jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fan Xie | Zhiyao Ma | Jian Zhou
Source: Materials (article, 2024-03-26)
Field: Materials Science — Materials Chemistry

Optimizing Thermoelectric Performance of Hybrid Crystals Bi2O2Se1−xTex in the Bi2O2X System In addressing the global need for sustainable energy conversion, this study presents a breakthrough in thermoelectric materials research by optimizing the Bi<sub>2</sub>O<sub>2</sub>Se<sub>1-x</sub>Te<sub>x</sub> system in the Bi<sub>2</sub>O<sub>2</sub>Se/Bi<sub>2</sub>O<sub>2</sub>Te pseudobinary series. Leveraging the principles of innovative transport mechanisms and defect engineering, we introduce tellurium (Te) doping into Bi<sub>2</sub>O<sub>2</sub>Se to enhance its thermoelectric properties synergistically. With the help of various advanced characterization tools such as XRD, SEM, TEM, XPS, FTIR, TGA, LFA, and DSC, combined with relevant resistance and density measurement techniques, we conducted an in-depth exploration of the complex interactions between various factors within thermoelectric materials. We recognize that the balance and synergy of these factors in the thermoelectric conversion process are crucial to achieving efficient energy conversion. Through systematic research, we are committed to revealing the mechanisms of these interactions and providing a solid scientific foundation for the optimal design and performance enhancement of thermoelectric materials. Finally, the advantage coefficient (ZT) of the thermoelectric material has been significantly improved. The crystallographic analysis confirms the formation of a continuous series of mixed crystals with varying Te concentrations, adhering to Vegard's law and exhibiting significant improvements in electrical and thermal conductivities. The Bi<sub>2</sub>O<sub>2</sub>Se<sub>1-x</sub>Te<sub>x</sub> crystals, particularly the Bi<sub>2</sub>O<sub>2</sub>Se<sub>0.6</sub>Te<sub>0.4</sub> composition, demonstrate a peak ZT of 0.86 at 373 K. This achievement aligns with recent advancements in defect-enabled mechanisms and band convergence and sets a new standard for high-performance thermoelectrics. The study's findings contribute significantly to the ongoing quest for efficient thermal-to-electrical energy conversion, offering a promising avenue for future sustainable energy technologies. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Engineering physics ; Characterization (materials science) ; Doping ; Tellurium ; Energy transformation ; Optoelectronics ; Nanotechnology ; Process engineering ; Thermal conductivity ; Composite material ; Thermodynamics ; Metallurgy ; Physics Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; Thermal properties of materials
Authors: Samantha Ali | Fabiana Mastantuono | Andrea Orozco‐Torres | Niloy Barua | Xin Zhou | Lizi Wu | Mei He
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-11-03)
Field: Materials Science — Biomaterials

High-throughput Generation of Collagen Microbeads for 3D Cell Culture and Extracellular Vesicle Production Collagen type I, a fundamental component of natural extracellular matrices across species, is an attractive material for the development of tissue engineering constructs. Nevertheless, the poor mechanical properties and thermal instability hinder its use for specific construction of 3D cultures and 3D printing. In this study, we present a microfluidic high-throughput approach for producing high-quality and uniform collagen microbeads without introducing any chemical modification. We achieved rapid and uniform collagen droplet fabrication with sizes spanning from 50 μm to 1200 μm in a production rate of up to 10000 droplets per minute. The resulting collagen microbeads can serve as numerous microbioreactors which are suspended in the culture medium without precipitation and are ideal for 3D cell growth. We demonstrated excellent cell compatibility, facilitating cell attachment and proliferation, as well as promoting extracellular vesicle secretion from collagen microbeads. This technology is facile and versatile for high throughput 3D cell culture, heterogeneous tissue modeling, and extracellular vesicle production, which is essential in drug delivery and drug screening. Extracellular vesicles ; Extracellular vesicle ; Vesicle ; Throughput ; Cell biology ; Extracellular ; Production (economics) ; Cell culture ; Chemistry ; Microvesicles ; Computer science ; Biology ; Biochemistry ; Economics ; Gene Collagen: Extraction and Characterization ; 3D Printing in Biomedical Research ; Bone Tissue Engineering Materials
Authors: Oscar Gayraud | Bastien Courbière | Frédéric Guégan
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR This publication aims at presenting a Python-based workflow designed to enable a fully automatised and exhaustive exploration of the conformational degrees of freedom within the calculation of reaction paths in molecular systems. The proposed strategy focuses on effectively representing the lowest energy conformers for intricate, highly rotatable, and non-intuitive transition states, reagents and products, using existing computational tools. The article presents a workflow that is demonstrated through the application of five chemical reactions, chosen to be representative of the diversity and complexity of actual experimental studies, and which often prove to be challenging to study "by hand". The proposed methodology is expected to be of a great help in the modelling of state-of-the art organic chemistry reactions, whose complexity is ever increasing. Workflow ; Python (programming language) ; Degrees of freedom (physics and chemistry) ; Computer science ; Chemistry ; Physics ; Programming language ; Database ; Thermodynamics Zeolite Catalysis and Synthesis ; Analytical Chemistry and Chromatography ; Catalysis and Oxidation Reactions
Authors: Guojin Sun | Zhenggui Li | Qi Wang
Source: Preprints.org (preprint, 2024-08-09)
Field: Materials Science — Materials Chemistry

Enhanced Mechanical Properties of Ceramic Rod Reinforced TWIP Steel Composites: Fabrication, Microstructural Analysis, and Heat Treatment Optimization This study explores the development and characterization of ceramic rod reinforced TWIP (Twinning Induced Plasticity) steel matrix composites, fabricated using a lost foam casting process. The incorporation of ceramic rods aims to enhance the mechanical properties of TWIP steel, which is known for its excellent plasticity. Mechanical testing demonstrated a significant improvement in flexural strength and ductility, with the composite exhibiting over double the strength of the unreinforced TWIP steel. Heat treatment at 500°C for 60 minutes further enhanced these properties, increasing the composite&amp;#039;s flexural strength to 1023 MPa and improving its ductility. The observed improvements are attributed to the synergistic effects of the hard ceramic reinforcement and the ductile matrix, as well as the microstructural modification conferred by heat treatment. These findings suggest that ceramic rod reinforced TWIP steel composites are promising materials for applications requiring a combination of high strength and ductility. Twip ; Materials science ; Ductility (Earth science) ; Flexural strength ; Composite material ; Ceramic ; Composite number ; Fabrication ; Crystal twinning ; Microstructure ; Creep Metal Alloys Wear and Properties ; Microstructure and Mechanical Properties of Steels ; Advanced materials and composites
Authors: Subhra Jyoti Panda | Suraj Kumar Agrawalla | Chandra Shekhar Purohit
Source: Chemistry - An Asian Journal (article, 2024-10-01)
Field: Chemistry — Inorganic Chemistry

Structural Effect of N‐7 Alkylation in 6‐Chloropurine on Cu (II) Binding: Effect of Anions and Magnetic Studies This study investigates the anion-directed assembly of discrete copper (II) complexes. The ligands of choice are two N7-alkyl-purine-based neutral ligands. These ligands facilitate the exclusive coordination through the N3 and N9 positions, preventing polymeric chain formation. Perchlorate ions promoted the formation of discrete paddlewheel-like complexes with the general formula [Cu<sub>2</sub>(μ-Pur)<sub>4</sub>(CH<sub>3</sub>CN)<sub>2</sub>]<sup>4+</sup>, while chloride ions yielded chloride-bridged dimers of the form [Cu<sub>2</sub>(Pur)<sub>2</sub>(μ-Cl)<sub>2</sub>Cl<sub>2</sub>]. Copper-copper bond distances within these complexes ranged from 2.92 to 2.98 Å. Magnetic susceptibility measurement of chloride-bridged complexes exhibited antiferromagnetic coupling, whereas paddlewheel complexes displayed more complex alternating ferromagnetic and antiferromagnetic interactions. Chloride-bridged compounds exhibited strong near-infrared absorption. Chemistry ; Perchlorate ; Antiferromagnetism ; Chloride ; Copper ; Ion ; Magnetic susceptibility ; Crystallography ; Alkyl ; Alkylation ; Ferromagnetism ; Inorganic chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Fuwei Wang | Rong Sun | Xuechen Zhang | Y Y Liu | Mei Qi | Chen He
Source: Scientific Reports (article, 2024-12-30)
Field: Materials Science — Polymers and Plastics

Passive temperature sensing through chipless vanadium dioxide metasurface tags Passive temperature sensing systems based on the Internet of Things (IoT) present an efficient, reliable, and convenient solution for temperature monitoring with extensive application prospects and market value. This paper introduces a passive, battery-free, chipless, metasurface temperature sensing tag. The key insight is that the sensing tag uses vanadium dioxide ([Formula: see text]) to solve the problems of measuring distance, large size, and high cost related to active devices. The sensing tag fabricated with tungsten-doped [Formula: see text] powder demonstrated a significant variation in the reflection magnitude within the temperature range of 34-42 °C. It was achieved through coating, sintering, metasurface design, and ion beam etching. Experimental results showed that the square resistance of the prepared coating decreased from 1003 to 90 [Formula: see text] as the temperature increased from 34 to 42 °C. Additionally, the reflection magnitude of the tag significantly increased with the temperature decrease in the 3.5-5.27 GHz frequency band. These results indicate that the passive temperature sensing tags can achieve rapid and accurate temperature sensing within the 34-42 °C range. Vanadium dioxide ; Chipless RFID ; Materials science ; Vanadium ; Computer science ; Optoelectronics ; Nanotechnology ; Thin film ; Metallurgy Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Evelynn Vergauwen | Michiel Tubeeckx | Annemie Houben | Sandra Van Vlierberghe | Marc Demolder | Guido R.Y. De Meyer | Patrick Pauwels | Tomas Menovsky
Source: BioChem (article, 2024-01-05)
Field: Materials Science — Biomaterials

Electrospun Polyurethane Vascular Grafts for Cerebral Revascularization: A Pilot Study on Rats The current standard technique for vascular grafting in cerebral revascularization surgery employs the interposition of an autologous blood vessel. Technical complications have necessitated the development of a synthetic alternative, but classical biomaterials are not suited for small caliber vascular grafting due to the resulting neointimal hyperplasia and thrombosis. The electrospinning of polymers is a promising technique for the development of small vascular grafts. The in vivo performance and efficacy of electrospun polyurethane (ePU) grafts with an internal diameter of &lt;1.5 mm have thus far not been evaluated. We developed a novel ePU graft, with a diameter of 1.25 mm, for implantation into the infrarenal aorta of rats. The patency rates of grafts after a 4-month period were equal to those reported in other studies using larger ePU graft diameters and equal or higher than in studies employing other biomaterials. We observed some loss in flow velocity throughout the grafts, which suggests a decreased elasticity of the graft compared to that of the native rat aorta. However, the grafts demonstrated good neo-endothelialization and minimal neointimal hyperplasia. Their porosity promoted cellular infiltration, as observed under tissue slide examination. Our results show that ePU vascular grafts with an internal diameter of &lt;1.5 mm are promising candidates for vascular grafting in cerebral revascularization surgery. Neointimal hyperplasia ; Medicine ; Revascularization ; Intimal hyperplasia ; Aorta ; Surgery ; Grafting ; Biomedical engineering ; Materials science ; Internal medicine ; Stent ; Polymer Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Aortic Disease and Treatment Approaches
Authors: Mahyar Radak | Saeed Mirzanejhad
Source: arXiv (Cornell University) (preprint, 2024-01-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Double tunable metamaterial perfect absorber This paper focuses on the simulation of a tunable metamaterial absorber designed for the infrared region. Adsorbents offer three different mechanisms to adjust their absorption characteristics. The first method involves changes in temperature. When the temperature changes, the electrical conductivity of the active material, vanadium dioxide (VO2), also changes. This transition between insulating and conducting phases at different temperatures provides the possibility to adjust the absorption spectrum of the metamaterial. By exploiting the thermochromic properties of VO2, the conductivity of the material can be dynamically adjusted over a wide range. Through temperature control, the conductivity of VO2 changes from 200 S/m to 2*105 S/m, resulting in a continuous adjustment of the absorption peak intensity. The second method relies on applying an electric field. By applying an electric field in the transverse direction of the lead zirconate titanate )PZT( material, the size of the piezoelectric material undergoes changes and bending. Consequently, the entire structure bends, leading to a change in the shape of the absorber. This mechanism allows for precise control of the absorber's shape by applying different voltages, which in turn enables the modification of the absorption peak. Materials science ; Electric field ; Metamaterial ; Absorption (acoustics) ; Piezoelectricity ; Conductivity ; Optoelectronics ; Lead zirconate titanate ; Ferroelectricity ; Hysteresis ; Optics ; Composite material ; Condensed matter physics ; Dielectric Metamaterials and Metasurfaces Applications ; Transition Metal Oxide Nanomaterials
Authors: Kewei Sun | Maxim F. Gelin | Kaijun Shen | Yang Zhao
Source: arXiv (Cornell University) (preprint, 2024-03-13)
Field: Materials Science — Materials Chemistry

Optical-cavity manipulation strategies of singlet fission systems mediated by conical intersections: insights from fully quantum simulations We offer a theoretical perspective on simulation and engineering of polaritonic conical-intersection-driven singlet-fission (SF) materials. We begin by examining fundamental models, including Tavis-Cummings and Holstein-Tavis-Cummings Hamiltonians, exploring how disorder, non-Hermitian effects, and finite temperature conditions impact their dynamics, setting the stage for studying conical intersections and their crucial role in SF. Using rubrene as an example and applying the numerically accurate Davydov-Ansatz methodology, we derive dynamic and spectroscopic responses of the system and demonstrate key mechanisms capable of SF manipulation, viz. cavity-induced enhancement/weakening/suppression of SF, population localization on the singlet state via engineering of the cavity-mode excitation, polaron/polariton decoupling, collective enhancement of SF. We outline unsolved problems and challenges in the field, and share our views on the development of the future lines of research. We emphasize the significance of careful modeling of cascades of polaritonic conical intersections in high excitation manifolds and envisage that collective geometric phase effects may remarkably affect the SF dynamics and yield. We argue that microscopic interpretation of the main regulatory mechanisms of polaritonic conical-intersection-driven SF can substantially deepen our understanding of this process, thereby providing novel ideas and solutions for improving conversion efficiency in photovoltaics. Conical surface ; Singlet fission ; Fission ; Singlet state ; Physics ; Optics ; Engineering ; Nuclear physics ; Neutron ; Excited state ; Mechanical engineering Nuclear Materials and Properties ; Laser-Plasma Interactions and Diagnostics ; Nuclear physics research studies
Authors: Xiaofeng Pan | Jiajia Li | Zhuang Li | Qing Li | Xiangqiang Pan | Zhengbiao Zhang | Jian Zhu
Source: Angewandte Chemie (article, 2024-01-17)
Field: Chemistry — Organic Chemistry

Tuning the Mechanical Properties of 3D‐printed Objects by the RAFT Process: From Chain‐Growth to Step‐Growth Abstract Photoinduced 3D printing based on the reversible addition‐fragmentation chain transfer (RAFT) process has emerged as a robust method for creating diverse functional materials. However, achieving precise control over the mechanical properties of these printed objects remains a critical challenge for practical application. Here, we demonstrated a RAFT step‐growth polymerization of a bifunctional xanthate and bifunctional vinyl acetate. Additionally, we demonstrated photoinduced 3D printing through RAFT step‐growth polymerization with a tetrafunctional xanthate and a bifunctional vinyl acetate. By adjusting the molar ratio of the components in the printing resins, we finely tuned the polymerization mechanism from step‐growth to chain‐growth. This adjustment resulted in a remarkable range of tunable Young's moduli, ranging from 7.6 MPa to 997.1 MPa. Moreover, post‐functionalization and polymer welding of the printed objects with varying mechanical properties opens up a promising way to produce tailor‐made materials with specific and tunable properties. Raft ; Chain transfer ; Bifunctional ; Xanthate ; Reversible addition−fragmentation chain-transfer polymerization ; Polymerization ; Materials science ; Polymer ; Vinyl acetate ; Polymer chemistry ; Chemical engineering ; Nanotechnology ; Chemistry ; Radical polymerization ; Composite material ; Organic chemistry ; Copolymer ; Catalysis Advanced Polymer Synthesis and Characterization ; Bone Tissue Engineering Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Lianghao Chen | Pengxing Cui | Guangyong Yang | Peter Tatarko | Jian‐Qing Dai | Canglong Wang | Xiaobing Zhou
Source: International Journal of Applied Ceramic Technology (article, 2024-06-12)
Field: Materials Science — Ceramics and Composites

Fabrication, microstructure, and properties of Dy‐doped (Y <sub>1−</sub> <i> <sub>x</sub> </i> Dy <i> <sub>x</sub> </i> ) <sub>3</sub> Si <sub>2</sub> C <sub>2</sub> ceramics fabricated by in situ reactive spark plasma sintering Abstract Dysprosium (Dy)‐doped (Y 1− x Dy x ) 3 Si 2 C 2 ( x = 0, 0.1, 0.3, 0.5) solid solution ceramics were successfully fabricated using an in situ reaction spark plasma sintering technology, for the first time. The effect of various Dy doping contents ( x ) on the microstructure, mechanical, and thermal properties of (Y 1− x Dy x ) 3 Si 2 C 2 ceramics was investigated. The (0 2 0) crystal plane spacing of (Y 0.5 Dy 0.5 ) 3 Si 2 C 2 was 7.813 Å, which was smaller than that of Y 3 Si 2 C 2 , due to the fact that the atomic radius of Dy is smaller than that of Y. The Dy doping facilitated the consolidation of (Y 1− x Dy x ) 3 Si 2 C 2 , thus a highly dense (Y 0.5 Dy 0.5 ) 3 Si 2 C 2 ceramic material with a low open porosity of 0.14% was successfully obtained at a relatively low temperature of 1 200°C. As the content of Dy doping ( x ) increased from 0 to 0.5, the purity of (Y 1− x Dy x ) 3 Si 2 C 2 ceramics increased from 88.3 to 90.7 wt.%, while the grain size of (Y 1− x Dy x ) 3 Si 2 C 2 ceramics decreased from 0.59 to 0.46 µm. As a result, the Vickers hardness and thermal conductivity of the (Y 0.5 Dy 0.5 ) 3 Si 2 C 2 material was 7.1 GPa and 9.8 W·m −1 ·K −1 , respectively. Materials science ; Dysprosium ; Microstructure ; Spark plasma sintering ; Analytical Chemistry (journal) ; Doping ; Ceramic ; Vickers hardness test ; Sintering ; Mineralogy ; Metallurgy ; Inorganic chemistry Advanced ceramic materials synthesis ; Advanced materials and composites ; MXene and MAX Phase Materials
Authors: Dawei Zhoua | Szczęśniak, Dominik | Pan Zhanga | Wang, Zhuo | Pu, Chunying
Source: arXiv (Cornell University) (preprint, 2024-01-28)
Field: Materials Science — Materials Chemistry

Novel properties of two-dimensional Janus transition metal hydrosulfides: electride states, charge density waves and superconductivity Inspired by recent experimental synthesis of the two-dimensional Janus material MoSH, we have performed extensive first-principles calculations to investigate the characteristics of all possible Janus two-dimensional transition metal hydrosulfides (JTMSHs), in both the 2H and 1T phases. Our investigations revealed that the JTMSHs can form a unique family of two-dimensional materials with intriguing physical and chemical properties. In details, we have found that JTMSHs can exist in various states, exhibiting metallic, semiconducting, and magnetic character. One particularly intriguing finding considered identification of electride states with distinct bonding characteristics in the 2H-JTMSHs for TM=V, Nb, Ta, Mo, W and Tc. Additionally, we have observed evidence of charge density wave scenario in 1T-JTMSH with TM=Tc, Re, and W and 2H-JTMSH with TM = Tc. Importantly, by applying compressive strain to these materials, the charge density wave can be completely suppressed, eventually leading to the superconducting phase. In particular, we have shown that when subjected to a compressive strain within 10%, the superconducting transition temperature (TC) of 1T-WSH, 1T-TcSH and 2H-TcSH can reach values of 13.8, 16.2 and 24.2 K respectively. Moreover, our investigation also unveiled two intrinsic phonon-mediated superconductors, namely 2H-WSH and 1T-RuSH with TC of 17.0 and 8 K, respectively. Janus ; Superconductivity ; Condensed matter physics ; Charge density wave ; Charge (physics) ; Transition metal ; Electrode ; Materials science ; Metal ; Physics ; Chemistry ; Nanotechnology ; Quantum mechanics ; Metallurgy Electronic and Structural Properties of Oxides ; 2D Materials and Applications ; Catalysis and Hydrodesulfurization Studies