jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Li Xu | Yue Niu | Kexin Ma | Xin Huang | Qingji Wang | Zhiqiang Liang
Source: Catalysts (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Theoretical Study on the Influence of Building Blocks in Benzotrithiophene-Based Covalent Organic Frameworks for Optoelectronic Properties Covalent organic frameworks (COFs) have emerged as unique catalysts for photocatalysis; however, the relationship between their building block units and optoelectronic properties remains elusive. Herein, we explored the influence of building blocks on the optoelectronic properties of benzotrithiophene-based COFs (BTT-COFs) using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculation results suggested that three critical factors—the conjugated structure, planarity, and the introduction of nitrogen heteroatoms—significantly influenced charge separation and transfer within BTT-COFs. Structure–property relationships were established through several critical quantitative parameters, such as Sr, t, and CT. Among seven BTT-COFs, BTT-Tpa (Tpa: 4,4′,4″-triaminotriphenylamine) exhibited the most efficient charge separation and the highest charge transfer capability due to the electronegativity of triphenylamine, the delocalization of its lone pair electrons, and its unique star-shaped configuration. These theoretical results will provide an essential foundation for selecting donor–acceptor units in the design of novel COF materials for photocatalytic reaction applications. Materials science ; Computer science ; Optoelectronics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Conducting polymers and applications
Authors: Elmer Swart | Jan-Harm Westerdiep | Elena Badetti | Andrea Brunelli | Virginia Cazzagon | Teresa F. Fernandes | Andrea C. Gielen | Danail Hristozov | Petra van Kesteren | Nynke A. Krans | Samia Ouhajji | Willie J.G.M. Peijnenburg | Hubert Rauscher | Lya G. Soeteman‐Hernández | Vicki Stone | Georgia Tsiliki | Agnes G. Oomen
Source: Sustainability & Circularity NOW (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Supporting Safe-by-Design of Multicomponent Nanomaterials by Linking Functionality-Related Properties with Potential Safety Issues Abstract Advanced materials, including multicomponent nanomaterials (MCNMs), are rationally designed to show specific new or enhanced functionalities. They are considered key in solving current societal challenges, such as the energy transition, yet they represent a challenge themselves to safe innovation and risk assessment. One challenge is the lack of available toxicological information at early innovation stages. Instead, information on functionality and related material properties is generally available at these early innovation stages, but such information is typically not used in safety assessments. Safe-by-Design (SbD) aims to improve the safety of materials and products by integrating safety considerations with functionality as early as possible in the innovation process. To exploit the information on functionality for SbD purposes, a conceptual approach is presented that uses functionality-related material properties to flag potential impacts on risks and guide SbD. This approach relies on insights into relations between material properties and their potential impact on release, fate/toxicokinetics, and toxicity. These relations have been illustrated for 21 new or enhanced material properties that are incorporated in the design of MCNMs. For example, a set of “mechanical properties” was identified as likely to have an impact on release and fate/toxicokinetics of MCNMs, while “reactive properties” were expected to be able to affect their toxicity. The applicability of this approach was briefly explored through several case studies. The presented approach is designed to “flag” potential aspects of risk that require further consideration. These identified aspects can then support the application of SbD for MCNMs, including grouping of similar MCNMs to enable sharing of safety information. The approach is relevant at early stages in the innovation process, where toxicological information is still mostly absent. Component (thermodynamics) ; Risk analysis (engineering) ; Nanomaterials ; Computer science ; Systems engineering ; Nanotechnology ; Engineering ; Business ; Materials science Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Energetic Materials and Combustion
Authors: Jianjian Shi | Chaojie Yu | Ruojuan Liu | Zhiyu Jing | Xiucai Sun | Wei Gu | Longfei Liu | Wan‐Jian Yin | Yue Qi | Xiaoli Sun | Zhongfan Liu
Source: Nano Research (article, 2025-05-15)
Field: Materials Science — Materials Chemistry

Growth mechanism of graphene-skinned glass fibre fabrics driven by various carbon sources The direct growth of graphene via chemical vapour deposition on dielectric materials is a promising approach for transfer-free applications. However, large-scale production using this technique is hindered by the slow growth on non-catalytic substrates. In this study, the growth mechanism of graphene on glass fibre is theoretically explored, assuming α-SiO<sub>2</sub>(001) as the model substrate. C<sub>2</sub>/C<sub>2</sub>H (from ethylene and acetylene) and C<sub>3</sub>/C<sub>3</sub>H (from propane) are identified as the active species driving the growth process. C<sub>2</sub>H and C<sub>3</sub> are also key for nucleation because of their excellent migration capabilities. In hydrogen-passivated surface models, C<sub>2</sub>H demonstrates a lower energy barrier for growth. Experimental results further indicate that acetylene, ethylene, and propane are promising carbon sources for graphene synthesis. These results are valuable for understanding the synthesis of graphene-skinned glass fibre fabrics, with the potential to improve graphene production on insulating substrates. Graphene ; Mechanism (biology) ; Materials science ; Carbon fibers ; Nanotechnology ; Composite material ; Chemical engineering ; Composite number ; Physics ; Engineering Graphene research and applications
Authors: Marcel Rodekamp | Evan Berkowitz | Christoph Gäntgen | Stefan Krieg | Thomas Luu | Johann Ostmeyer | Giovanni Pederiva
Source: The European Physical Journal B (article, 2025-02-01)
Field: Chemistry — Spectroscopy

Single-particle spectrum of doped $$\textrm{C}_{20}\textrm{H}_{12}$$-perylene Abstract We present a Hamiltonian Monte Carlo study of doped perylene $$\textrm{C}_{20}\textrm{H}_{12}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mtext>C</mml:mtext> <mml:mn>20</mml:mn> </mml:msub> <mml:msub> <mml:mtext>H</mml:mtext> <mml:mn>12</mml:mn> </mml:msub> </mml:mrow> </mml:math> described with the Hubbard model. Doped perylene can be used for organic light-emitting diodes (OLEDs) or as acceptor material in organic solar cells. Therefore, central to this study is a scan over charge chemical potential. A variational basis of operators allows for the extraction of the single-particle spectrum through a mostly automatic fitting procedure. Finite chemical potential simulations suffer from a sign problem which we ameliorate through contour deformation. The on-site interaction is kept at $$\nicefrac {U}{\kappa }=2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mfrac> <mml:mi>U</mml:mi> <mml:mi>κ</mml:mi> </mml:mfrac> <mml:mo>=</mml:mo> <mml:mn>2</mml:mn> </mml:mrow> </mml:math> . Discretization effects are handled through a continuum limit extrapolation. Our first-principles calculation shows significant deviation from non-interacting results especially at large chemical potentials. Graphic abstract Perylene ; Doping ; Spectrum (functional analysis) ; Particle (ecology) ; Physics ; Condensed matter physics ; Materials science ; Quantum mechanics ; Molecule Advanced NMR Techniques and Applications ; Synthesis and Properties of Aromatic Compounds ; Advanced Chemical Physics Studies
Authors: Danil Kaliakin | Akhil Shajan | Fangchun Liang | Javier Robledo Moreno | Zhen Li | Abhishek Mitra | Mário Motta | Caleb Johnson | Abdullah Ash Saki | Susanta Das | Iskandar Sitdikov | Antonio Mezzacapo | Kenneth M. Merz
Source: Communications Physics (article, 2025-10-08)
Field: Materials Science — Materials Chemistry

Accurate quantum-centric simulations of intermolecular interactions Modelling and simulating non-covalent interactions is challenging, as they are inherently weak, dynamic, and system-specific. Common predictive methods often require trading the accuracy for reducing the otherwise cumbersome computational cost. To date, the most accurate approaches, achieving chemical accuracy, rely on quantum mechanical descriptions of non-covalent interactions, which limits their scalability. Whether quantum computing could overcome these limitations is still unclear, as such methods need to be redesigned for quantum hardware. Here, we take the first step in this direction by presenting quantum-centric simulations of non-covalent interactions using a supramolecular approach for binding energy calculations. We use a sample-based quantum diagonalization (SQD) approach to simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrogen bond and dispersion interactions, respectively. We benchmark our quantum simulations (27- and 36-qubit circuits) against classical methods, registering deviations within 1.000 kcal/mol from the leading ones. Finally, we test the limits of the quantum methods for capturing dispersion interactions with an experiment on 54 qubits. Beyond reaching state-of-the-art accuracy, our work lays out a framework for electronic structure calculations of non-covalent interactions on quantum hardware. Quantum ; Benchmark (surveying) ; Intermolecular force ; Work (physics) ; Dispersion (optics) ; Quantum computer ; Quantum dynamics ; Quantum chemical Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Axel Savikko | Buse Bilbey | Muhammad Imran Asghar
Source: Sustainable Energy & Fuels (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Computational modelling of metal-supported SOFCs: current approaches and future opportunities Metal-supported solid oxide fuel cells (MS-SOFCs) have recently emerged as a promising configuration to reduce material costs and increase the mechanical robustness of solid oxide technologies. Robustness (evolution) ; Current (fluid) ; Computational model ; Oxide ; Work (physics) Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Jesus Alejandro Arias-Hernandez | Elmira Moosavi‐Khoonsari
Source: Calphad (article, 2025-06-26)
Field: Materials Science — Materials Chemistry

Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides Thermodynamic modeling of oxidic systems is crucial in advancing various fields of science and technology. Polyhedron Model (PM) estimates the standard enthalpy of formation and entropy of mixed oxides via the linear summation of the thermodynamic properties of constituent polyhedra. Each polyhedron consists of a centered cation with neighboring oxygen anions; hence, the model accounts for the interaction between anions and cations. While second-order transitions have been considered in previous iterations of the model, the PM has certain shortcomings, including neglect of variations in polyhedron volume, polyhedron distortion, inter- polyhedron linkage, and second nearest-neighbor or higher-order interactions, which are not negligible. The present work introduces the Modified Polyhedron Model (MPM), which aims to incorporate these contributions through a neural network (NN) model to improve the accuracy of predictions for standard enthalpy of formation (ΔHo 298 K ) and standard entropy (So 298 K ). This is possible by using the residuals from the PM as inputs to the NN model, whose outputs are the calculated thermodynamic properties of compounds. The dataset consists of 155 compounds in the Li-Na-K-Ca-Mg-Mn-Fe-Al-Ti-Si-O system, classified by 20 polyhedra. The MPM considerably reduces the error in predicting enthalpy of formation and entropy, improving the alignment with experimental values across most analyzed compounds in comparison with the PM. These results suggest that the MPM can significantly improve the predictability of thermodynamic properties for mixed oxides. Polyhedron ; Standard enthalpy change of formation ; Enthalpy ; Thermodynamics ; Standard enthalpy of formation ; Materials science ; Mathematics ; Chemistry ; Statistical physics ; Physics ; Combinatorics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Shuoxing Yang | Hongping Wu | Zhanggui Hu | Jiyang Wang | Yicheng Wu | Hongwei Yu
Source: Nature Communications (article, 2025-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heterocationic strategy to design a nonlinear optical crystal with a polar anti-perovskite structure The rational design of noncentrosymmetric (NCS) inorganic materials remains a longstanding challenge due to unpredictable solid-state reactions and stringent requirements on symmetry breaking. Although perovskites have been widely used as structural templates for NCS materials, their anti-perovskite counterparts remain unexplored. Here, by incorporating Cs<sup>+</sup> and Cd<sup>2+</sup> ions into a centrosymmetric Na<sub>3</sub>Cl[MoO<sub>4</sub>] template, we introduce a heterocationic strategy tailored for anion-centered anti-perovskites that, modifying the conventional BX<sub>6</sub> octahedra, yields the polar molybdate Cs<sub>2</sub>NaCd<sub>2</sub>Cl<sub>3</sub>(MoO<sub>4</sub>)<sub>2</sub>. The heterocationic sublattice induces pronounced octahedral distortion, breaks inversion symmetry, and aligns the [MoO<sub>4</sub>] tetrahedra, resulting in a wide band gap of 4.37 eV, a broad transparency window (0.26-5.42 μm and 6.25-10.46 μm), an SHG coefficient twenty times larger than KH<sub>2</sub>PO<sub>4</sub> (d<sub>15</sub> = 9.31 pm/V) and a congruent-melting dynamics, enabling single-crystal growth. This work unveils the potential of heterocationic engineering in anion-centered frameworks demonstrating the design of NCS and polar functional materials with excellent nonlinear optical properties. Polar ; Rational design ; Nonlinear optical ; Point reflection ; Ion ; Symmetry (geometry) ; Band gap ; Octahedron ; Crystal structure Crystal Structures and Properties ; Perovskite Materials and Applications ; Multiferroics and related materials
Authors: Sreyas Chintapalli | Lulin Li | Susanna M. Thon
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

PbS colloidal quantum dot photovoltaics: progress towards infrared and flexible applications PbS colloidal quantum dots (CQDs) are a promising material class for near-infrared optoelectronics. The colloidal synthesis and fabrication pathways are readily scalable and compatible with a range of other materials and processes, and by controlling the size of the CQDs, the optical properties can be tuned over a wide spectral range in the visible and near-infrared (IR). This review article summarizes recent trends and advances in using PbS CQD devices for energy and photovoltaic applications. This article also provides discussion on trends in CQD research, synthesis methods, device architectures, and recent and future applications of these materials. Additionally, it describes challenges in commercialization and adoption of CQD based photovoltaics, strategies to overcome them, and perspective of the role that PbS CQDs will play in the future energy landscape. Photovoltaics ; Quantum dot ; Nanotechnology ; Infrared ; Materials science ; Colloid ; Optoelectronics ; Photovoltaic system ; Physics ; Optics ; Chemical engineering ; Engineering ; Electrical engineering Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Peining Zhu | Yong Ma | Yufei Gao
Source: Applied Organometallic Chemistry (article, 2025-02-17)
Field: Chemistry — Organic Chemistry

Fabrication of Magnetic Core‐Shell Fe<sub>3</sub>O<sub>4</sub>@MnO<sub>2</sub>@polydopamine Composite for High‐Performance Adsorption of Methylene Blue and Malachite Green in Aqueous Solution ABSTRACT The composite material featuring a magnetic core‐shell structure, designated as Fe 3 O 4 @MnO 2 @polydopamine (PDA), has been synthesized for the purpose of eliminating methylene blue (MB) and malachite green (MG) dyes from aqueous solutions. This composite is characterized by the hydrothermal assembly of densely packed manganese dioxide (MnO 2 ) nanosheets onto Fe 3 O 4 microspheres, resulting in a significant enhancement of the composite's specific surface area. The encapsulated PDA exhibits a significant presence of nitrogen and oxygen elements, which serve as active sites for dye adsorption. At a temperature of 298.15 K, the adsorption capacities for MB and MG are measured at 50.17 and 48.73 mg g −1 , respectively. Furthermore, at 308.15 K, the adsorption efficiencies for MB and MG are recorded at 98.55% and 97.84%, respectively. The test results indicate that the adsorption behavior is characterized as chemisorption. Furthermore, it adheres to the pseudo‐second‐order kinetic model and the Langmuir isotherm model across various temperatures. The overall process is identified as a spontaneous endothermic reaction, with the rate primarily influenced by micropore diffusion and the equilibrium adsorption associated with intraparticle diffusion. Following the desorption treatment, Fe 3 O 4 @MnO 2 @PDA continues to exhibit effective adsorption capabilities for MB and MG dyes, indicating significant practical application potential. Chemistry ; Malachite green ; Aqueous solution ; Adsorption ; Composite number ; Methylene blue ; Fabrication ; Shell (structure) ; Chemical engineering ; Inorganic chemistry ; Nuclear chemistry ; Physical chemistry ; Composite material ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Marjun C. Alvarado | Arsenio D. Bulfa
Source: Food Bioengineering (article, 2025-08-20)
Field: Materials Science — Biomaterials

Applications of Nanocellulose in Postharvest Horticulture: Recent Advances and Perspectives ABSTRACT This review provides a comprehensive overview of recent research developments in nanocellulose with respect to postharvest horticulture. Proper postharvest handling of horticultural crops is essential for preserving the quality and extending the shelf life of fruits, vegetables, and ornamentals; however, significant losses due to spoilage, damage, and environmental stress remain a persistent challenge. Nanocellulose, a biodegradable and high‐strength nanomaterial, has attracted increasing attention for its application in composite coatings and sustainable packaging, offering improved produce protection and freshness. It has also demonstrated potential in sensor‐based technologies for real‐time monitoring of fruit quality and as a substrate for surface‐enhanced Raman spectroscopy (SERS) in pesticide residue detection. This review deals with the compilation from fundamental concepts to recent innovations in nanocellulose, focusing on its functionality in postharvest systems. Problems and challenges in the field, including high production costs, limited scalability, suboptimal material properties (e.g., water resistance and mechanical strength) and limited applications in ornamental crops, are also presented. Furthermore, future research directions are discussed, emphasizing greener extraction methods, improved material performance, economic feasibility, consumer acceptance, and the expansion of nanocellulose use in smart packaging and ornamental horticulture. By addressing these barriers, nanocellulose can emerge as a transformative and sustainable solution in postharvest management. Nanocellulose ; Postharvest ; Horticulture ; Biotechnology ; Biology ; Engineering ; Cellulose ; Chemical engineering Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Polysaccharides and Plant Cell Walls
Authors: Paul Roumeliotis | Samuel Schlicht | Dietmar Drummer
Source: Journal of Vinyl and Additive Technology (article, 2025-03-13)
Field: Materials Science — Polymers and Plastics

Intumescent, catalyzed flame retardant systems for polyamide‐based powder bed fusion Abstract Flame‐retardant properties of polymer components are essential to a broad variety of applications. However, the processing of flame‐retardant thermoplastics in laser‐based powder bed fusion remains challenging. To overcome prevailing limitations, a new polyphosphate‐based intumescent flame‐retardant system for polyamide 12 (PA12) based powder bed fusion was developed. For this purpose, PA12 was successfully manufactured in selective laser sintering (SLS) with different combinations of a multi‐component flame‐retardant system, consisting of ammonium polyphosphate (APP), pentaerythritol (PER) and manganese(II) oxide as a catalyst with four different energy densities in the range of 0.25–0.40 J mm − 3 . Relying on thermal and microscopic investigations, the process window was observed to remain unaffected by the intumescent flame‐retardant system. All samples show a similar thermal degradation behavior, independent of the energy density during the manufacturing process, implying no chemical nor physical alterations of the flame‐retardant additives induced by higher energy densities. The flame behavior was analyzed using limiting oxygen index (LOI), UL‐94, and cone calorimeter measurements in combination with thermographic imaging. Maximum LOI values of 32.2% and a UL94 rating of V0 for specimens of 2.5 mm thickness were achieved. Cone calorimeter results show a significant reduction of 39% in peak heat release rate (pHRR) compared to a benchmark flame‐retardant system, significantly enhancing flame‐retardant properties over existing systems across all assessed metrics. Highlights The intumescent flame‐retardant system was successfully manufactured in PBF. Energy density during manufacturing shows a limited impact on part properties. MnO effectively catalyzes the flame retardant reaction of the samples. V0 rating in ignition tests demonstrates the efficiency of intumescent mixture. Total heat released and pHRR significantly reduced due to highly effective barrier formation. Intumescent ; Fire retardant ; Polyamide ; Materials science ; Fusion ; Composite material ; Chemical engineering ; Polymer chemistry ; Engineering Flame retardant materials and properties ; Photopolymerization techniques and applications ; biodegradable polymer synthesis and properties