jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marta Domínguez‐Delmás
Source: Dendrochronologia (article, 2020-07-02)
Field: Chemistry — Organic Chemistry

Seeing the forest for the trees: New approaches and challenges for dendroarchaeology in the 21st century The application of tree-ring research to the study of cultural heritage has seen important conceptual and methodological developments in the 21 st century. Following the breakthrough discovery in the 1980s of the importation of timber from the south-eastern Baltic to the Low Countries for panel paintings, the historical timber trade acquired paramount relevance in European dendrochronology. The improvement of methods and tools to locate the area of origin of the wood has since become a focal line of research. Reference chronologies of different variables (ring width, earlywood, latewood, earlywood vessel size in oak, latewood density in conifers, stable isotope chronologies of δ13C, δ18O) are now being developed in areas formerly (and currently) exploited for timber production, and isotopic signatures of 87Sr/86Sr are being mapped to provide a geochemical reference. In parallel, novel techniques to identify wood species (automated wood identification, chemical biomarkers, DNA barcoding) and their application on historical and ancient wood are being explored, given that this could sometimes help narrow down the timber source area. Modern technology is playing a key role in the study of wooden objects through non-invasive methods, and collaboration with (art) historians, mathematicians, engineers and conservators has proven essential in current achievements. Tree-ring series can now be retrieved from high resolution X-ray computed tomography images, allowing the research of otherwise inaccessible pieces. This paper reviews recent advances in those fields (tree-ring based dendroprovenancing, wood species identification, chemical fingerprinting, use of genetic markers, isotopic signatures, and non-invasive methods), and discusses their implementation and challenges in dendroarchaeological studies. Dendrochronology ; Identification (biology) ; The Renaissance ; Geography ; Computer science ; Data science ; Archaeology ; History ; Ecology ; Biology Wood and Agarwood Research ; Cultural Heritage Materials Analysis ; Tree-ring climate responses
Authors: James R. Kermode
Source: Journal of Physics Condensed Matter (article, 2020-03-25)
Field: Materials Science — Materials Chemistry

f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes f90wrap is a tool to automatically generate Python extension modules which interface to Fortran libraries that makes use of derived types. It builds on the capabilities of the popular f2py utility by generating a simpler Fortran 90 interface to the original Fortran code which is then suitable for wrapping with f2py, together with a higher-level Pythonic wrapper that makes the existance of an additional layer transparent to the final user. f90wrap has been used to wrap a number of large software packages of relevance to the condensed matter physics community, including the QUIP molecular dynamics code and the CASTEP density functional theory code. Fortran ; Python (programming language) ; CASTEP ; Computer science ; Programming language ; Software ; Computational science ; Code (set theory) ; Interface (matter) ; Parallel computing ; Density functional theory ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; High-pressure geophysics and materials ; Quantum, superfluid, helium dynamics
Authors: Nathalie Kouta | Jacqueline Saliba | Nadia Saiyouri
Source: Engineering Fracture Mechanics (article, 2020-10-26)
Field: Materials Science — Polymers and Plastics

Fracture behavior of flax fibers reinforced earth concrete Materials science ; Acoustic emission ; Composite material ; Fracture (geology) ; Bending ; Ductility (Earth science) ; Fracture mechanics ; Digital image correlation ; Flexural strength ; Bridging (networking) ; Creep Natural Fiber Reinforced Composites ; Geotechnical Engineering and Soil Stabilization ; Innovative concrete reinforcement materials
Authors: Alzhan Baimenov | Dmitriy Berillo | Κωνσταντίνος Μουστάκας | Vassilis J. Inglezakis
Source: Journal of Hazardous Materials (article, 2020-05-27)
Field: Materials Science — Materials Chemistry

Efficient removal of mercury (II) from water by use of cryogels and comparison to commercial adsorbents under environmentally relevant conditions Mercury (programming language) ; Adsorption ; Activated carbon ; Chemistry ; Chloride ; Aqueous solution ; Nitrate ; Seawater ; Water treatment ; Environmental chemistry ; Powdered activated carbon treatment ; Vinyl chloride ; Organic chemistry ; Environmental engineering ; Environmental science ; Polymer ; Copolymer Graphene research and applications ; Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal
Authors: Joel Strickland | Bogdan Nenchev | Hongbiao Dong
Source: Crystals (article, 2020-07-20)
Field: Materials Science — Materials Chemistry

On Directional Dendritic Growth and Primary Spacing—A Review The primary spacing is intrinsically linked with the mechanical behavior of directionally solidified materials. Because of this relationship, a significant amount of solidification work is reported in the literature, which relates the primary spacing to the process variables. This review provides a comprehensive chronological narrative on the development of the directional dendritic growth problem over the past 85 years. A key focus within this review is detailing the relationship between key solidification parameters, the operating point of the dendrite tip, and the primary spacing. This review critiques the current state of directional dendritic growth and primary spacing modelling, briefly discusses dendritic growth computational and experimental research, and suggests areas for future investigation. Dendrite (mathematics) ; Key (lock) ; Narrative review ; Directional solidification ; Primary (astronomy) ; Focus (optics) ; Work (physics) ; Mechanical engineering ; Materials science ; Nanotechnology ; Biology ; Engineering ; Optics ; Composite material ; Physics ; Mathematics ; Ecology ; Geometry ; Psychology ; Microstructure Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; High Temperature Alloys and Creep
Authors: Ling Wang | Chengyun Zhang | Renren Bai | Jianjun Li | Hongliang Duan
Source: Chemical Communications (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Heck reaction prediction using a transformer model based on a transfer learning strategy A proof-of-concept methodology for addressing small amounts of chemical data using transfer learning is presented. We demonstrate this by applying transfer learning combined with the transformer model to small-dataset Heck reaction prediction. Introducing transfer learning significantly improved the accuracy of the transformer-transfer learning model (94.9%) over that of the transformer-baseline model (66.3%). Transfer of learning ; Transformer ; Computer science ; Heck reaction ; Artificial intelligence ; Machine learning ; Chemistry ; Engineering ; Organic chemistry ; Electrical engineering Machine Learning in Materials Science ; Topic Modeling ; Text and Document Classification Technologies
Authors: Yu Bai | Feng Qin | Yinxiang Lu
Source: ACS Applied Materials & Interfaces (article, 2020-10-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multifunctional Electromagnetic Interference Shielding Ternary Alloy (Ni–W–P) Decorated Fabric with Wide-Operating-Range Joule Heating Performances Flexible electromagnetic interference (EMI) shielding textiles with wide-operating-range Joule heating performances are urgently indispensable in the application of artificial intelligence, communication industry, and wearable electronics. Herein, a simple and cost-effective approach is proposed to construct multifunctional textiles by electroless depositing a nickel-tungsten-phosphorus (Ni-W-P) ternary alloy on a polyamide (PA) fabric. The resultant fabric with a thickness of ∼117 μm exhibits a favorable EMI shielding effectiveness (SE) of 43.6 dB within 2-12.5 GHz. Particularly, finite difference time domain (FDTD) simulation was introduced to investigate the effects of the PA fabric mesh number and Ni-W ratio on the EMI SE value, which was validated by experimental results. In addition, the conductive fabric demonstrates excellent heating efficiency (up to 140 °C under 2 V within 60 s), a wide operating range (from 40 to 140 °C), and simultaneously, satisfactory reproducibility by undergoing dozens of heating and cooling cycles. Notably, EMI SE of the multifunctional fabric remains unchanged even after a series of durability measurements including 180 °C heating, ultrasonication treatment, and repetitive peeling tests, respectively. Therefore, the prepared Ni-W-P coated PA fabric with prominent chemical stability and mechanical robustness endows enormous potential in multi-scene applications. Materials science ; Electromagnetic shielding ; Ternary operation ; Alloy ; Joule heating ; Electromagnetic interference ; Composite material ; Range (aeronautics) ; Interference (communication) ; Joule (programming language) ; Optoelectronics ; Metallurgy ; Electrical engineering Electromagnetic wave absorption materials ; Material Properties and Applications ; Electromagnetic Compatibility and Noise Suppression
Authors: Yunmeng Jiang | Yanhua Cheng | Shunjie Liu | Haoke Zhang | Xiaoyan Zheng | Ming Chen | Michidmaa Khorloo | Hengxue Xiang | Ben Zhong Tang | Meifang Zhu
Source: National Science Review (article, 2020-06-15)
Field: Materials Science — Materials Chemistry

Solid-state intramolecular motions in continuous fibers driven by ambient humidity for fluorescent sensors One striking feature of molecular rotors is their ability to change conformation with detectable optical signals through molecular motion when stimulated. However, due to the strong intermolecular interactions, synthetic molecular rotors have often relied on fluid environments. Here, we take advantage of the solid-state intramolecular motion of aggregation-induced emission (AIE) molecular rotors and one-dimensional fibers, developing highly sensitive optical fiber sensors that respond to ambient humidity rapidly and reversibly with observable chromatic fluorescence change. Moisture environments induce the swelling of the polymer fibers, activating intramolecular motions of AIE molecules to result in red-shifted fluorescence and linear response to ambient humidity. In this case, polymer fiber provides a process-friendly architecture and a physically tunable medium for the embedded AIE molecules to manipulate their fluorescence response characteristics. Assembly of sensor fibers could be built into hierarchical structures, which are adaptive to diverse-configuration for spatial-temporal humidity mapping, and suitable for device integration to build light-emitting sensors as well as touchless positioning interfaces for intelligence systems. Intramolecular force ; Fluorescence ; Materials science ; Intermolecular force ; Humidity ; Polymer ; Fiber ; Molecule ; Optical fiber ; Nanotechnology ; Chemical physics ; Photochemistry ; Optoelectronics ; Optics ; Chemistry ; Composite material ; Physics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Nabasmita Maity | Arnab Dawn
Source: Polymers (review, 2020-03-23)
Field: Materials Science — Polymers and Plastics

Conducting Polymer Grafting: Recent and Key Developments Since the discovery of conductive polyacetylene, conductive electroactive polymers are at the focal point of technology generation and biocommunication materials. The reasons why this research never stops growing, are twofold: first, the demands from the advanced technology towards more sophistication, precision, durability, processability and cost-effectiveness; and second, the shaping of conducting polymer research in accordance with the above demand. One of the major challenges in conducting polymer research is addressing the processability issue without sacrificing the electroactive properties. Therefore, new synthetic designs and use of post-modification techniques become crucial than ever. This quest is not only advancing the field but also giving birth of new hybrid materials integrating merits of multiple functional motifs. The present review article is an attempt to discuss the recent progress in conducting polymer grafting, which is not entirely new, but relatively lesser developed area for this class of polymers to fine-tune their physicochemical properties. Apart from conventional covalent grafting techniques, non-covalent approach, which is relatively new but has worth creation potential, will also be discussed. The aim is to bring together novel molecular designs and strategies to stimulate the existing conducting polymer synthesis methodologies in order to enrich its fascinating chemistry dedicated toward real-life applications. Nanotechnology ; Conductive polymer ; Polyacetylene ; Grafting ; Sophistication ; Polymer ; Materials science ; Computer science ; Polymer science ; Biochemical engineering ; Engineering Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Electrochemical sensors and biosensors
Authors: Calogero Giancarlo Piscopo | Carlos M. Granadeiro | Salete S. Balula | D. Bošković
Source: ChemCatChem (article, 2020-06-22)
Field: Chemistry — Inorganic Chemistry

Metal‐Organic Framework‐Based Catalysts for Oxidative Desulfurization Abstract Oxidative desulfurization (ODS) is emerging as the most promising methodology to remove refractive naturally occurring sulfides from fossil fuels. Metal‐organic frameworks (MOFs), a fascinating class of materials, are suitable as catalysts for this process due to the theoretical infinite number of combinations of polynuclear metal clusters and organic linkers. A rational fine‐tuning of the material structure, porosity and chemical functionality have given rise to a considerable number of MOF‐based catalytic active materials. Furthermore, MOFs can act as host, with programmable cavity sizes to accommodate catalytic species, forming novel robust catalytic MOF composite materials. Herein an account of this growing field of heterogeneous catalysis is reported and discussed, aiming to point out future outlooks and perspectives. Flue-gas desulfurization ; Catalysis ; Materials science ; Metal-organic framework ; Porosity ; Nanotechnology ; Heterogeneous catalysis ; Metal ; Chemical engineering ; Chemistry ; Organic chemistry ; Metallurgy ; Composite material ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Catalysis and Hydrodesulfurization Studies
Authors: Duangkamon Suttipat | Sopon Butcha | Sunpet Assavapanumat | Thana Maihom | Bhavana Gupta | Adeline Perro | Nešo Šojić | Alexander Kuhn | Chularat Wattanakit
Source: ACS Applied Materials & Interfaces (article, 2020-07-20)
Field: Chemistry — Inorganic Chemistry

Chiral Macroporous MOF Surfaces for Electroassisted Enantioselective Adsorption and Separation The development of surfaces with chiral features is a fascinating challenge for modern materials science, especially when they are used for chiral separation technologies. In this contribution, the design of hierarchically structured chiral macroporous zeolitic imidazolate framework-8 (ZIF-8) electrodes is presented. They are elaborated by an electrochemical deposition-dissolution technique based on the electrodeposition of metal through a colloidal crystal template, followed by controlled electrooxidation. This generates locally metal cations, which can interact with a chiral ligand present in the solution to form metal-organic frameworks (MOFs). The macroporous structure facilitates the access of the chiral recognition sites, located in the mesoporous MOF, and thus helps to overcome mass transport limitations. The efficiency of the designed functional materials for chiral adsorption and separation can be fine-tuned by applying an adjustable electric potential to the electrode surfaces. This hierarchical chiral ZIF-8 structure was deposited at the walls of a microfluidic device and used as a stationary phase for enantioselective separation. The potential-controlled interaction between the stationary phase and the chiral analytes allows baseline separation of two enantiomers. This opens up interesting perspectives for using hierarchically structured chiral MOFs as an efficient material for the selective adsorption and separation of chiral compounds. Materials science ; Enantioselective synthesis ; Enantiomer ; Adsorption ; Mesoporous material ; Metal-organic framework ; Colloidal crystal ; Selective adsorption ; Imidazolate ; Nanotechnology ; Chemical engineering ; Zeolitic imidazolate framework ; Combinatorial chemistry ; Colloid ; Organic chemistry ; Catalysis ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Covalent Organic Framework Applications
Authors: Cong Yu | Qi Ding | Jianbo Hu | Qingju Wang | Xili Cui | Huabin Xing
Source: Chemical Engineering Journal (article, 2020-09-09)
Field: Chemistry — Inorganic Chemistry

Selective capture of carbon dioxide from humid gases over a wide temperature range using a robust metal–organic framework Chemistry ; Metal-organic framework ; Adsorption ; Carbon dioxide ; Selectivity ; Enthalpy ; Flue gas ; Physisorption ; Atmospheric temperature range ; Oxalate ; Gas separation ; Chemical engineering ; Inorganic chemistry ; Thermodynamics ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Chenyang Cai | Zechang Wei | Yangze Huang | Chenfeng Ding | Pei Wang | Jianyue Song | Leixin Deng | Yu Fu | W.H. Zhong
Source: ACS Applied Materials & Interfaces (article, 2020-02-11)
Field: Materials Science — Surfaces, Coatings and Films

Ultralight Programmable Bioinspired Aerogels with an Integrated Multifunctional Surface for Self-Cleaning, Oil Absorption, and Thermal Insulation via Coassembly Creating a configurable and controllable surface for structure-integrated multifunctionality of ultralight aerogels is of significance but remains a huge challenge because of the critical limitations of mechanical vulnerability and structural processability. Herein, inspired by <i>Salvinia minima</i>, the facile and one-step coassembly approach is developed to allow the structured aerogels to spontaneously replicate <i>Salvinia</i>-like textures for function-adaptable surfaces morphologically. The in situ superimposed construction of bioinspired topography and intrinsic topology is for the first time performed for programmable binary architectures with multifunctionality without engendering structural vulnerability and functional disruption. By introducing the binding groups for hydrophobicity tailoring, functionalized nanocellulose (f-NC) is prepared via mechanochemistry as a structural, functional, and topographical modifier for a multitasking role. The self-generated bioinspired surface with f-NC greatly maintains the structural unity and mechanical robustness, which enable self-adaptability and self-supporting of surface configurations. With fine-tuning of nucleation-driving, the binary microstructures can be controllably diversified for structure-adaptable multifunctionalities. The resulting ultralight <i>S. minima</i>-inspired aerogels (e.g., 0.054 g cm<sup>-3</sup>) presented outstanding temperature-endured elasticity (e.g., 90.7% high-temperature compress-recovery after multiple cycles), durable superhydrophobicity, anti-icing properties, oil absorbency efficiency (e.g., 60.2 g g<sup>-1</sup>), and thermal insulating (e.g., 0.075 W mK<sup>-1</sup>), which are superior to these reported on the overall performance. This coassembly strategy offers the opportunities for the design of ultralight materials with topography- and function-tailorable features to meet the increasing demands in many fields such as smart surfaces and self-cleaning coatings. Materials science ; Nanotechnology ; Nanomanufacturing ; Nanocellulose ; Composite material ; Chemical engineering Surface Modification and Superhydrophobicity ; Aerogels and thermal insulation ; Electrospun Nanofibers in Biomedical Applications
Authors: Claire Empel | Sripati Jana | René M. Koenigs
Source: Molecules (review, 2020-02-17)
Field: Chemistry — Organic Chemistry

C-H Functionalization via Iron-Catalyzed Carbene-Transfer Reactions The direct C-H functionalization reaction is one of the most efficient strategies by which to introduce new functional groups into small organic molecules. Over time, iron complexes have emerged as versatile catalysts for carbine-transfer reactions with diazoalkanes under mild and sustainable reaction conditions. In this review, we discuss the advances that have been made using iron catalysts to perform C-H functionalization reactions with diazoalkanes. We give an overview of early examples employing stoichiometric iron carbene complexes and continue with recent advances in the C-H functionalization of C(sp<sup>2</sup>)-H and C(sp<sup>3</sup>)-H bonds, concluding with the latest developments in enzymatic C-H functionalization reactions using iron-heme-containing enzymes. Surface modification ; Carbene ; Catalysis ; Chemistry ; Combinatorial chemistry ; Stoichiometry ; Organic chemistry Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions
Authors: Jiawei Zhang | P. Hu | Haifeng Wang
Source: The Journal of Physical Chemistry C (article, 2020-04-22)
Field: Materials Science — Materials Chemistry

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction The prediction of chemisorption energy to facilitate the high-throughput screening of active catalysts has been long pursued but remains challenging. In particular, amorphous materials usually exhibit superior activity and have drawn ever-increasing attention in heterogeneous catalysis. However, the insight into the basic structure–property relation remains far from sufficient owing to their disordered structure and untracked surface state, let alone the effective prediction of adsorption energy. Here, employing the amorphous Ni2P catalyst as an example and powerful machine learning (ML) models, we propose an effective strategy that enables fast and quantitative prediction of the adsorption energy of hydrogen on amorphous Ni2P surfaces. Specifically, our method decomposes the difficult prediction of adsorption energy on amorphous surfaces into two subproblems: frozen adsorption energy and relaxation energy. By training with a set of ab initio adsorption energies within a wide configuration space, we succeed to predict the adsorption energies with ∼0.1 eV error by adopting the feature only relying on local chemical environment. Our strategy allows us to successfully implement the high-throughput exploration of active sites for hydrogen evolution reaction (HER). This work builds a predictive model of site-specific chemisorption energy, and the related statistical analysis underpins the fundamental understanding of the chemical bond, which could largely facilitate rational design of active amorphous catalysts. Chemisorption ; Amorphous solid ; Adsorption ; Catalysis ; Materials science ; Throughput ; Ab initio ; Nanotechnology ; Chemical physics ; Computer science ; Chemistry ; Physical chemistry ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science