jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eugenia Franco | Bernhard Kepka | Juan J. L. Velázquez
Source: arXiv (Cornell University) (preprint, 2024-02-20)
Field: Chemistry — Spectroscopy

Characterizing the detailed balance property by means of measurements in chemical networks In this paper we study how to determine if a linear biochemical network satisfies the detailed balance condition, without knowing the details of all the reactions taking place in the network. To this end, we use the formalism of response functions $R_{ij} (t) $ that measure how the system reacts to the injection of the substance $j$ at time $t=0$, by measuring the concentration of the substance $i \neq j$ for $t &gt;0$. In particular, we obtain a condition involving two reciprocal measurements (i.e.~$R_{ij}(t), \, R_{ji}(t)$) that is necessary, but not sufficient for the detailed balance condition to hold in the network. Moreover, we prove that this necessary condition is also sufficient if a topological condition is satisfied, as well as a stability property that guarantees that the chemical rates are not fine-tuned. Property (philosophy) ; Balance (ability) ; Environmental science ; Epistemology ; Philosophy ; Psychology ; Neuroscience Analytical Chemistry and Chromatography ; Advanced Control Systems Optimization
Authors: Nilam Shah | Tianjiu Zhu | Desheng Feng | Xiaoyong Xu | Fengli Liang | Hao Wang | Zhonghua Zhu | Lei Ge
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Fine-Tuning Thermal Expansion Characteristics of Solid Oxide Fuel Cell Cathode Via Composite Cathode Fabrication Cathode ; Fabrication ; Composite number ; Materials science ; Solid oxide fuel cell ; Oxide ; Thermal ; Fuel cells ; Thermal expansion ; Chemical engineering ; Composite material ; Chemistry ; Metallurgy ; Electrode ; Engineering ; Thermodynamics ; Anode ; Physics ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Thermal Expansion and Ionic Conductivity ; Catalysis and Oxidation Reactions
Authors: Zimo Chen | Chen Zhao | Ninghan Wei | Junge Yun | Rencheng Chu | Zheng Han | Xin Feng | Zhangfa Tong | Zhihang Chen
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

New Insights and Reaction Mechanisms in the Design of Catalysts for the Synergistic Removal of Nox and Vocs from Coke Oven Flue Gas: Dual Regulation of Oxidative Properties and Acidic Sites Flue gas ; NOx ; Chemistry ; Catalysis ; Coke oven ; Coke ; Flue ; Waste management ; Oxidative phosphorylation ; Chemical engineering ; Organic chemistry ; Engineering ; Biochemistry ; Combustion Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Shuodan Huang | Xuanzhen Lin | Encheng Tan | Xiaojie Qiu | Kai‐Qiang Lin | Lei Wang
Source:  (article, 2024-11-01)
Field: Materials Science — Materials Chemistry

Layered Identification of Two-Dimensional(2D) Material Flakes 2D material is considered as the key to crack the chip performance bottleneck. After preparing 2D material flakes and obtaining their micro-optical images, it is still necessary to rely on manually experience to discriminate the material layers, which is inefficient, high workload, and poor accurate. Therefore, a method based on semantic segmentation is proposed to automatically identify the number of layers of 2D materials in this paper. First, the dataset images are color corrected, then a semantic segmentation model is trained to segment the flakes in the image, and finally a pre-trained Gaussian mixture model is used to fine-tune the semantic segmentation results. The experimental results show that the segmentation IoU results can reach 54.28%, 74.80% and 57.70% for the 1–3 layers of WSe2 2D material and 65.4%, 83.15%, 79.23% and 62.21% for the 1–4 layers of graphene 2D material, which can satisfy the needs of the study. Identification (biology) ; Computer science ; Materials science ; Geology ; Biology 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Imam Syafrudin Rahman | Rachmat Triandi Tjahjanto | Masruroh Masruroh
Source: JKPK (Jurnal Kimia dan Pendidikan Kimia) (article, 2024-12-31)
Field: Materials Science — Materials Chemistry

The Influence of Fe and Cr Dopant in the Synthesis of Ca3Co4O9 Thermoelectric Material on Crystal Structure, Crystal Size, Thermal Conductivity, and Electrical Conductivity &lt;p&gt;In this work, we study, by sol-gel method, CCO doped with Fe and Cr dopants, the implications for the aspects, crystal structure, crystal size, thermal conductivity, and electrical conductivity. Nevertheless, CCO has low thermoelectric efficiency and thus still longs for optimization in response to the performance, stability, and ecological environment requirement, which needs improvement. Dope would enhance the concentration of charge carriers without modifying the material structure itself. X-ray diffraction (XRD) to characterize the crystal structure and the Williamson–Hall (WH) method to calculate the crystal size were performed. SEM-EDS analyses provide surface morphology, particle size distribution, and elemental composition. The results show that the dopants change, among others, crystal size, microstrain, crystallinity index, and thermal and electrical conductivity, but no change in the crystal structure itself for any of these dopants. Fe doping increased the crystal size of CCO to 144.816 nm (versus 143.382 nm for pure CCO). Compared to Cr doping, the crystal's size was reduced to 65.232 nm. Where the estimated thermal conductivity increased for both dopants, attaining a value of 1.985967 W/mK for CCO-Fe and 1.952233 W/mK for CCO-Cr, concerning the value of 1.740633 W/mK of undoped CCO. Electrical conductivity also expanded (14.50 S/cm for CCO; 14.67 S/cm for CCO-Fe; 14.83 S/cm for CCO-Cr). These improvements highlight the potency of Fe and Cr dopants to fine-tune the CCO for thermoelectric usage.&lt;/p&gt; Thermoelectric effect ; Materials science ; Thermal conductivity ; Dopant ; Thermoelectric materials ; Crystal (programming language) ; Electrical resistivity and conductivity ; Conductivity ; Doping ; Optoelectronics ; Composite material ; Thermodynamics ; Chemistry ; Electrical engineering ; Physical chemistry ; Physics ; Computer science Advanced Thermoelectric Materials and Devices ; Chemical and Physical Properties of Materials
Authors: Rachel Zigelstein | Alan J. Lough | Timothy P. Bender
Source: Acta Crystallographica Section C Structural Chemistry (article, 2024-09-03)
Field: Materials Science — Materials Chemistry

The influence of the axial group on the crystal structures of boron subphthalocyanines The crystal structures of 16 boron subphthalocyanines (BsubPcs) with structurally diverse axial groups were analyzed and compared to elucidate the impact of the axial group on the intermolecular π-π interactions, axial-group interactions, axial bond length and BsubPc bowl depth. π-π interactions between the isoindole units of adjacent BsubPc molecules most often involve concave-concave packing, whereas axial-group interactions with adjacent BsubPc molecules tend to favour the convex side of the BsubPc bowl. Furthermore, axial groups that contain O and/or F atoms tend to have significant hydrogen-bonding interactions, while axial groups containing arene site(s) can participate in π-π interactions with the BsubPc bowl, both of which can strongly influence the crystal packing. Bulky axial groups did tend to disrupt the π-π interactions and/or axial-group interactions, preventing some of the close packing that is seen in BsubPcs with less bulky axial groups. The atomic radius of the heteroatom bonded to boron directly influences the axial bond length, whereas the axial group has minimal impact on the BsubPc bowl depth. Finally, the crystal growth method did not generally appear to have a significant impact on the solid-state arrangement, with the exception of water occasionally being incorporated into crystal structures when hygroscopic solvents were used. These insights can help with the design and fine-tuning of the solid-state structures of BsubPcs as they continue to be developed as functional materials in organic electronics. Boron ; Group (periodic table) ; Materials science ; Crystal (programming language) ; Crystallography ; Crystal structure ; Chemistry ; Organic chemistry ; Computer science Porphyrin and Phthalocyanine Chemistry ; Organic Chemistry Cycloaddition Reactions ; Molecular spectroscopy and chirality
Authors: Shinnosuke Horiuchi
Source: ECS Meeting Abstracts (article, 2024-08-09)
Field: Chemistry — Inorganic Chemistry

(Invited) Luminescent Coordination Complexes as a Molecular Probe in Supramolecular Organic-Inorganic Assemblies Guest molecules entrapped in a confined space can show unusual chemical and physical properties because their behaviors are manipulated by multiple noncovalent interactions from the interiors of the space. Thus, it is important to understand the local environment in the confined space and noncovalent interactions between the guest molecule and the interiors for establishing a new molecular system based on the unusual chemical and physical phenomena from the trapped molecules. Photophysical properties of coordination complexes are easily adjusted by variation of metal ions and organic ligands, leading to a fine-tuning of their excited states related to photoluminescence. In particular, a charge-transfer excited state in the coordination complexes is an environment-sensitive feature and thus they will act as a molecular probe for elucidating a local environment around the complexes. Herein we confirmed the photophysical properties of Ir III complexes within a hydrogen-bonded hexameric capsule, which are derived from their mixed states of 3 MLCT/ 3 LLCT excited states. The photophysical properties of Ir III complexes were altered by the encapsulation within the hydrogen-bonded capsule, owing to the effective modulation of a local environment around the complex by noncovalent interaction. This result also provides us a better understanding of the internal space within the hydrogen-bonded capsule. Figure 1 Supramolecular chemistry ; Luminescence ; Coordination complex ; Nanotechnology ; Materials science ; Chemistry ; Optoelectronics ; Molecule ; Organic chemistry ; Metal ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications
Authors: Yuhang Liu | Tian-Yu Yan | Meng-Han Dong | Fang-Jing Yu | Hong Cao | Li Xiao | Yong‐Fang Han | Xiangwen Kong | Xiao‐Wu Lei
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Hybrid Metal Halide Family with Color-Time-Dual-Resolved Phosphorescence for Multiplexed Information Security Applications Phosphorescence ; Multiplexing ; Dual (grammatical number) ; Halide ; Metal ; Optoelectronics ; Computer science ; Fluorescence ; Chemistry ; Materials science ; Telecommunications ; Optics ; Physics ; Inorganic chemistry ; Organic chemistry ; Art Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Nanocluster Synthesis and Applications
Authors: Vitaliy A. Kislenko | Sergey A. Kislenko | Victoria A. Nikitina
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Revisiting the Role of Foreign Atoms in Co2 Reduction on Cusn Single-Atom Surface Alloys Reduction (mathematics) ; Atom (system on chip) ; Surface (topology) ; Materials science ; Crystallography ; Chemistry ; Metallurgy ; Geometry ; Computer science ; Mathematics ; Parallel computing Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Yifei Bai | David Weld
Source: arXiv (Cornell University) (preprint, 2024-06-03)
Field: Materials Science — Materials Chemistry

Tunably-polarized driving light controls the phase diagram of 1D quasicrystals and 2D quantum Hall matter The well-known mapping between 1D quasiperiodic systems and 2D integer quantum Hall matter can also be applied in the presence of driving. Here we explore the effect of time-varying electric fields on the transport properties and phase diagram of Harper-Hofstadter materials. We consider light of arbitrary polarization illuminating a 2D electron gas at high magnetic field; this system maps to a 1D quasicrystal subjected to simultaneous phasonic and dipolar driving. We show that this generalized driving generates a tessellated phase diagram featuring a nested duality-protected pattern of metal-insulator transitions. Circularly or elliptically polarized light can create an extended critical phase, opening up a new route to achieving wavefunction multifractality without fine-tuning to a critical point. We describe in detail a path to experimental realization of these phenomena using lattice-trapped ultracold atoms. Criticality ; Phase diagram ; Quasicrystal ; Condensed matter physics ; Physics ; Quantum Hall effect ; Quantum ; Phase (matter) ; Theoretical physics ; Quantum mechanics ; Nuclear physics ; Electron Quasicrystal Structures and Properties ; Theoretical and Computational Physics ; Quantum chaos and dynamical systems
Authors: Patrizia Janković | Daniela Kalafatović
Source: ChemRxiv (preprint, 2024-04-23)
Field: Chemistry — Organic Chemistry

Short catalytic peptides with tunable activity: Cys confers functionality and adaptability This study explores the catalytic potential of short peptides containing Cys, a potent nucleophile, able to hydrolyze a variety of ester substrates, including p-NPP and ATP, while enabling control and direction of catalytic activity through thiol oxidation. We identified Ac-CTLGLGSHCGG-Am (CG11), as a potential tunable catalyst capable of hydrolyzing ester and phosphoester substrates. We synthesized multiple analogues with varying sequence compositions and lengths and determined the effect of these changes on the catalytic efficiency. We showed that cyclization through disulfide bridge formation offered tunability and reversibility, while head-to-side chain cyclization conferred excellent resistance to proteases. Additionally, we demonstrated the ability of inactive cy-CG11 to undergo reduction and ring opening to its linear functional form in a physiological setting, specifically in the presence of elevated glutathione levels. These findings provide valuable insights for fine-tuning the characteristics of peptide-based catalysts and pave the way to their potential applicability in a biological context such as targeting glutathione disbalance and providing phosphatase activity. Catalysis ; Chemistry ; Nucleophile ; Glutathione ; Proteases ; Peptide ; Context (archaeology) ; Combinatorial chemistry ; Catalytic efficiency ; Hydrolysis ; Phosphodiester bond ; Thiol ; Enzyme ; Stereochemistry ; Biochemistry ; Biology Sulfur-Based Synthesis Techniques ; Click Chemistry and Applications ; Chemical Synthesis and Analysis
Authors: Yihang Song | Fan Li | Guang‐Hui Chen | Jiao Wu | Xiaofeng Yi | Jian Zhang
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Design and Functionalization of Bixbyite-Like In12-Oxo Clusters for Enhanced Optical Limiting Bixbyite ; Surface modification ; Limiting ; Materials science ; Nanotechnology ; Chemistry ; Oxide ; Engineering ; Physical chemistry ; Metallurgy ; Mechanical engineering Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Luminescence and Fluorescent Materials
Authors: Arsh Ismaili | CI Sathish | C. I. Sathish | Ayush Kumar | Zhixuan Li | Stalin Joseph | Ajayan Vinu
Source: ChemCatChem (article, 2024-12-23)
Field: Materials Science — Materials Chemistry

Catalytic Conversion of CO<sub>2</sub> to Methane Using Nickel‐Functionalized Mesoporous SBA‐1 with 3D Cage‐Type Porous Structure Abstract Developing efficient heterogeneous catalysts for activating CO 2 is of considerable interest for achieving carbon neutrality. Therefore, many researchers have devoted a lot of effort to design and develop various porous materials‐based catalysts for CO 2 conversion. Catalysts with high activity and stability for CO 2 conversion are crucial for easy commercialization, but it remains a significant challenge to develop these catalysts. Herein, we report the fabrication of Ni‐functionalized mesoporous silica with 3D mesoporous structure, cage‐type pores, and different Ni contents for achieving enhanced CO 2 methanation and stability. The highly ordered mesoporous structure of SBA‐1 offers a high surface area (1315 m 2 g −1 ) that helps to anchor a significant amount of nickel nanoparticles. Insight into the structure of the catalyst and fine‐tuning of metal‐support interaction were in‐depth, characterized by the combination of X‐ray diffraction, electron imaging, and spectroscopic tools. The prepared Ni‐functionalized SBA‐1 materials exhibit an ordered mesoporous structure and the specific surface area decreases with increasing the concentration of the Ni on the porous channels of SBA‐1. The optimized Ni‐functionalized SBA‐1 yielded 80.1% conversion with a CH 4 selectivity of 96.9% at a gas hourly space velocity (GHSV) of 21,000 mLg cat −1 h −1 under the optimized reaction conditions. Temperature‐programmed surface reaction (TPSR) studies suggest a mechanism involving CO 2 dissociation into CO. The Ni‐loaded SBA‐1 catalyst demonstrated remarkable stability over five consecutive 24 h cycles, indicating its promising potential for practical application in sustainable energy production and greenhouse gas mitigation. Mesoporous material ; Catalysis ; Materials science ; Chemical engineering ; Nickel ; Methanation ; Methane ; Nanoparticle ; Porosity ; Space velocity ; Selectivity ; Dissociation (chemistry) ; Mesoporous silica ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy ; Composite material Catalytic Processes in Materials Science ; CO2 Reduction Techniques and Catalysts ; Catalysts for Methane Reforming
Authors: Qiudong Liao | Shuyan Zhang | Xiao Cao | Lei Guo | Kai Wang | Jie Zhu | Lin Li | Siqian Chen
Source: International Journal of Biological Macromolecules (article, 2024-11-01)
Field: Materials Science — Biomaterials

Enhancing the viscoelastic properties of bacterial cellulose hydrogels through ultrasonic and enzymatic modification of xyloglucan Xyloglucan ; Self-healing hydrogels ; Viscoelasticity ; Bacterial cellulose ; Cellulose ; Ultrasonic sensor ; Chemical engineering ; Materials science ; Chemistry ; Enzyme ; Polymer science ; Polymer chemistry ; Composite material ; Organic chemistry Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Polysaccharides Composition and Applications
Authors: Jinquan Tao | Qiang Wei | Jia Yi | Tian Bai | Wenbin Huang | Yan Cui | Fan Shao | Meng Huang | YA SONG ZHOU
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Amine-Free Synthesis of Silicalite-1 Zeolites With Abundant Defect Sites Amine gas treating ; Chemistry ; Zeolite ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Chemical Synthesis and Characterization
Authors: Maria Camila Barrero Moreno | A.M. Garay-Tapia
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring Magnetic Space Groups of Cr2n Mxene and its Connection to Vibrational and Electronic Properties Connection (principal bundle) ; Space (punctuation) ; Computer science ; Mathematics ; Geometry ; Operating system Heusler alloys: electronic and magnetic properties ; Magnetic Properties of Alloys ; Magnetic and transport properties of perovskites and related materials
Authors: Erica Galvagno | Mauro Moglianetti | Federica Menegazzo | Arianna Traviglia
Source: ArTS Archivio della ricerca di Trieste (University of Trieste https://www.units.it/) (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Engineering nanoceria-based multifunctional coatings for advanced surface protection By being constantly exposed to outdoor conditions, painted infrastructures undergo complex degradation phenomena (e.g., color fading and biodeterioration) that irreversibly alter their surfaces and compromise their structural integrity. These issues also affect assets of historic relevance such as ancient frescoes, making it imperative to seek protective solutions to tackle diverse degradation mechanisms. While the catalytic properties of cerium oxide nanoparticles (CeO2 NPs) have been extensively exploited for different applications both in the biomedical and in the industrial fields, their potential for this specific purpose is yet to be explored. Indeed, the catalytic behavior of these NPs provides a starting point to formulate long-lasting solutions, thanks to the regeneration of the Ce(III)/Ce(IV) ratio made possible through the interaction of the NPs with different environmental factors. Nevertheless, since their activity is strongly linked to the number of active sites on the surface, it is pivotal to maximize the surface-to-volume ratio by fine-tuning the size and morphology of the NPs. We especially designed a straightforward, reproducible and scalable process to synthesize ultra-small crystalline CeO2 NPS with diameters of 1.8 nm, the smallest reported in the literature to the best of our knowledge. Exceptional stability in the dispersion and in polymeric coatings were observed, showing promising opportunities for their potential use in commercial formulations. Through advanced physico-chemical characterization, we also investigated their main features and we used Environmental XPS to monitor the regeneration potential of the catalyst. In the prospect of a future application for the conservation of outdoor assets, cytotoxicity was evaluated, determining no negative response in cellular interaction. Lastly, we obtained encouraging results after assessing the inclusion of the NPs in a biopolymer-based matrix; in particular, we preliminarily tested the protecting ability, the redox activity and the macroscopic characteristics of the applied coating. Cerium oxide ; Nanoparticle ; Biocompatible material ; Oxide ; Catalysis ; Degradation (telecommunications) ; Scalability Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Catalytic Processes in Materials Science
Authors: Fabio Butrichi | Vanira Trifiletti | Giorgio Tseberlidis | Berenice Elena Gaia Colombo | Fabiana Taglietti | Marzio Rancan | Lidia Armelao | S. Binetti
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Wet Synthesis of Cu2mnsns4 Thin Films for Photovoltaics: Oxidation Control and CDS Impact on Device Performances Photovoltaics ; Materials science ; Thin film ; Optoelectronics ; Control (management) ; Photovoltaic system ; Engineering physics ; Environmental science ; Nanotechnology ; Electrical engineering ; Computer science ; Engineering ; Artificial intelligence Copper-based nanomaterials and applications ; Chalcogenide Semiconductor Thin Films ; ZnO doping and properties