jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuhang Meng | Dehong Yang | Xiangfen Jiang | Yoshio Bando | Xuebin Wang
Source: Nanomaterials (article, 2024-02-07)
Field: Materials Science — Materials Chemistry

Thermal Conductivity Enhancement of Polymeric Composites Using Hexagonal Boron Nitride: Design Strategies and Challenges With the integration and miniaturization of chips, there is an increasing demand for improved heat dissipation. However, the low thermal conductivity (TC) of polymers, which are commonly used in chip packaging, has seriously limited the development of chips. To address this limitation, researchers have recently shown considerable interest in incorporating high-TC fillers into polymers to fabricate thermally conductive composites. Hexagonal boron nitride (h-BN) has emerged as a promising filler candidate due to its high-TC and excellent electrical insulation. This review comprehensively outlines the design strategies for using h-BN as a high-TC filler and covers intrinsic TC and morphology effects, functionalization methods, and the construction of three-dimensional (3D) thermal conduction networks. Additionally, it introduces some experimental TC measurement techniques of composites and theoretical computational simulations for composite design. Finally, the review summarizes some effective strategies and possible challenges for the design of h-BN fillers. This review provides researchers in the field of thermally conductive polymeric composites with a comprehensive understanding of thermal conduction and constructive guidance on h-BN design. Materials science ; Boron nitride ; Thermal conductivity ; Composite material ; Miniaturization ; Electrical conductor ; Composite number ; Hexagonal boron nitride ; Filler (materials) ; Thermal conduction ; Nanotechnology ; Graphene Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermoelectric Materials and Devices
Authors: Joshua Levinsky | Benedikt Beckmann | Tino Gottschall | David Koch | Majid Ahmadi | Oliver Gutfleisch | Graeme R. Blake
Source: Nature Communications (article, 2024-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Giant magnetocaloric effect in a rare-earth-free layered coordination polymer at liquid hydrogen temperatures Magnetic refrigeration, which utilizes the magnetocaloric effect, can provide a viable alternative to the ubiquitous vapor compression or Joule-Thompson expansion methods of refrigeration. For applications such as hydrogen gas liquefaction, the development of magnetocaloric materials that perform well in moderate magnetic fields without using rare-earth elements is highly desirable. Here we present a thorough investigation of the structural and magnetocaloric properties of a novel layered organic-inorganic hybrid coordination polymer Co<sub>4</sub>(OH)<sub>6</sub>(SO<sub>4</sub>)<sub>2</sub>[enH<sub>2</sub>] (enH<sub>2</sub> = ethylenediammonium). Heat capacity, magnetometry and direct adiabatic temperature change measurements using pulsed magnetic fields reveal a field-dependent ferromagnetic second-order phase transition at 10 K < <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>T</mml:mi></mml:mrow> <mml:mrow><mml:mi>C</mml:mi></mml:mrow> </mml:msub> </mml:math> < 15 K. Near the hydrogen liquefaction temperature and in a magnetic field change of 1 T, a large maximum value of the magnetic entropy change, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>Δ</mml:mi> <mml:msubsup><mml:mrow><mml:mi>S</mml:mi></mml:mrow> <mml:mrow><mml:mi>M</mml:mi></mml:mrow> <mml:mrow><mml:mi>P</mml:mi> <mml:mi>k</mml:mi></mml:mrow> </mml:msubsup> </mml:math> = - 6.31 J kg<sup>-1</sup> K<sup>-1</sup>, and an adiabatic temperature change, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>Δ</mml:mi> <mml:msub><mml:mrow><mml:mi>T</mml:mi></mml:mrow> <mml:mrow><mml:mi>ad</mml:mi></mml:mrow> </mml:msub> </mml:math> = 1.98 K, are observed. These values are exceptional for rare-earth-free materials and competitive with many rare-earth-containing alloys that have been proposed for magnetic cooling around the hydrogen liquefaction range. Magnetic refrigeration ; Polymer ; Materials science ; Rare earth ; Hydrogen ; Chemical physics ; Chemical engineering ; Nanotechnology ; Chemistry ; Composite material ; Physics ; Metallurgy ; Organic chemistry Magnetic and transport properties of perovskites and related materials ; Thermal Expansion and Ionic Conductivity ; Catalysis and Oxidation Reactions
Authors: Jiaqi Niu | Min Du | Wanqing Wu | Jianlei Yang | Qing Chen
Source: Journal of Separation Science (review, 2024-08-01)
Field: Chemistry — Analytical Chemistry

Advances in the selection of functional monomers for molecularly imprinted polymers: A review Molecularly imprinted polymers, a type of special polymer materials, are widely used in biosensing and other fields due to their ability to specifically recognize target molecules, often called "artificial receptors.". Nowadays, researchers are constantly exploring new design and synthesis methods for molecularly imprinted materials to improve the selectivity and sensitivity of molecularly imprinted materials. Among them, the selection of functional monomers has attracted great attention. This review comprehensively analyzes and discusses the selection methods of functional monomers. The most commonly used functional monomers among different types of templates are screened based on the structural properties of the template molecules, including the selection of functional monomers among ion-imprinted polymers, protein-imprinted polymers, and bacterial imprinted polymers. The rich binding sites and functional group types of multifunctional monomers are also highlighted to advance the development of molecular imprinting technology. The article further explores the current challenges and prospects in the selection of functional monomers and emphasizes multiplex experiments and computer simulations as important directions for future research. This review provides comprehensive information and constructive guidelines for researchers in selecting functional monomers in areas such as analytical chemistry and biosensors. Molecularly imprinted polymer ; Molecular imprinting ; Template ; Functional polymers ; Polymer ; Nanotechnology ; Monomer ; Molecular recognition ; Combinatorial chemistry ; Computer science ; Materials science ; Chemistry ; Molecule ; Selectivity ; Copolymer ; Organic chemistry Analytical chemistry methods development ; Molecular Sensors and Ion Detection ; Mass Spectrometry Techniques and Applications
Authors: Danail Hristozov | Elena Badetti | Paolo Bigini | Andrea Brunelli | Susan Dekkers | Luisa Diomede | Shareen H. Doak | Wouter Fransman | Agnieszka Gajewicz | Elisa Giubilato | Laura Gómez-Cuadrado | Roland Grafström | Arno C Gutleb | Sabina Halappanavar | Roland Hischier | Neil Hunt | Alberto Katsumiti | Ali Kermanizadeh | Antonio Marcomini | Elisa Moschini | Agnes G. Oomen | Lisa Pizzol | Carlos Rumbo | Otmar Schmid | Neeraj Shandilya | Vicki Stone | Stella Stoycheva | Tobias Stoeger | Blanca Suarez Merino | Lang Tran | Georgia Tsiliki | Ulla Vogel | Wendel Wohlleben | Alex Zabeo
Source: NanoImpact (review, 2024-07-01)
Field: Materials Science — Materials Chemistry

Next Generation Risk Assessment approaches for advanced nanomaterials: Current status and future perspectives This manuscript discusses the challenges of applying New Approach Methodologies (NAMs) for safe by design and regulatory risk assessment of advanced nanomaterials (AdNMs). The authors propose a framework for Next Generation Risk Assessment of AdNMs involving NAMs that is aligned to the conventional risk assessment paradigm. This framework is exposure-driven, endpoint-specific, makes best use of pre-existing information, and can be implemented in tiers of increasing specificity and complexity of the adopted NAMs. The tiered structure of the approach, which effectively combines the use of existing data with targeted testing will allow safety to be assessed cost-effectively and as far as possible with even more limited use of vertebrates. The regulatory readiness of state-of-the-art emerging NAMs is assessed in terms of Transparency, Reliability, Accessibility, Applicability, Relevance and Completeness, and their appropriateness for AdNMs is discussed in relation to each step of the risk assessment paradigm along with providing perspectives for future developments in the respective scientific and regulatory areas. Risk analysis (engineering) ; Risk assessment ; Transparency (behavior) ; Computer science ; Relevance (law) ; Reliability (semiconductor) ; Data science ; Management science ; Engineering ; Business ; Computer security Nanoparticles: synthesis and applications ; Environmental Toxicology and Ecotoxicology ; Microplastics and Plastic Pollution
Authors: Jarosław Serafin | Bartosz Dziejarski | Carlos Solís Chacón | Pilar Ramı́rez de la Piscina | Narcı́s Homs
Source: Fuel (article, 2024-01-21)
Field: Materials Science — Materials Chemistry

Medium-pressure hydrogen storage on activated carbon derived from biomass conversion This study presents the utilization of activated carbons (ACs) derived from Polypodium vulgare, a commonly available feedstock, for effective medium-pressure H2 storage. For the ACs preparation, biomass was treated with KOH and then pyrolyzed at 700–900 °C. H2 adsorption was performed at 25–100 °C and pressures up to 45 bar; nine different models (Langmuir, Freundlich, Temkin, Redlich–Peterson, Toth, Hill, Koble–Corrigan, Sips, and Radke–Prausnitz) were used for adjusting experimental H2 adsorption isotherms. The micropore volume in the ranges 1.4–2 nm and 0.3–1.4 nm was determined by N2 and CO2 adsorption at −196 and 0 °C, respectively. The textural characteristics and the H2 storage capacity of ACs depended on the carbonization temperature. All samples exhibited a considerable specific surface area of 1234–1591 m2/g, and significant volume of micropores with size below 1.4 nm. The H2 adsorption capacity is related with the micropore volume determined by CO2 adsorption. The AC prepared at 800 °C (G-800) showed the highest H2 uptake and both the highest specific surface area and volume of micropores with size below 1.4 nm. G-800 adsorbs 13.63 mmol H2/g (2.73 wt%) at 25 °C and 45 bar. G-800 sample also showed exceptional cyclic stability, keeping its adsorption capabilities after undergoing multiple adsorption–desorption cycles. The isosteric heat of adsorption of ACs was determined using the Clausius-Clapeyron equation, yielding values ranging from 5.7 to 7.7 kJ/mol. Adsorption ; Microporous material ; Langmuir ; Volume (thermodynamics) ; Activated carbon ; Carbonization ; Freundlich equation ; Hydrogen storage ; Specific surface area ; Chemistry ; Desorption ; Biomass (ecology) ; Pyrolysis ; Bar (unit) ; Carbon fibers ; Chemical engineering ; Materials science ; Analytical Chemistry (journal) ; Chromatography ; Hydrogen ; Organic chemistry ; Thermodynamics ; Composite number ; Composite material ; Catalysis Hydrogen Storage and Materials ; Carbon Dioxide Capture Technologies ; Hybrid Renewable Energy Systems
Authors: Xuan He | Ye Li | Da Zou | Haiyue Zu | Weishi Li | Yufeng Zheng
Source: Bioactive Materials (article, 2024-05-30)
Field: Materials Science — Biomaterials

An overview of magnesium-based implants in orthopaedics and a prospect of its application in spine fusion Due to matching biomechanical properties and significant biological activity, Mg-based implants present great potential in orthopedic applications. In recent years, the biocompatibility and therapeutic effect of magnesium-based implants have been widely investigated in trauma repair. In contrast, the R&D work of Mg-based implants in spinal fusion is still limited. This review firstly introduced the general background for Mg-based implants. Secondly, the mechanical properties and degradation behaviors of Mg and its traditional and novel alloys were reviewed. Then, different surface modification techniques of Mg-based implants were described. Thirdly, this review comprehensively summarized the biological pathways of Mg degradation to promote bone formation in neuro-musculoskeletal circuit, angiogenesis with H-type vessel formation, osteogenesis with osteoblasts activation and chondrocyte ossification as an integrated system. Fourthly, this review followed the translation process of Mg-based implants via updating the preclinical studies in fracture fixation, sports trauma repair and reconstruction, and bone distraction for large bone defect. Furthermore, the pilot clinical studies were involved to demonstrate the reliable clinical safety and satisfactory bioactive effects of Mg-based implants in bone formation. Finally, this review introduced the background of spine fusion surgeryand the challenges of biological matching cage development. At last, this review prospected the translation potential of a hybrid Mg-PEEK spine fusion cage design. Biocompatibility ; Biomedical engineering ; Spinal fusion ; Implant ; Materials science ; Ossification ; Bone formation ; Orthopedic surgery ; Medicine ; Surgery Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Hydrogen Storage and Materials
Authors: Jike Wang | Hao Luo | Rui Qin | Mingyang Wang | Xiaozhe Wan | Meijing Fang | Odin Zhang | Qiaolin Gou | Qun Su | Chao Shen | Ziyi You | Liwei Liu | Chang‐Yu Hsieh | Tingjun Hou | Yu Kang
Source: Chemical Science (article, 2024-12-04)
Field: Materials Science — Materials Chemistry

3DSMILES-GPT: 3D molecular pocket-based generation with token-only large language model The generation of three-dimensional (3D) molecules based on target structures represents a cutting-edge challenge in drug discovery. Many existing approaches often produce molecules with invalid configurations, unphysical conformations, suboptimal drug-like qualities, limited synthesizability, and require extensive generation times. To address these challenges, we present 3DSMILES-GPT, a fully language-model-driven framework for 3D molecular generation that utilizes tokens exclusively. We treat both two-dimensional (2D) and 3D molecular representations as linguistic expressions, combining them through full-dimensional representations and pre-training the model on a vast dataset encompassing tens of millions of drug-like molecules. This token-only approach enables the model to comprehensively understand the 2D and 3D characteristics of large-scale molecules. Subsequently, we fine-tune the model using pair-wise structural data of protein pockets and molecules, followed by reinforcement learning to further optimize the biophysical and chemical properties of the generated molecules. Experimental results demonstrate that 3DSMILES-GPT generates molecules that comprehensively outperform existing methods in terms of binding affinity, drug-likeness (QED), and synthetic accessibility score (SAS). Notably, it achieves a 33% enhancement in the quantitative estimation of QED, meanwhile the binding affinity estimated by Vina docking maintaining its state-of-the-art performance. The generation speed is remarkably fast, with the average time approximately 0.45 seconds per generation, representing a threefold increase over the fastest existing methods. This innovative 3DSMILES-GPT approach has the potential to positively impact the generation of 3D molecules in drug discovery. Security token ; Computer science ; Drug discovery ; Molecule ; Reinforcement learning ; First generation ; Biological system ; Artificial intelligence ; Chemistry ; Biology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Mohammad Mizanur Rahman Khan | Md. Mahamudul Hasan Rumon | Mobinul Islam
Source: Processes (review, 2024-12-16)
Field: Materials Science — Biomaterials

Synthesis, Rheology, Morphology, and Mechanical Properties of Biodegradable PVA-Based Composite Films: A Review on Recent Progress Biodegradable polymers play an important role in environmental concerns compared to non-biodegradable polymers. Polyvinyl alcohol (PVA) is a biodegradable polymer with film-forming properties with antimicrobial and antioxidant activities and are considered for numerous practical applications in the industry, like food packaging, pharmaceuticals, and so on. The synthesis of PVA with promising properties like rheology, morphology, and mechanical performance is significant from the application point of view in industrial sectors. It is vital to realize the drawbacks and promising prospects associated with PVA rheology, morphology, and mechanical properties and how to address the problems concerning these properties. The present review describes the contemporary advancement of numerous synthesis approaches of PVA-based composite films and their rheology, morphology, and mechanical properties. This comprehensive review offers a comprehensive discussion of various strategies to enhance the rheology, morphology, and mechanical properties of composite films. It emphasizes modifications using environmentally friendly materials such as nanoparticles, metal oxides, polymers, and others. Additionally, existing challenges and the potential for forthcoming advancements in the properties of such composite films are discussed. The correlation between the PVA-based composite films and their promising properties like rheology, morphology, and mechanical performance may provide a reference for new insights into their applications in industrial sectors. Rheology ; Materials science ; Composite number ; Morphology (biology) ; Polymer science ; Composite material ; Geology biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Junxiong Guo | Shuyi Gu | Lin Lin | Yu Liu | Ji Cai | Hongyi Cai | Yu Tian | Yuelin Zhang | Qinghua Zhang | Ze Liu | Yafei Zhang | Xiaosheng Zhang | Yuan Lin | Wen Huang | Lin Gu | Jinxing Zhang
Source: Nature Communications (article, 2024-06-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Type-printable photodetector arrays for multichannel meta-infrared imaging Multichannel meta-imaging, inspired by the parallel-processing capability of neuromorphic computing, offers considerable advancements in resolution enhancement and edge discrimination in imaging systems, extending even into the mid- to far-infrared spectrum. Currently typical multichannel infrared imaging systems consist of separating optical gratings or merging multi-cameras, which require complex circuit design and heavy power consumption, hindering the implementation of advanced human-eye-like imagers. Here, we present printable graphene plasmonic photodetector arrays driven by a ferroelectric superdomain for multichannel meta-infrared imaging with enhanced edge discrimination. The fabricated photodetectors exhibited multiple spectral responses with zero-bias operation by directly rescaling the ferroelectric superdomain instead of reconstructing the separated gratings. We also demonstrated enhanced and faster shape classification (98.1%) and edge detection (98.2%) using our multichannel infrared images compared with single-channel detectors. Our proof-of-concept photodetector arrays simplify multichannel infrared imaging systems and offer potential solutions in efficient edge detection in human-brain-type machine vision. Photodetector ; Infrared ; Optoelectronics ; Detector ; Optics ; Computer science ; Materials science ; Enhanced Data Rates for GSM Evolution ; Artificial intelligence ; Physics Metamaterials and Metasurfaces Applications ; CCD and CMOS Imaging Sensors ; Thermal Radiation and Cooling Technologies
Authors: Aref Zibaei-Rad | Mostafa Rahmati‐Joneidabad | Behrooz Alizadeh Behbahani | Morteza Taki
Source: Scientific Reports (article, 2024-01-04)
Field: Materials Science — Biomaterials

Probiotic-loaded seed mucilage-based edible coatings for fresh pistachio fruit preservation: an experimental and modeling study In this study, Lallemantia royleana mucilage (LRM) based edible coating containing 1.5 × 10<sup>8</sup> and 3 × 10<sup>9</sup> CFU/mL Lacticaseibacillus casei XN18 (Lbc1.5 and Lbc3) was designed to improve the quality and shelf-life of fresh pistachio. The fresh pistachios were coated with LRM + Lbc and their physicochemical, microbial, and sensory properties were evaluated after 1-, 5-, 15-, 25-, and 35-day storage at 4 °C. By the end of storage day, in comparison to control, the presence of probiotic isolate in the edible coating (particularly LRM + Lbc3) led to a marked decrease in fungal growth (3.1 vs. 5.8 Log CFU/g), weight loss (6.7 vs. 8.1%), and fat oxidation (0.19 vs. 0.98 meq O<sub>2</sub>/kg), and preserved total chlorophylls (8.1 vs. 5.85 mg/kg) and phenols (31.5 vs. 20.32 mg GAE/100 g), and antioxidant activity (38.95 vs. 15.18%) of samples during storage period. Furthermore, LRM + Lbc3-coated samples had a probiotic number above the recommended level (6.85-9.29 log CFU/g) throughout storage. The pistachios coated with probiotic-enriched edible coatings were greatly accepted by panelists. In the next section, Gaussian Process Regression (GPR) was used for predicting some parameters including: weight loss, TSS, Fat content, PV, Soluble carbohydrate content, Viability, Total phenolic compounds, Antioxidant activity, Mold and yeast, Total chlorophylls, Total carotenoids, Color, Odor and Overall acceptance. The results indicated that, there is a good agreement between the actual and predicted data by GPR model and it can be used for similar situation to decrease the cost of laboratory tests and increase the respond of analysis. Food science ; Probiotic ; Mucilage ; Shelf life ; Chemistry ; Carotenoid ; Antioxidant ; Horticulture ; Biology ; Botany ; Bacteria Nanocomposite Films for Food Packaging ; Food composition and properties ; Meat and Animal Product Quality
Authors: Soo Ho Choi | Yongsung Kim | Il Jeon | Hyunseok Kim
Source: Advanced Materials (review, 2024-10-19)
Field: Materials Science — Materials Chemistry

Heterogeneous Integration of Wide Bandgap Semiconductors and 2D Materials: Processes, Applications, and Perspectives Wide-bandgap semiconductors (WBGs) are crucial building blocks of many modern electronic devices. However, there is significant room for improving the crystal quality, available choice of materials/heterostructures, scalability, and cost-effectiveness of WBGs. In this regard, utilizing layered 2D materials in conjunction with WBG is emerging as a promising solution. This review presents recent advancements in the integration of WBGs and 2D materials, including fabrication techniques, mechanisms, devices, and novel functionalities. The properties of various WBGs and 2D materials, their integration techniques including epitaxial and nonepitaxial growth methods as well as transfer techniques, along with their advantages and challenges, are discussed. Additionally, devices and applications based on the WBG/2D heterostructures are introduced. Distinctive advantages of merging 2D materials with WBGs are described in detail, along with perspectives on strategies to overcome current challenges and unlock the unexplored potential of WBG/2D heterostructures. Materials science ; Heterojunction ; Nanotechnology ; Semiconductor ; Fabrication ; Scalability ; Band gap ; Engineering physics ; Optoelectronics ; Computer science ; Engineering 2D Materials and Applications ; Ga2O3 and related materials ; MXene and MAX Phase Materials