuckerman | Ahmad Y. Sheikh
Source: Communications Chemistry (article, 2025-08-05)
Field: Materials Science — Materials Chemistry

3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations ABT-333 and ABT-072 are two potent non-nucleoside NS5B polymerase inhibitors designed for the treatment of the hepatitis C virus (HCV). These structural analogs differ only by a minor substituent change, which disrupts the planarity of the naphthyl group on the ABT-333 compound through the addition of a more flexible trans-olefin substituent. However, this minor change leads to significant differences in their conformational preferences and intermolecular interactions, resulting in a ripple effect with drug development implications, ranging from crystal polymorphism and low aqueous solubility to formulation development challenges. In this article, we demonstrate how a suite of molecular simulation approaches, including crystal structure prediction augmented with a new hydrate CSP algorithm, free-energy perturbation, molecular dynamics (MD) based solubility predictions, and topological assessment to evaluate surface re-crystallization tendencies, provide key atomistic-level insights into the differentiated performance of the two analogs. Through this study, we establish the importance of end-to-end physics-based modeling, which involves explicit considerations of 3-D structure and crystal packing interactions. This approach provides structural and energetic insights into the physicochemical properties and drug development challenges faced when designing best-in-class drug molecules. Drug ; Drug development ; Molecular dynamics ; Computational biology ; Pharmacology ; Medicine ; Chemistry ; Biology ; Computational chemistry Crystallization and Solubility Studies ; Computational Drug Discovery Methods ; Enzyme Structure and Function
Authors: Yuan‐Chao Hu | Jiasheng Zhai | L.H. Liu | W.W. Zhang | H. Y. Bai | Weihua Wang | Hajime Tanaka
Source: Nature Communications (article, 2025-09-10)
Field: Materials Science — Ceramics and Composites

Monatomic glass formation through competing order balance The phase transformation of single-element systems is a fundamental natural process with broad implications, yet many aspects remain puzzling despite their simplicity. For instance, transition metals, Tantalum (Ta) and Zirconium (Zr), commonly form body-centred cubic crystals when supercooled. However, according to large-scale computer simulations, their crystallisation rates can differ by over 100 times. We reveal that this difference originates from stronger competing ordering effects in Ta than Zr. The key thermodynamic factor governing these kinetics is interfacial energy reduction through preordering in a supercooled liquid state. In Ta, strong competition between crystallisation and quasi-crystallisation occurs through non-classical pathways facilitated by crystal-like preordering and hierarchical icosahedral ordering. Conversely, Zr lacks this competing effect, leading to ultrafast crystallisation. These distinct features influence their glass-forming ability, potentially explaining the experimental synthesis of glassy Ta over other metals. Our findings provide insights into the formation mechanisms of glasses, crystals, and quasi-crystals of chemical elements. Supercooling ; Monatomic ion ; Icosahedral symmetry ; Crystallization ; Zirconium ; Amorphous metal ; Phase (matter) ; Tantalum Glass properties and applications ; Metallic Glasses and Amorphous Alloys ; Material Dynamics and Properties
Authors: Andrea Picone | Ciccacci Franco | Duò Lamberto | A. Brambilla
Source: Preprints.org (preprint, 2025-03-31)
Field: Materials Science — Polymers and Plastics

Stabilization of Epitaxial NiO(001) Ultra-Thin Films on Body-Cubic-Centered Ni(001)-&lt;i&gt;p&lt;/i&gt;(1x1)O Ultrathin NiO films, ranging from 1 to 16 monolayers (ML) in thickness, have been stabilized via reactive molecular beam epitaxy on the (001) surface of a metastable body-centered cubic (BCC) Ni film. Low-energy electron diffraction (LEED) confirms that NiO grows as a crystalline film, exposing the (001) surface. Auger electron spectroscopy (AES) reveals a slight oxygen excess compared to a perfectly stoichiometric NiO film. Scanning tunneling microscopy (STM) shows that at low coverages the film exhibits atomically flat terraces, while at higher coverage a "wedding cake" morphology emerges. Scanning tunneling spectroscopy (STS) reveals a thickness-dependent evolution of the electronic band gap, which increases from 0.8 eV at 3 ML to 3.5 eV at 16 ML. The center of the band gap is approximately 0.2 eV above the Fermi level, indicating that NiO is p-doped. Non-blocking I/O ; Epitaxy ; Materials science ; Cubic crystal system ; Chemistry ; Crystallography ; Nanotechnology ; Catalysis Transition Metal Oxide Nanomaterials ; Ga2O3 and related materials ; Copper-based nanomaterials and applications
Authors: Isaac Kwesi Nooni | Thywill Cephas Dzogbewu
Source: Clean Technologies (article, 2025-10-09)
Field: Materials Science — Materials Chemistry

Hydrogen Economy and Climate Change: Additive Manufacturing in Perspective The hydrogen economy stands at the forefront of the global energy transition, and additive manufacturing (AM) is increasingly recognized as a critical enabler of this transformation. AM offers unique capabilities for improving the performance and durability of hydrogen energy components through rapid prototyping, topology optimization, functional integration of cooling channels, and the fabrication of intricate, hierarchical, structured pores with precisely controlled connectivity. These features facilitate efficient heat and mass transfer, thereby improving hydrogen production, storage, and utilization efficiency. Furthermore, AM’s multi-material and functionally graded printing capability holds promise for producing components with tailored properties to mitigate hydrogen embrittlement, significantly extending operational lifespan. Collectively, these advances suggest that AM could lower manufacturing costs for hydrogen-related systems while improving performance and reliability. However, the current literature provides limited evidence on the integrated techno-economic advantages of AM in hydrogen applications, posing a significant barrier to large-scale industrial adoption. At present, the technological readiness level (TRL) of AM-based hydrogen components is estimated to be 4–5, reflecting laboratory-scale progress but underscoring the need for further development, validation and industrial-scale demonstration before commercialization can be realized. Commercialization ; Hydrogen economy ; Enabling ; Hydrogen technologies ; Hydrogen ; Durability ; Perspective (graphical) ; Material efficiency Catalytic Processes in Materials Science
Authors: Taichi Ikeda | N. Hosoda
Source: Journal of Polymer Science (article, 2025-05-14)
Field: Chemistry — Organic Chemistry

Facile, Efficient, and Safe Copper‐Free Synthesis of Glycidyl Triazolyl Polymers ABSTRACT In this study, a new synthetic procxe was proposed to solve the problems in the conventional copper‐free glycidyl triazolyl polymer (GTP) synthesis: (1) the explosion risk of the solid glycidyl azide polymer (GAP) and (2) large material loss of the electron‐deficient alkyne derivative. In order to demonstrate the superiority of the new synthetic procedure, five kinds of GTPs were synthesized with different types of alkyne derivatives. GAP was synthesized through the reaction between polyepichlorohydrin and sodium azide in N , N ‐dimethylformamide. For handling impact‐ and friction‐sensitive solid GAP safely, it was purified through liquid–liquid extraction and stored as a stock solution without isolating it in the solid state. Through the new procedure utilizing a stock solution, the reaction efficiency in GTP synthesis was greatly improved, which resulted in reducing material loss (Feed ratio alkyne/azide: from 4.0 to 1.3) and reaction time (from 72 to 24 h). Thanks to the facile, efficient, and safe synthetic method, enough amounts of GTP samples could be prepared for characterizing not only physicochemical properties (density, molecular weight, glass transition temperature, thermal decomposition temperature, surface free energy) but also mechanical properties (Young's modulus, fracture stress and strain). The synthetic procedure reported herein will accelerate the research and development of functional GTPs with tunable physical properties. Copper ; Polymer ; Glycidyl methacrylate ; Chemistry ; Combinatorial chemistry ; Polymer chemistry ; Polymer science ; Materials science ; Organic chemistry ; Monomer Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and Characterization of Heterocyclic Compounds