jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eduardo Bolea‐Fernandez | Robert Clough | Andrew Fisher | Bridget Gibson | Ben Russell
Source: Journal of Analytical Atomic Spectrometry (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Atomic spectrometry update: review of advances in the analysis of metals, chemicals and materials This review covers advances in the analysis of advanced materials, metals, fuels and lubricants, nanostructures, ceramics, refractories, chemicals, catalysts and nuclear materials by a range of techniques including ICP-MS, non-destructive surface ablation and X-ray. Atomic spectroscopy ; Environmental chemistry ; Mass spectrometry ; Chemistry ; Environmental science ; Chromatography ; Spectroscopy ; Physics Analytical chemistry methods development ; Laser-induced spectroscopy and plasma ; Ion-surface interactions and analysis
Authors: Yaqi He | Xin Liu | Jie Lei | Liang Ma | Xiaoguang Zhang | Hongchuan Wang | Chunchi Lei | Xiaobo Feng | Yang Cao | Yong Gao
Source: Journal of Nanobiotechnology (article, 2024-01-16)
Field: Materials Science — Materials Chemistry

Bioactive VS4-based sonosensitizer for robust chemodynamic, sonodynamic and osteogenic therapy of infected bone defects The present work successfully develops an ultrasound responsive VS<sub>4</sub>-based versatile sonosensitizer for robust effective antibacterial and osteogenic therapy of infected bone defects. Sonodynamic therapy ; Regeneration (biology) ; In vivo ; Regenerative medicine ; Materials science ; Staphylococcus aureus ; Mesenchymal stem cell ; Cancer research ; Chemistry ; Biomedical engineering ; Medicine ; Cell biology ; Cell ; Pathology ; Biology ; Reactive oxygen species ; Biochemistry ; Bacteria MXene and MAX Phase Materials ; Nanoplatforms for cancer theranostics ; Bone Tissue Engineering Materials
Authors: Alexander I. Ikeuba | Benedict I. Ita | Chinwe Priscilla Okonkwo | Philomena E. Ekuri | Henry O. Edet | Joseph Amajama | Prince Chigozie Iwuji
Source: Discover Chemical Engineering (article, 2024-10-15)
Field: Materials Science — Materials Chemistry

Review of computational methods used in the evaluation corrosion inhibition of metallic materials This review provides a survey of computational methods generally used in the evaluation of the corrosion inhibition evaluation of metallic materials in various environments. Herein a general overview of corrosion inhibition is given, thereafter, a discussion of the most widely used computational methods is given which include; molecular dynamics (MD) simulations, Monte Carlo (MC) simulations, density functional theory (DFT), Semi-empirical methods and first-principles calculations and Ab initio (Hartree Fock) calculations. A comparison of comparative analysis of experimental and computational approaches in corrosion inhibition studies was given after which the prospects of the use of computational methods in corrosion science were discussed. Overall, each of these methods has its strengths and limitations, but when used in combination, they are capable of providing a holistic understanding of corrosion inhibition mechanisms. Corrosion ; Metal ; Materials science ; Metallurgy Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Emanuele Marino | R. Allen LaCour | Thomas E. Kodger
Source: Crystal Growth & Design (review, 2024-04-17)
Field: Materials Science — Materials Chemistry

Emergent Properties from Three-Dimensional Assemblies of (Nano)particles in Confined Spaces The assembly of (nano)particles into compact hierarchical structures yields emergent properties not found in the individual constituents. The formation of these structures relies on a profound knowledge of the nanoscale interactions between (nano)particles, which are often designed by researchers aided by computational studies. These interactions have an effect when the (nano)particles are brought into close proximity, yet relying only on diffusion to reach these closer distances may be inefficient. Recently, physical confinement has emerged as an efficient methodology to increase the volume fraction of (nano)particles, rapidly accelerating the time scale of assembly. Specifically, the high surface area of droplets of one immiscible fluid into another facilitates the controlled removal of the dispersed phase, resulting in spherical, often ordered, (nano)particle assemblies. In this review, we discuss the design strategies, computational approaches, and assembly methods for (nano)particles in confined spaces and the emergent properties therein, such as trigger-directed assembly, lasing behavior, and structural photonic color. Finally, we provide a brief outlook on the current challenges, both experimental and computational, and farther afield application possibilities. Nanotechnology ; Nano- ; Nanoscopic scale ; Particle (ecology) ; Materials science ; Nanoparticle ; Chemical physics ; Chemistry Pickering emulsions and particle stabilization ; Nanomaterials and Printing Technologies ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Esther Heid | Johannes Schörghuber | Ralf Wanzenböck | Georg K. H. Madsen
Source: Journal of Chemical Information and Modeling (article, 2024-08-07)
Field: Materials Science — Materials Chemistry

Spatially Resolved Uncertainties for Machine Learning Potentials Machine learning potentials have become an essential tool for atomistic simulations, yielding results close to ab initio simulations at a fraction of computational cost. With recent improvements on the achievable accuracies, the focus has now shifted on the data set composition itself. The reliable identification of erroneously predicted configurations to extend a given data set is therefore of high priority. Yet, uncertainty estimation techniques have achieved mixed results for machine learning potentials. Consequently, a general and versatile method to correlate energy or atomic force uncertainties with the model error has remained elusive to date. In the current work, we show that epistemic uncertainty cannot correlate with model error by definition but can be aggregated over groups of atoms to yield a strong correlation. We demonstrate that our method correctly estimates prediction errors both globally per structure and locally resolved per atom. The direct correlation of local uncertainty and local error is used to design an active learning framework based on identifying local subregions of a large simulation cell and performing ab initio calculations only for the subregion subsequently. We successfully utilized this method to perform active learning in the low-data regime for liquid water. Computer science ; Set (abstract data type) ; Fraction (chemistry) ; Focus (optics) ; Atom (system on chip) ; Correlation ; Data set ; Ab initio ; Machine learning ; Artificial intelligence ; Identification (biology) ; Work (physics) ; Algorithm ; Statistical physics ; Mathematics ; Physics ; Chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Arpita Roy | Subhendu Dhibar | Kripasindhu Karmakar | Sangita Some | Sk Abdul Hafiz | Subham Bhattacharjee | Bidyut Saha | Soumya Jyoti Ray
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

A Zn(<scp>ii</scp>)-metal ion directed self-healing wide bandgap semiconducting supramolecular metallohydrogel: effective non-volatile memory design for in-memory computing 5-Amino-1-pentanol was used as a low molecular weight gelator to develop a room temperature stable supramolecular hydrogel with Zn( ii )-ions, which offers an efficient resistive random access memory switching application. Materials science ; Non-volatile memory ; Supramolecular chemistry ; Band gap ; Self-healing ; Metal ; Nanotechnology ; Ion ; Optoelectronics ; Computer science ; Chemistry ; Molecule ; Metallurgy ; Organic chemistry ; Medicine Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Advanced Materials and Mechanics
Authors: Shouhua Feng | Yaowen Zhang | Hongwei Hou | Chunxia Wen | Xuanchen Dong | Wenshu Shi | Ruike Lv | Meichun Fu | Junwei Liu | Jiajun Lu | Longhui Duan | Mei Han | Beining Zheng | Lu Gao
Source: Advanced Electronic Materials (review, 2024-04-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review of Synthesis and Novel Transport Properties of Multivalent Manganate Perovskite: Progress, Opportunities, and Challenges Abstract Understanding the microstructure of materials and their impact on performance is crucial for new electronic devices design. The strong interaction between multiple degrees of freedom (spin, orbit, charge, and lattice) within perovskite type oxides can generate rich electron phase diagrams. The microscopic modulation of manganese ions electron states in rare earth manganate perovskites is the root of many novel macroscopic quantum behaviors, such as giant magnetoresistance phenomenon. For ABO 3 type perovskites, the differences of radii and valence states of A‐site ions are used to regulate the coexistence of B site manganese multivalent states (Mn 3+ , Mn 4+ , Mn 5+ ), and its ordered structure in the metastable state will create a new combination of electronic states. The ordered arrangement of the multi‐dimensional space of electronic states can induce unique transport properties. Therefore, the preparation of manganate perovskites will provide strong chemical support to construct new generation quantum devices. This review summarizes the challenges and difficulties on constructing trivalent coexisting metastable phase in manganate perovskites through disproportionation reactions, and discusses the status and potential of designing ideal rectified p‐n junctions taking advantage of this unique structure. Finally, the foregrounds of new quantum states driven by this chemical reaction are prospected. Manganate ; Materials science ; Perovskite (structure) ; Nanotechnology ; Chemical engineering ; Engineering Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics
Authors: Md. Ohiduzzaman | M. N. I. Khan | K. A. Khan | Bithi Paul | Md. Nazmul Hasan Zilani | Md. Nazmul Hasan
Source: Heliyon (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

Crystallographic structure, antibacterial effect, and catalytic activities of fig extract mediated silver nanoparticles Silver nanoparticles (Ag NPs) play a pivotal role in the current research landscape due to their extensive applications in engineering, biotechnology, and industry. The aim is to use fig (<i>Ficus hispida</i> Linn. f.) extract (FE) for eco-friendly Ag NPs synthesis, followed by detailed characterization, antibacterial testing, and investigation of bioelectricity generation. This study focuses on the crystallographic features and nanostructures of Ag NPs synthesized from FE. Locally sourced fig was boiled in deionized water, cooled, and doubly filtered. A color change in 45 mL 0.005 M AgNO<sub>3</sub> and 5 mL FE after 40 min confirmed the bio-reduction of silver ions to Ag NPs. Acting as a reducing and capping agent, the fig extract ensures a green and sustainable process. Various analyses, including UV-vis absorption spectrophotometry (UV), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), Field emission scanning electron microscopy (FESEM), Energy dispersive X-ray spectroscopy (EDX) and Transmission electron microscopy (TEM) were employed to characterize the synthesized nanoparticles, and Gas chromatography-mass spectrometry (GC-MS) analysis of the fig extract revealed the presence of eleven chemicals. Notably, the Ag NPs exhibited a surface plasmon resonance (SPR) band at 418 nm, confirmed by UV analysis, while FTIR and XRD results highlighted the presence of active functional groups in FE and the crystalline nature of Ag NPs respectively. With an average particle size of 44.57 nm determined by FESEM and a crystalline size of 35.87 nm determined by XRD, the nanoparticles showed strong antibacterial activities against <i>Staphylococcus epidermidis</i> and <i>Escherichia coli</i>. Most importantly, fig fruit extract has been used as the bio-electrolyte solution to generate electricity for the first time in this report. The findings of this report can be the headway of nano-biotechnology in medicinal and device applications. Catalysis ; Nanoparticle ; Silver nanoparticle ; Antibacterial activity ; Nanotechnology ; Chemistry ; Materials science ; Chemical engineering ; Crystallography ; Bacteria ; Organic chemistry ; Biology ; Engineering Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions
Authors: Senthil Rathi Balasubramani | Kalaiarasi Nagappan | Ewe Lay Sheng | Kishore Viswanathan | Weng Kean Yew | Sriananda Ganesh Thiraviam | Sujatha Sadana | Theresa Kasthuri Dinah Samuel | K. Kamalakannan
Source: International Journal of Environmental & Analytical Chemistry (review, 2024-05-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent developments in surface-enhanced Raman spectroscopy in the field of chemical, biochemical and clinical application– a critical review To comprehend the complex messages of science, we require visual senses for better understanding.It is evident that our visualisation falls short at minute levels.Surface Enhanced Raman Spectroscopy (SERS) facilitates the temporal identification and characterisation of the molecular composition, structure, and dynamics of a given sample.This technology promises to be an effective solution for many undiscovered and unaccounted outcomes in the chemical, biochemical, and clinical fields.Hence, early detection of large panels of bio targets, contaminants, and toxins is assessed with high levels of sensitivity and multiplexity, tracing to the extent of Nano (10 -9 ) levels.Over the past decade, nanomaterials-based SERS has emerged, shedding light on the importance of different dimensions of nanomaterials, primarily in the development of SERS sensing for various applications.SERS Nano probes offer remarkable improvements by focusing and imaging, utilising the Raman scattering efficiency, wherein molecules are absorbed on a nanostructured surface.This article elucidates the SERS principle, classification based on sensing dimensions, and its application in the field of food safety and drug monitoring, detecting various proteins, viruses, and bacteria, both invitro and in-vivo imaging, cancer biomarker detection, as well as detecting nutrients, pesticides, and foodborne pathogens by SERS.It serves as a collective review of recent advancements that have flourished in the past few years, highlighting concepts, issues, and challenges with the prior motive of incorporating and stimulating wider interest in developing SERS nanomaterial applications for chemical engineering. Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Chemistry ; Spectroscopy ; Materials science ; Analytical Chemistry (journal) ; Environmental chemistry ; Nanotechnology ; Raman scattering ; Physics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Nanomaterials in Catalysis
Authors: Yifan Li | Fei Liu | Serkan Demirci | Utsav Kumar Dey | Thamer Rawah | Aneeba Chaudary | Ricardo Ortega | Zhengtao Yang | Emad Pirhadi | Biao Huang | Xin Yong | Shan Jiang
Source: Nanoscale (review, 2024-11-01)
Field: Materials Science — Materials Chemistry

Two sides of the coin: synthesis and applications of Janus particles Named after the two-faced Roman god, Janus particles (JPs) are defined by their distinct dual chemical compositions on a single particle. Research on micron-sized JPs has yielded remarkable insights, showcasing their unique assembly behaviors both in bulk and at interfaces. However, significant challenges persist, particularly in the synthesis of smaller (<500 nm) JPs, which remains complex and difficult to scale up. To date, there has been no commercial success with JPs. Recently, seeded synthesis methods, such as emulsion polymerization that is already employed in industrial-scale manufacturing, have shown great promise. These methods enable the production of high-quality JPs with different sizes, morphologies, and functionalities. This advancement has inspired more efforts in exploring JP applications across various fields, including emulsion stabilization, drug delivery, electronic devices, and coatings. This review provides a comprehensive overview of the recent progress in the synthesis and application of polymeric JPs, with an emphasis on the seeded synthesis approach. It discusses the underlying reaction mechanisms and explores different strategies for controlling JP morphology. Serving as a roadmap, this review aims to guide the design of novel functional JPs and their potential future applications. The successful implementation of JPs will require careful consideration and a deep understanding of both synthesis and applications, as these are indeed two sides of the same coin. Janus ; Nanotechnology ; Janus particles ; Materials science Pickering emulsions and particle stabilization
Authors: Sidi Fan | Xianxu Li | Ashok Mondal | Wenjie Wang | Young Hee Lee
Source: 2D Materials (article, 2024-04-18)
Field: Materials Science — Materials Chemistry

Strategy for transferring van der Waals materials and heterostructures Abstract Two-dimensional (2D) layered materials and heterostructures have garnered significant attention for their exploration of uncharted scientific phenomena and their versatile applications. The customization of van der Waals heterostructures heavily relies on their transfer assembly techniques. While traditional dry or wet transfer methods show promise in manipulating 2D materials and heterostructures, challenges such as residues from supporting layers, incomplete substrate etching, embedded bubbles at interfaces, and transfer-induced damages like cracks and wrinkles still pose significant hurdles. In this review, we comprehensively examine the state of transfer technology, identifying the origins of these technical challenges and discussing potential solutions. We specifically focus on strategies developed within the last 3–5 years that aim to address these complex transfer issues, facilitating the integration of 2D materials and heterostructures into existing silicon-based technologies. Finally, we offer perspectives to guide the optimization of each transfer method and inspire future industrial applications of 2D materials. Heterojunction ; Nanotechnology ; van der Waals force ; Substrate (aquarium) ; Materials science ; Computer science ; Personalization ; Biochemical engineering ; Systems engineering ; Engineering ; Chemistry ; Optoelectronics ; World Wide Web ; Biology 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Siyuan Liu | Beibei Lai | Stuart L. James
Source: ACS Applied Materials & Interfaces (article, 2024-03-21)
Field: Chemistry — Inorganic Chemistry

Effects of Particle Size on the Gas Uptake Kinetics and Physical Properties of Type III Porous Liquids Type III porous liquids (PLs) consist of porous solid particles dispersed in a size-excluded liquid phase and are attracting much attention as novel media for applications such as gas separation. However, the effects of fundamental variables such as particle size on their physical properties are currently largely unknown. Here we study the effects of particle size in a series of porous liquids based on solid Al(OH)(fumarate) (a microporous metal-organic framework, MOF) with particle sizes of 60 nm, 200-600 nm, or 800-1000 dispersed in liquid polydimethylsiloxane (PDMS). Properties examined include physical stability of the dispersion, viscosity, total CO<sub>2</sub> uptake, and kinetics of CO<sub>2</sub> uptake. As expected, both physical stability and viscosity decreased with increasing particle size. Unexpectedly, total gravimetric gas uptake also varied with particle size, being greatest for the largest particles, which we ascribe to larger particles having a lower relative content of surface-bound FMA ligands. Various models for the gas uptake kinetic data were considered, specifically adsorption reaction models such as pseudo-first-order, pseudo-second-order, and Elovich models. In contrast to pure PDMS, which showed first-order kinetics, all PLs fit best to the Elovich model confirming that their uptake mechanism is more complex than for a simple liquid. Adsorption diffusion models, specifically Weber and Morris' intraparticle model and Boyd's model, were also applied which revealed a three-step process in which a combination of diffusion through a surface layer and intraparticle diffusion were rate-limiting. The rate of gas uptake follows the order PDMS < PL1 < PL2 < PL3, showing that the porous liquids take up gas more rapidly than does PDMS and that this rate increases with particle size. Overall, the study suggests that for high gas uptake and fast uptake kinetics, large particles may be preferred. Also, the fact that large particles resulted in low viscosity may be advantageous in reducing the pumping energy needed in flow separation systems. Therefore, the work suggests that finding ways to stabilize PLs with large particles against phase separation could be advantageous for optimizing the properties of PLs toward applications. Materials science ; Particle size ; Diffusion ; Particle (ecology) ; Gravimetric analysis ; Kinetics ; Viscosity ; Adsorption ; Porosity ; Chemical engineering ; Gaseous diffusion ; Porous medium ; Microporous material ; Dispersion (optics) ; Thermodynamics ; Chemistry ; Physical chemistry ; Organic chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Yifan Xu | Qiuchen Dong | Shan Cong | Zhigang Zhao
Source: Analysis & Sensing (article, 2024-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

SERS Materials with Small‐Molecule Sensitivity for Biological Diagnosis Abstract Small molecule metabolites depict a biological system‘s status and help monitor disease conditions. Surface‐enhanced Raman scattering (SERS) holds considerable promise as an instant and non‐destructive detection tool for biological diagnosis. With single‐molecular sensitivity, molecular fingerprint and water compatible, SERS provides valuable information about chemical structures and analyte compositions, especially desirable in biological diagnosis. Design and fabrication of effective, stable SERS substrates can be one of the major research priorities to provide small‐molecule tracing with high sensitivity, selectivity, and reproducibility. Significant efforts have been directed towards creating high‐performance and multifunctional SERS substrates spanning from coinage metals to semiconductor materials. However, most SERS substrates are suffering from unsatisfied sensitivity for tracing small molecules such as volatile organic compounds (VOCs) and other biomarkers. This review summarized recent advances in SERS‐active substrates and their sensing for small biomarker molecules, especially VOCs in diagnosis. Nanotechnology ; Analyte ; Raman scattering ; Materials science ; Small molecule ; Molecule ; Chemistry ; Combinatorial chemistry ; Raman spectroscopy ; Organic chemistry ; Chromatography Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques