jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiangfei Wang | Jonathan Remmert | Beate Paulus | Annika Bande
Source: Molecules (article, 2025-08-16)
Field: Materials Science — Materials Chemistry

Efficient Photo-Driven Electron Transfer from Amino Group-Decorated Adamantane to Water Nanodiamonds in water can generate solvated electrons under ultraviolet (UV) excitation, but UV light constitutes only a small portion of solar energy. To harvest solar energy in the visible range, we investigate band gap reduction via surface amino functionalization and examine its impact on photo-excited charge transfer to water. Adamantane, the smallest nanodiamond, is used as a model due to its electron emission properties. Liquid water is first represented using water dimers and then complete solvation shell structures surrounding the adamantane. By systematically analyzing different functionalized adamantane structures, we find that nitrogen serves as the primary electron donor to nearby water molecules. Furthermore, the negative electron affinity of adamantane, which determines its emission capability, is preserved with half of the amino group functionalization on the surface. Our findings motivate further experimental verification using nanodiamonds with amino-functionalized surfaces. Adamantane ; Solvation ; Surface modification ; Excited state ; Solvated electron ; Electron transfer ; Materials science ; Chemical physics ; Photochemistry ; Electron ; Chemistry ; Nanodiamond ; Ultraviolet ; Band gap ; Molecule ; Nanotechnology ; Atomic physics ; Optoelectronics ; Physical chemistry ; Organic chemistry ; Physics ; Aqueous solution Diamond and Carbon-based Materials Research ; Porphyrin and Phthalocyanine Chemistry ; Analytical Chemistry and Sensors
Authors: Tao Wang | Xuchu Hu | Haonan Yang | Lei Chen | Jianjun Cao | Pengfei Jia | Yiyi Zhang
Source: Composite Materials (article, 2025-06-23)
Field: Materials Science — Materials Chemistry

Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing This study uses first-principles DFT to investigate the regulatory mechanism of Cr doping on C&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; monolayer adsorption of CH&amp;lt;sub&amp;gt;4&amp;lt;/sub&amp;gt;, CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;, and C&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;. Results show Cr atoms stably incorporate into C&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; pore sites (binding energy: -4.26 eV), altering electronic properties via Cr-3d/N-2p hybridization. Adsorption analyses reveal selective capture: C&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; shows strong chemisorption via Cr-N covalent bonding (E&amp;lt;sub&amp;gt;ads&amp;lt;/sub&amp;gt;: -2.148 eV, ΔQ: -0.034 e), CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; moderate adsorption via Cr-O polar interactions (-0.866 eV, -0.082 e), and CH&amp;lt;sub&amp;gt;4&amp;lt;/sub&amp;gt; physical adsorption (-0.305 eV, 0.004 e). Density of states analysis clarifies hybridization mechanisms, while work function calculations show a 9.2% increase upon C&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;N&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; adsorption, confirming its potential as a gas sensor. This work provides a novel 2D nitride design for insulation fault gas detection and advances understanding of gas-sensitive interfacial interactions. Chemistry ; Adenosine monophosphate ; AMP-activated protein kinase ; Adenosine ; Protein kinase A ; Enzyme ; Biochemistry ; AMPK Graphene research and applications ; Gas Sensing Nanomaterials and Sensors ; 2D Materials and Applications
Authors: Michael Fischer
Source: ChemRxiv (preprint, 2025-02-12)
Field: Chemistry — Inorganic Chemistry

Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU Many aluminosilicate zeolites contain octahedral aluminium sites, which may occur as extra-framework or framework-associated sites. Due to the Lewis acidity of these sites, their impact on catalytic properties has been investigated frequently. Comparatively less emphasis has been placed on their role in adsorption, despite evidence for an irreversible binding of some guest molecules like the anticancer drug 5-fluorouracil (5-FU) to octahedral Al atoms. In the present study, dispersion-corrected density functional theory (DFT) calculations and DFT-based ab initio molecular dynamics simulations (AIMD) are employed to investigate the adsorption of 5-FU at a framework-associated octahedral Al site in zeolite FAU. The calculations show that 5-FU remains coordinated to the Al atom at room temperature and in the presence of water. In contrast, 5-FU molecules adsorbed at framework protons are quickly displaced by water molecules. It is thus demonstrated that octahedral Al atoms will negatively affect the release of 5-FU from zeolite hosts in drug delivery applications. A comparison of DFT-calculated infrared (IR) spectra to literature data provides evidence that Al-coordinated 5 FU molecules were indeed present in previously investigated samples. Zeolite ; Octahedron ; Aluminium ; Adsorption ; Molecule ; Materials science ; Inorganic chemistry ; Chemistry ; Chemical engineering ; Ion ; Physical chemistry ; Catalysis ; Metallurgy ; Organic chemistry ; Engineering Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Meikang Han
Source: National Science Review (article, 2025-10-11)
Field: Materials Science — Materials Chemistry

Discovering MXenes, the building blocks for future technology: an interview with Yury Gogotsi <i>MXenes, a large and still expanding family of 2D transition metal carbides and nitrides, provide abundant building blocks with unique properties for advancing low-dimensional materials and devices. Since their discovery in 2011, hundreds of MXene compositions have been synthesized and shown tunable electronic, optical, mechanical and electrochemical properties, leading to applications ranging from optics, optoelectronics and wireless communication to energy storage, sensing and biomedicine. In particular, the unusual interactions of MXenes with electromagnetic waves over ultraviolet, visible, infrared, terahertz and microwave ranges offer tremendous opportunities in emerging information technology and electromagnetic protection. Nowadays, after more than a decade of development, MXenes have also reached the critical stage of industrial transformation in addition to further fundamental exploration</i>. <i>NSR spoke to the leading inventor of MXenes-Distinguished University Professor Yury Gogotsi, the Charles T. and Ruth M. Bach Endowed Chair in the Department of Materials Science and Engineering at Drexel University, Director of the A. J. Drexel Nanomaterials Institute, a Fellow of the National Academy of Inventors, the World Academy of Ceramics, the European Academy of Sciences, Academia Europaea and many professional societies, the Citations Laureate in Physics by Clarivate, and recipient of numerous awards</i>. MXenes ; Nobel laureate ; Terahertz radiation ; Wireless ; Internet of Things ; Science and engineering ; Pillar ; Women in science MXene and MAX Phase Materials ; Advanced Memory and Neural Computing
Authors: Zhe Xiao
Source: Scientific Journal of Technology (article, 2025-10-21)
Field: Materials Science — Materials Chemistry

Study on Energy Conversion Performance and Transmission Mechanism of New Thermoelectric Materials under High Temperature Gradient This study focuses on the energy conversion performance and transmission mechanism of new thermoelectric materials under high temperature gradient. Aiming at the problems of poor thermal stability and low figure of merit (ZT) of traditional thermoelectric materials in high temperature environment, a gradient composite structure (STBT) based on SrTiO₃ with high melting point and Bi₂Te₃ with chalcogenide was designed and constructed. Continuous transition of composition is achieved through spark plasma sintering (SPS) technology, forming an interface diffusion layer with good metallurgical bonding. By combining in-situ high-temperature characterization and multiscale simulation, the electrical thermal transport operation of materials under high-temperature gradients was systematically studied in relation to their microscopic mechanisms. The results show that the STBT material has a Seebeck coefficient of -520 μ V K⁻¹ at 700 K, a power factor of 130μW m⁻¹ K⁻², and a lattice thermal conductivity reduced to 1.6 W m⁻¹ K⁻¹, ultimately achieving a ZT value of about 0.57, an order of magnitude increase compared to a single component. The performance improvement is attributed to the enhanced Seebeck coefficient due to the interface energy filtering effect, as well as the significant suppression of thermal conductivity by phonon scattering induced by thermal stress. This study provides new ideas for the design of high-temperature thermoelectric materials and demonstrates the enormous potential of gradient structures in synergistically optimizing the electrical and thermal transport performance. Thermoelectric effect ; Seebeck coefficient ; Thermal conductivity ; Thermoelectric materials ; Temperature gradient ; Phonon scattering ; Figure of merit ; Energy conversion efficiency ; Spark plasma sintering Advanced Thermoelectric Materials and Devices
Authors: Zilun Tang | Hongping Liang | Zhangyang Chen | Jianpeng Li | Jianyu Wu | Xianfeng Li | Dingshu Xiao
Source: Polymers (article, 2025-07-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Composite Substrate of Ag Nanoparticle-Decorated Inverse Opal Polydimethylsiloxane for Surface Raman Fluorescence Dual Enhancement It is difficult to simultaneously achieve surface-enhanced Raman scattering (SERS) and surface-enhanced fluorescence (SEF) for noble metals. Herein, a composite substrate is demonstrated based on the rational construction of Ag nanoparticles (Ag NPs) and inverse opal polydimethylsiloxane (PDMS) for surface Raman fluorescence dual enhancement. The well-designed Ag nanoparticle (Ag NP)-decorated inverse opal PDMS (AIOP) composite substrate is fabricated using the polystyrene (PS) photonic crystal method and the sensitization reduction technique. The inverse opal PDMS enhances the electromagnetic (EM) field by increasing the loading of Ag NPs and plasmonic coupling of Ag NPs, leading to SERS activity. The thin shell layer of polyvinyl pyrrolidone (PVP) in core-shell Ag NPs isolates the detected molecule from the Ag core to prevent the fluorescence resonance energy transfer and charge transfer to eliminate fluorescence quenching and enable SEF performance. Based on the blockage of the core-shell structure and the enhanced EM field originating from the inverse opal structure, the as-fabricated AIOP composite substrate shows dual enhancement in surface Raman fluorescence. The AIOP composite substrate in this work, which combines improved SERS activity and SEF performance, not only promotes the development of surface-enhanced spectroscopy but also shows promise for applications in flexible sensors. Materials science ; Polydimethylsiloxane ; Raman spectroscopy ; Composite number ; Nanoparticle ; Substrate (aquarium) ; Fluorescence ; Inverse ; Nanotechnology ; Chemical engineering ; Composite material ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nonlinear Optical Materials Studies
Authors: Angela Medvedeva | Ksenia Kolomeisky | Anatoly B. Kolomeisky
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-11-05)
Field: Chemistry — Physical and Theoretical Chemistry

Physical–Chemical Approach to Identify Local Structural Determinants of Molecular Mechanisms: Case Study of Antimalarial Drug Pyronaridine and Crystal-Growth Inhibition Understanding how specific molecular substructures control chemical behavior is central to rational molecular design and the development of new materials. However, most current predictive models offer limited mechanistic resolution at the fragmental level. We present a novel physical-chemical computational framework, which is based on systematically perturbing a parent molecule, to quantify fragment-level contributions to both a specific mechanistic action and a broader functional outcome. To test our theoretical approach, we investigated local structural contributions to pyronaridine (PY), a clinically used antimalarial drug with a mechanistically distinctive mode of inhibition of hematin crystal growth via step-bunching. Chemically plausible PY molecular analogs have been computationally generated by selectively removing or substituting functional groups hypothesized to influence either step-bunching mechanisms or whole-parasite blood-stage activity. For each analog, we predicted the probability of four different crystal-growth inhibition mechanisms using a centroid-based similarity model based on a small dataset of experimentally verified crystal-growth inhibitors. The blood-stage antimalarial activity has also been estimated using the MAIP platform. A systematic comparison of molecular analogs revealed that step-bunching mechanisms depend primarily on two protonated pyrrolidines, with chlorobenzene as a strong secondary contributor. In contrast, antimalarial activity is more distributed, relying on coordinated interactions between aromatic-heteroatom scaffolds and an amine linker. The obtained results demonstrate that our approach can disentangle position-specific and cooperative fragmental effects, offering mechanistically interpretable guidance for the design of mechanism-optimized inhibitors. The framework might be broadly applicable across chemical and materials domains where linking local structure to specific mechanisms is essential. Quantitative structure–activity relationship ; Molecular model ; Small molecule ; Antimalarial Agent ; Drug ; Drug development ; Drug discovery ; Structure–activity relationship ; Mechanism of action Crystallography and molecular interactions ; Enzyme Structure and Function ; Calcium Carbonate Crystallization and Inhibition
Authors: Ankur Singh | Dowon Kim | Byung‐Geun Lee
Source: ArXiv.org (preprint, 2025-01-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis of a Memcapacitor-Based for Neural Network Accelerator Framework Data-intensive computing tasks, such as training neural networks, are crucial for artificial intelligence applications but often come with high energy demands. One promising solution is to develop specialized hardware that directly maps neural networks, utilizing arrays of memristive devices to perform parallel multiply-accumulate operations. In our research, we introduce a novel CMOS-based memcapacitor circuit that is validated using the cadence tool. Additionally, we developed the device in Python to facilitate the design of a memcapacitive-based accelerator. Our proposed framework employs a crossbar array of memcapacitor devices to train a neural network capable of digit classification and CIFAR dataset recognition. We tested the non-ideal characteristics of the constructed memcapacitor-based neural network. The system achieved an impressive 98.4% training accuracy in digit recognition and 94.4% training accuracy in CIFAR recognition, highlighting its effectiveness. This study demonstrates the potential of memcapacitor-based neural network systems in handling classification tasks and sets the stage for further advancements in neuromorphic computing. Artificial neural network ; Computer science ; Artificial intelligence Supercapacitor Materials and Fabrication
Authors: Dongyeon Kim | Taeeun Lee | Sujin Kim | Yusup Jung | Sinsu Kyoung | Sola Woo
Source: Journal of Sensors (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design and Optimization of p‐NiO/n‐β‐Ga <sub>2</sub> O <sub>3</sub> Heterojunction‐Based Deep Ultraviolet Photodetector for High Responsivity Performance In this article, we present the fabrication and TCAD–based optimization of a p‐NiO/n‐β‐Ga 2 O 3 heterojunction deep ultraviolet (DUV) photodetector. Most previous studies focused on device fabrication and performance; by contrast, our study developed a calibrated simulation framework incorporating charge separation and recombination mechanisms for determining the optimal configuration. The fabricated device was characterized using current–voltage ( I – V ) and capacitance–voltage ( C – V ) measurements to evaluate its photoresponse performance. Based on the results, a calibrated TCAD model was developed and then used to systematically optimize key device parameters, including the doping concentration and thickness of the β‐Ga 2 O 3 epitaxial layer, as well as the design and placement of the electrodes. The optimized structure is that of a double electrode, exhibiting significantly enhanced photoresponse characteristics at an epitaxial doping concentration of 1 × 10 16 cm −3 and epitaxial thickness of 1 μm. Thus, the proposed photodetector design demonstrates a 4% improvement in photoresponse compared with that of the initial fabricated device. These findings provide valuable guidelines for the development of high‐performance and wide‐bandgap DUV photodetectors. Responsivity ; Photodetector ; Fabrication ; Ultraviolet ; Heterojunction ; Epitaxy Ga2O3 and related materials ; Transition Metal Oxide Nanomaterials ; Advanced Photocatalysis Techniques
Authors: Vishant Garg | Maxime Magnan | Sandrine Zanna | Antoine Seyeux | Frédéric Wiame | Vincent Maurice | Philippe Marcus
Source: Research Square (preprint, 2025-05-23)
Field: Materials Science — Materials Chemistry

Corrosion inhibition mechanisms of 2-mercaptobenzothiazole on AA2024 T3 aluminium alloy Corrosion ; Aluminium ; Alloy ; Metallurgy ; Aluminium alloy ; Materials science ; Chemistry Corrosion Behavior and Inhibition ; Material Properties and Applications
Authors: Christian Töpfer | Kristina Schüllner | Holger Ruckdäschel
Source: Polymer Engineering and Science (article, 2025-12-26)
Field: Materials Science — Polymers and Plastics

Recyclability of Polystyrene Bead Foams: Degradation Behavior over 10 Extrusion Cycles ABSTRACT This study investigates the recyclability of expandable polystyrene (EPS) bead foams under conditions aligned with the EU Packaging and Packaging Waste Regulation (PPWR) by simulating 10 consecutive extrusion cycles with a consistent 35 wt% recycled fraction. Although molar mass distribution and MFI remained nearly constant across all cycles, mechanical properties deteriorated during the first four cycles. Compression modulus decreased by 24%, flexural modulus by 14% and flexural strength by 21% in these initial cycles. Faster pentane diffusion, reflected in shorter steaming times, indicates that changes in diffusion behavior, rather than chain scission, govern the loss in mechanical performance. After Cycle 4, both processing behavior and mechanical properties reached a plateau, demonstrating that the required 35 wt% recycled content leads to a stable material condition for future industrial practice. A complete post‐use recycling loop (C + 1), including prefoaming, welding, compression, shredding, and pelletizing, revealed the strongest degradation, with a 15% drop in molar mass and an increase in MFI, which was caused primarily by the pelletizing step. Overall, the results show that EPS bead foams can withstand multiple recycling cycles when blended with virgin material, while highlighting that pelletizing and blowing agent diffusion must be monitored closely in circular EPS production. Extrusion ; Pelletizing ; Flexural strength ; Molar mass ; Flexural modulus ; Polystyrene ; Bead ; Degradation (telecommunications) ; Modulus ; Steaming Polymer Foaming and Composites ; Polymer crystallization and properties ; Polymer Science and PVC
Authors: Ravindra Edlabadkar Anilkumar Kaldate
Source: Journal of Information Systems Engineering & Management (article, 2025-02-10)
Field: Materials Science — Materials Chemistry

Effect of Cryogenic Heat-Treated Honing Gears on Surface Quality Improvement of Bevel Gears in P-ECH Process In this paper, bevel gears made of 20MnCr5 alloy steel are finished using pulse electrochemical honing (P-ECH) process. The honing gears used during finishing process were made of same material, which obtained higher hardness than the workpieces through two distinct heat treatments. The two different heat treatments viz. (i) case hardening through a carburizing process (CP) alone, and (ii) a combination of CP followed by deep cryogenic treatment (DCT), (referred to as CP_DCT) were utilised to improve the surface characteristics of the honing gears. These honing gears were used in P-ECH process for finishing workpiece bevel gears. The experimental results indicates that the hardness of honing gears is crucial factor in improving surface quality of the workpiece bevel gears. Surface quality of workpiece bevel gears was assessed in terms of surface finish. The results show that, honing gears underwent through CP_DCT improves the surface roughness of workpiece gears by over 50% compared to those processed with CP alone. The enhancement will increase the service life and operating performance, reducing noise levels and the chances of premature failures of the finished bevel gears. Honing ; Bevel gear ; Mechanical engineering ; Materials science ; Lubrication ; Process (computing) ; Quality (philosophy) ; Engineering ; Computer science ; Physics Metal Alloys Wear and Properties ; Metallurgy and Material Forming ; Engineering Applied Research
Authors: Stuti Verma | Anup Kumar Sirbaiya
Source:  (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Exploring The Therapeutic Potential Of Benzimidazole-Diethylenediamine, Hexahydro-Pyrazine, 1,4-Diazacyclohexane Conjugates: A Synthetic Approach Towards The Development Of Antidiabetic And Antioxidant Agents A new 6-(4-substitue-piperazin-1-yl)-2-aryl-1H-benzimidazole derivatives were designed and expeditiously synthesized starting from 5-(4-phenylpiperazin-1-yl)-2- nitroaniline or 5-(4-ethylpiperazin-1-yl)-2-nitroaniline with different aldehydes. The piperazine ring was located at the C-6 of the successfully synthesized benzimidazole derivatives. Conventionally, this kind of reaction occurs with two steps: reduction and cyclization. This study's quick "one-pot" nitro reductive cyclization reaction employing sodium dithionite as a reagent made the synthetic technique efficient. The potential for both antioxidant and antidiabetic effects was investigated in all synthesized new substances. The newly synthesized compounds showed α-glucosidase inhibitory potential between IC50 = 0.85 ± 0.25 - 29.72 ± 0.17 µM and α-amylase inhibition potential between IC50 = 4.75 ± 0.24 - 40.24 ± 0.10 µM. Among the investigated compounds, 1f demonstrated the most substantial α-glucosidase and α-amylase inhibitory activities, with an IC50 value of 0.85 ± 0.25 µM, 4.75 ± 0.24 µM, respectively. According to the analysis of the kinetic experiments, these chemicals inhibit a competitive mechanism. Additionally, molecular docking experiments revealed the interaction profile of each drug when assessing their dock scores to obtain insight into how each chemical would bind to the α-glucosidase and α-amylase enzymes. Benzimidazole ; Pyrazine ; Conjugate ; Antioxidant ; Combinatorial chemistry ; Chemistry ; Pharmacology ; Traditional medicine ; Medicine ; Stereochemistry ; Biochemistry ; Organic chemistry ; Mathematics Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds