jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ziyi Han | Shengqiang Wu | Huang Chun | Fengyuan Xuan | Xiaocang Han | Youwen Long | Qing Zhang | Junxiang Li | Yuan Meng | Lin Wang | Jiahuan Zhou | Wenping Hu | Jingsi Qiao | Dechao Geng | Xiaoxu Zhao
Source: Nature Communications (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Atomically engineering interlayer symmetry operations of two-dimensional crystals Crystal symmetry, which governs the local atomic coordination and bonding environment, is one of the paramount constituents that intrinsically dictate materials' functionalities. However, engineering crystal symmetry is not straightforward due to the isotropically strong covalent/ionic bonds in crystals. Layered two-dimensional materials offer an ideal platform for crystal engineering because of the ease of interlayer symmetry operations. However, controlling the crystal symmetry remains challenging due to the ease of gliding perpendicular to the Z direction. Herein, we proposed a substrate-guided growth mechanism to atomically fabricate AB'-stacked SnSe<sub>2</sub> superlattices, containing alternating SnSe<sub>2</sub> slabs with periodic interlayer mirror and gliding symmetry operations, by chemical vapor deposition. Some higher-order phases such as 6 R, 12 R, and 18 C can be accessed, exhibiting modulated nonlinear optical responses suggested by first-principle calculations. Charge transfer from mica substrates stabilizes the high-order SnSe<sub>2</sub> phases. Our approach shows a promising strategy for realizing topological phases via stackingtronics. Symmetry (geometry) ; Computer science ; Physics ; Geometry ; Mathematics Electronic and Structural Properties of Oxides ; Graphene research and applications ; 2D Materials and Applications
Authors: Amy Farmer | Kelly Brown | Neil T. Hunt
Source: Vibrational Spectroscopy (article, 2024-06-25)
Field: Chemistry — Spectroscopy

Spectroscopy 2050 – The future of ultrafast 2D-IR spectroscopy The intention of this review is to reflect on the development of ultrafast 2D-IR spectroscopy to date and to attempt to envisage how the technique might develop in the period between now and 2050. As ultrafast 2D-IR spectroscopy measurements were first-reported in 1998, the timing of this article represents a ‘halfway’ stage, allowing us to look back on 26 years of development to provide a perspective on what the next 26 years might bring. We begin by briefly introducing the method and summarising the development of 2D-IR experiments thus far, but then focus on the most recent advances in technology, sample handling and data analysis methods to inform a discussion on the direction of travel for the field in terms of measurement capabilities. Finally, we examine the most recent applications of 2D-IR, with a particular focus on emerging research areas to show how the field continues to explore new challenges and provide novel insights. Ultrashort pulse ; Perspective (graphical) ; Field (mathematics) ; Spectroscopy ; Data science ; Focus (optics) ; Nanotechnology ; Computer science ; Materials science ; Physics ; Optics ; Artificial intelligence ; Mathematics Spectroscopy and Laser Applications ; Spectroscopy and Quantum Chemical Studies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Nathan Davison | Jack M. Hemingway | Corinne Wills | Tomislav Stolar | Paul G. Waddell | Casey Dixon | Luke Barron | James A. Dawson | Erli Lu
Source: Inorganic Chemistry (article, 2024-07-29)
Field: Chemistry — Organic Chemistry

Mechanochemical Synthesis of a Sodium Anion Complex [Na<sup>+</sup>(2,2,2-cryptand)Na<sup>–</sup>] and Studies of Its Reactivity: Two-Electron and One-Electron Reductions Group 1 metal molecular chemistry is dominated by a +1 oxidation state, while a 0 oxidation state is widespread in the metals. A more exotic, yet still available, oxidation state of group 1 metal is -1, i.e., alkalide. Reported as early as the 1970s, the alkalides appear in every modern inorganic chemistry textbook as an iconic chemical curiosity, yet their reactivity remains unexplored. This is due to their synthetic hurdles. In this work, we report the first facile synthesis of the archetypical alkalide complex, [Na<sup>+</sup>(2,2,2-cryptand)Na<sup>-</sup>], which allows us to unveil a versatile reactivity profile of this once exotic species. Chemistry ; Cryptand ; Reactivity (psychology) ; Oxidation state ; Inorganic chemistry ; Ion ; Metal ; Hypervalent molecule ; Electron ; Sodium ; Medicinal chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Crystallography and molecular interactions ; Coordination Chemistry and Organometallics
Authors: Muthukumar Raghunathan | Ashish Kapoor | Praveen Kumar | Ananya Laxshmivarahan | S. C. Tripathi | Ahmad Irfan | Dan Bahadur Pal
Source: Luminescence (review, 2024-07-01)
Field: Materials Science — Materials Chemistry

Nanostructured transition metal dichalcogenides‐based colorimetric sensors: Synthesis, characterization, and emerging applications Nanostructured transition metal dichalcogenides (TMDCs) have garnered significant attention as prospective materials for the development of highly sensitive and versatile colorimetric sensors. This work explores the synthesis, characterization, and emerging applications of TMDC-based sensors, focusing on their unique structural aspects and inherent properties. The synthesis methods involve tailored fabrication techniques, such as chemical vapor deposition and hydrothermal processes, aimed at producing well-defined nanostructures that enhance sensor performance. Characterization techniques, including microscopy, spectroscopy, and surface analysis, are employed to elucidate the structural and chemical features of the nanostructured TMDCs. These analyses provide insights into the correlation between the material's morphology and its sensing capabilities. The colorimetric sensing mechanism relies on the modulation of optical properties in response to specific analytes, enabling rapid and visual detection. The emerging applications of TMDC-based colorimetric sensors span diverse fields, including environmental monitoring, healthcare, and industrial processes. The sensors exhibit high sensitivity, selectivity, and real-time response, making them ideal candidates for detecting various target analytes. Furthermore, their integration with complementary technologies such as microfluidics, can facilitate the development of on-site and point-of-care applications. This work highlights the interdisciplinary significance of nanostructured TMDC-based colorimetric sensors and underscores their potential contributions to addressing contemporary challenges in sensing technology. Transition metal ; Characterization (materials science) ; Nanotechnology ; Materials science ; Chemistry ; Catalysis ; Organic chemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Ikram Jomaa | Noureddine Issaoui | Fehmi Bardak | Thierry Roisnel | Ahmet Ataç | Houda Marouani
Source: Journal of Molecular Structure (article, 2024-10-18)
Field: Chemistry — Physical and Theoretical Chemistry

Empirical, computational studies and non-covalent interactions analysis of a novel salt with cadmium transition metal precursor Chemistry ; Cadmium ; Covalent bond ; Transition metal ; Salt (chemistry) ; Metal ; Computational chemistry ; Organic chemistry Crystallography and molecular interactions ; Chemical Thermodynamics and Molecular Structure ; Crystallization and Solubility Studies
Authors: Adhika Setiawan | Tiancheng Pu | Israel E. Wachs | Srinivas Rangarajan
Source: ACS Catalysis (article, 2024-11-19)
Field: Materials Science — Materials Chemistry

Expanding the Reaction Network of Ethylene Epoxidation on Partially Oxidized Silver Catalysts An extended microkinetic model (MKM) for the selective oxidation of ethylene to ethylene oxide (EO) is presented, based on an oxidic representation of the silver (Ag) surface, namely, the p(4 × 4) oxidic reconstruction of the Ag(111) phase to mimic the significant oxygen coverage under reaction conditions, as is evidenced by recent operando spectroscopic studies. The MKM features three pathways each for producing either ethylene oxide (EO) or carbon dioxide (CO<sub>2</sub>), including the common intermediate or oxometallacycle (OMC) pathway, an atomic oxygen pathway, as well as pathways centered around the role of a diatomic oxygen species occupying an oxygen vacancy (O<sub>2</sub>/O*). The MKM uses a composite set of experimental and density functional theory (DFT) kinetic parameters, which is further optimized and trained on experimental reaction data. A multistart ensemble approach was used to ensure a thorough sampling of the solution space, and a closer analysis was performed on the best-performing, physically meaningful solution. In agreement with published DFT data, the optimized MKM observed that the OMC pathway heavily favors the total combustion pathway and alone is insufficient in explaining the ∼50% EO selectivity commonly reported. Furthermore, it confirmed the pivotal role of the O<sub>2</sub>/O* species in the flux-carrying pathways for EO production. The MKM additionally highlights the fluctuating nature of the catalyst surface, in that the proportion of metallic to oxidic phase changes according to the reaction conditions, accordingly resulting in kinetic implications. Catalysis ; Ethylene ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: Fowzia S. Alamro | Hoda A. Ahmed | Nuha Salamah Alharbi | Nada S. Al‐Kadhi | Omaima A. Alhaddadd | Magdi M. Naoum | Mohamed A. El‐Atawy
Source: ACS Omega (article, 2024-07-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mesophase Behavior of Molecules Containing Three Benzene Rings Connected via Imines and Ester Linkages Ten new compounds based on the methineazo-azomethine (CH=N-N=CH) and ester linking groups were prepared and investigated for their mesophase behavior and optical stability, and liquid crystals of 4-substituted phenyl methineazo-azomethine phenyl 4-alkoxybenzoates, <b>I</b> <i>n</i> <sub><b>a-e</b></sub> , were investigated. An alkoxy group with a length between 8 and 12 carbons is attached to the phenyl eater wing, while the other terminal ring is substituted in its 4-position with one of the polar NO<sub>2</sub>, F, Cl, CH<sub>3</sub>O, and N(CH<sub>3</sub>)<sub>2</sub> groups. The molecular structures of the newly prepared compounds were verified by using <sup>1</sup>H NMR, <sup>13</sup>C NMR, and elemental analysis. Differential scanning calorimetry and polarized optical microscopy were applied to investigate their mesophase behavior. All members of the prepared homologous series showed excellent thermal mesomorphic stability over wide temperature ranges. The geometrical and thermal properties of the investigated compounds were verified via density functional theory (DFT). The theoretical results revealed that all of the compounds are almost planar. Finally, the experimentally established values of the mesophase data were correlated with the predicted quantum chemical characteristics evaluated by DFT. Mesophase ; Differential scanning calorimetry ; Alkoxy group ; Thermal stability ; Carbon-13 NMR ; Benzene ; Molecule ; Proton NMR ; Ring (chemistry) ; Crystallography ; Materials science ; Density functional theory ; Chemistry ; Organic chemistry ; Computational chemistry ; Phase (matter) Liquid Crystal Research Advancements ; Photochromic and Fluorescence Chemistry ; Synthesis and Properties of Aromatic Compounds
Authors: Mehdi Razavifar | Ali Khoshsima | Masoud Riazi | James J. Sheng | Ehsan Esmaeilnezhad
Source: Petroleum Research (article, 2024-04-29)
Field: Materials Science — Materials Chemistry

Recent developments, challenges, and prospects of carbon dots (CDs) for fluid flow investigation in porous media Carbon nanostructures exhibit unique physicochemical properties and play a significant role in modern and advanced technologies. Carbon dots (CDs) are a subset of carbon-based particles less than 20 nm in size. In this study, a comprehensive review was performed on the applications of CDs for fluid flow investigations in porous media. CD technology provides precious information about the heterogeneity and permeability of the rock and the existence of a sealed part between the wells in the hydrocarbon reservoir. Studying the volume and flow potential of aquifers is another application of CD in fluid flow study. CDs can be used as an additive in the fluid to modify the chemical or physical properties. Adding CD to injected fluid in the reservoir can change the rheological properties of the fluid and reduce its viscosity. CD injection as a nanofluid in the reservoir rock increases the oil recovery factor and decreases injection pressure due to the change in the wettability of rock from oil-wet to water-wet and the reduction of interfacial tension between the fluids. The mobility and performance of CDs in pore scale are related to some parameters including ionic strength, pH, pore size distribution, and type of fluids in porous media. • Using CD as a tracer provides precious information about the heterogeneity and permeability of reservoir rock, the volume of aquifer, and the existence of a sealed part in the reservoir. • Adding CD to injected fluid can change the rheological properties of the fluid and reduce its viscosity. • CD injection as a nanofluid increases the oil recovery factor and decreases injection pressure due to the change in the wettability of reservoir rock. • CDs reduce the roughness of pore surfaces due to the adsorption on the pores. • Mobility and performance of CDs in the pore scale are related to some parameters including ionic strength, pH, pore size distribution, and type of fluids. Porous medium ; Nanotechnology ; Materials science ; Carbon fibers ; Porosity ; Business ; Composite material Carbon and Quantum Dots Applications ; Caching and Content Delivery ; Opportunistic and Delay-Tolerant Networks
Authors: Henrik Eliasson | Rolf Erni
Source: npj Computational Materials (article, 2024-08-03)
Field: Materials Science — Materials Chemistry

Localization and segmentation of atomic columns in supported nanoparticles for fast scanning transmission electron microscopy To accurately capture the dynamic behavior of small nanoparticles in scanning transmission electron microscopy, high-quality data and advanced data processing is needed. The fast scan rate required to observe structural dynamics inherently leads to very noisy data where machine learning tools are essential for unbiased analysis. In this study, we develop a workflow based on two U-Net architectures to automatically localize and classify atomic columns at particle-support interfaces. The model is trained on non-physical image simulations, achieves sub-pixel localization precision, high classification accuracy, and generalizes well to experimental data. We test our model on both in situ and ex situ experimental time series recorded at 5 frames per second of small Pt nanoparticles supported on CeO<sub>2</sub>(111). The processed movies show sub-second dynamics of the nanoparticles and reveal site-specific movement patterns of individual atomic columns. Nanoparticle ; Segmentation ; Characterization (materials science) ; Transmission electron microscopy ; Pixel ; Computer science ; Workflow ; Materials science ; In situ ; Scanning electron microscope ; Scanning transmission electron microscopy ; Microscopy ; Artificial intelligence ; Biological system ; Nanotechnology ; Optics ; Chemistry ; Physics ; Database Machine Learning in Materials Science ; Theoretical and Computational Physics ; Advanced Electron Microscopy Techniques and Applications
Authors: Muhamad Akrom
Source: Journal of Multiscale Materials Informatics (review, 2024-04-29)
Field: Materials Science — Materials Chemistry

Green Corrosion Inhibitors for Iron Alloys: A Comprehensive Review of Integrating Data-Driven Forecasting, Density Functional Theory Simulations, and Experimental Investigation This comprehensive review delves into the realm of green corrosion inhibitors for iron alloys, focusing on a thorough exploration guided by data-driven investigation, density functional theory (DFT) simulations, and experimental validation. Harnessing the potential of plant extracts, this study scrutinizes their effectiveness in mitigating corrosion in iron alloys through a multi-faceted approach. By integrating computational modeling with empirical experimentation, a deeper understanding of the inhibitive mechanisms is achieved, offering insights into their practical application. The review synthesizes findings from diverse studies, elucidating the pivotal role of DFT in predicting inhibitor behavior and optimizing their performance. Furthermore, experimental validation provides crucial validation of theoretical predictions, highlighting the synergistic relationship between simulation and real-world application. Through this journey of exploration, the review underscores the promise of green corrosion inhibitors derived from natural sources, paving the way for sustainable corrosion control practices in the realm of iron alloys. Corrosion ; Density functional theory ; Computer science ; Materials science ; Metallurgy ; Chemistry ; Computational chemistry Corrosion Behavior and Inhibition ; Material Properties and Failure Mechanisms ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Rachel Woods‐Robinson | Monica Morales‐Masis | Geoffroy Hautier | Andrea Crovetto
Source: PRX Energy (article, 2024-08-05)
Field: Materials Science — Materials Chemistry

From Design to Device: Challenges and Opportunities in Computational Discovery of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>p</mml:mi></mml:math>-Type Transparent Conductors A high-performance <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><a:mi>p</a:mi></a:math>-type transparent conductor (TC) does not yet exist but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices. High-throughput computational material screenings have been a promising approach to filter databases and identify new <d:math xmlns:d="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><d:mi>p</d:mi></d:math>-type TC candidates and some of these predictions have been experimentally validated. However, most of these predicted candidates do not have experimentally achieved properties on par with <g:math xmlns:g="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><g:mi>n</g:mi></g:math>-type TCs used in solar cells and therefore have not yet been used in commercial devices. Thus, there is still a significant divide between transforming predictions into results that are actually achievable in the laboratory and an even greater lag in scaling predicted materials into functional devices. In this perspective, we outline some of the major disconnects in this materials discovery process—from scaling computational predictions into synthesizable crystals and thin films in the laboratory to scaling laboratory-grown films into real-world solar devices—and share insights to inform future strategies for TC discovery and design. Published by the American Physical Society 2024 Scroll ; Computer science ; Computer graphics (images) ; Engineering ZnO doping and properties ; Nanowire Synthesis and Applications ; Electronic and Structural Properties of Oxides
Authors: Doan Thi Kieu Anh | Pham Hong Minh | Kohei Yamanoi | Marilou Cadatal‐Raduban | Mui Viet Luong | Do Minh Hieu | Nguyen Dai Hung
Source: Applied Sciences (article, 2024-10-11)
Field: Materials Science — Materials Chemistry

Electronic, Optical and Thermoelectric Properties of Two-Dimensional Molybdenum Carbon Mo2C-MXenes We investigate the structural, electronic, optical, and thermoelectric properties of three compositions of Mo2C-MXenes (Mo2CF2, Mo2C(OH)2, and Mo2CO2) from monolayer to multilayer by first principles calculation within Density Functional Theory (DFT) and Boltzmann transport theory. Firstly, the atomic structures of Mo2C-MXenes are optimized, and their respective structures are created with comparative research. Secondly, their electronic band structures and optical properties are studied in detail. The estimation of the bandgap energy of Mo2C-MXenes with its functionalization reveal that most Mo2CF2 and Mo2C(OH)2 layers are semiconductors, while Mo2CO2 behaves as a metal. The electrical and optical properties can be altered by controlling the on-surface functional groups and the number of layers. Computation of the thermoelectric (TE) properties of Mo2C-MXenes reveals that, upon heating to 600 K, Mo2CF2 and Mo2C(OH)2 exhibit a high Seebeck coefficient and a relatively high electrical conductivity. The Seebeck coefficient reaches ~400 µV K−1 at room temperature for all layers of Mo2CF2 MXenes. Our results prove that Mo2CF2 is considered a promising material for thermoelectric devices, while Mo2CO2 does not possess better thermoelectric performance. Mo2C-MXenes from monolayer to multilayer have outstanding properties, such as flexible bandgap energy and high thermal stability, making them promising candidates for many applications, including energy storage and electrode applications. Materials science ; MXenes ; Molybdenum ; Carbon fibers ; Engineering physics ; Nanotechnology ; Metallurgy ; Physics ; Composite material MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Jianxia Lv | Rui Huang | Kun Zeng | Zhen Zhang
Source: Biosensors (article, 2024-07-15)
Field: Materials Science — Materials Chemistry

Magnetic Immunoassay Based on Au Pt Bimetallic Nanoparticles/Carbon Nanotube Hybrids for Sensitive Detection of Tetracycline Antibiotics Misusage of tetracycline (TC) antibiotics residue in animal food has posed a significant threat to human health. Therefore, there is an urgent need to develop highly sensitive and robust assays for detecting TC. In the current study, gold and platinum nanoparticles were deposited on carbon nanotubes (CNTs) through the superposition method (Au@Pt/CNTs-s) and one-pot method (Au@Pt/CNTs-o). Au@Pt/CNTs-s displayed higher enzyme-like activity than Au@Pt/CNTs-o, which were utilized for the development of sensitive magnetic immunoassays. Under the optimized conditions, the limits of detection (LODs) of magnetic immunoassays assisted by Au@Pt/CNTs-s and Au@Pt/CNTs-o against TCs could reach 0.74 ng/mL and 1.74 ng/m, respectively, which were improved 6-fold and 2.5-fold in comparison with conventional magnetic immunoassay. In addition, the measurement of TC-family antibiotics was implemented by this assay, and ascribed to the antibody used that could recognize TC, oxytetracycline, chlortetracycline, and doxycycline with high cross-reactivity. Furthermore, the method showed good accuracy (recoveries, 92.1-114.5% for milk; 88.6-92.4% for pork samples), which also were applied for determination of the targets in real samples. This study provides novel insights into the rapid detection of targets based on high-performance nanocatalysts. Bimetallic strip ; Immunoassay ; Carbon nanotube ; Tetracycline ; Nanoparticle ; Nanotechnology ; Antibiotics ; Chemistry ; Materials science ; Medicine ; Catalysis ; Antibody ; Organic chemistry ; Biochemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection