jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sabine Hofer | Norbert Hofstätter | Benjamin Punz | Ingrid Hasenkopf | Litty Johnson | Martin Himly
Source: Wiley Interdisciplinary Reviews Nanomedicine and Nanobiotechnology (review, 2022-11-01)
Field: Materials Science — Materials Chemistry

Immunotoxicity of nanomaterials in health and disease: Current challenges and emerging approaches for identifying immune modifiers in susceptible populations Nanosafety assessment has experienced an intense era of research during the past decades driven by a vivid interest of regulators, industry, and society. Toxicological assays based on in vitro cellular models have undergone an evolution from experimentation using nanoparticulate systems on singular epithelial cell models to employing advanced complex models more realistically mimicking the respective body barriers for analyzing their capacity to alter the immune state of exposed individuals. During this phase, a number of lessons were learned. We have thus arrived at a state where the next chapters have to be opened, pursuing the following objectives: (1) to elucidate underlying mechanisms, (2) to address effects on vulnerable groups, (3) to test material mixtures, and (4) to use realistic doses on (5) sophisticated models. Moreover, data reproducibility has become a significant demand. In this context, we studied the emerging concept of adverse outcome pathways (AOPs) from the perspective of immune activation and modulation resulting in pro-inflammatory versus tolerogenic responses. When considering the interaction of nanomaterials with biological systems, protein corona formation represents the relevant molecular initiating event (e.g., by potential alterations of nanomaterial-adsorbed proteins). Using this as an example, we illustrate how integrated experimental-computational workflows combining in vitro assays with in silico models aid in data enrichment and upon comprehensive ontology-annotated (meta)data upload to online repositories assure FAIRness (Findability, Accessibility, Interoperability, Reusability). Such digital twinning may, in future, assist in early-stage decision-making during therapeutic development, and hence, promote safe-by-design innovation in nanomedicine. Moreover, it may, in combination with in silico-based exposure-relevant dose-finding, serve for risk monitoring in particularly loaded areas, for example, workplaces, taking into account pre-existing health conditions. This article is categorized under: Toxicology and Regulatory Issues in Nanomedicine > Toxicology of Nanomaterials. Disease ; Immune system ; Current (fluid) ; Human health ; Nanotechnology ; Biology ; Medicine ; Immunology ; Engineering ; Environmental health ; Materials science ; Pathology Nanoparticles: synthesis and applications ; Immunotoxicology and immune responses
Authors: Irea Mosquera‐Lois | Seán R. Kavanagh | Aron Walsh | David O. Scanlon
Source: The Journal of Open Source Software (article, 2022-12-01)
Field: Materials Science — Materials Chemistry

ShakeNBreak: Navigating the defect configurationallandscape Point defects are present in all crystalline solids, controlling the properties and performance of most functional materials, including thermoelectrics, photovoltaics and catalysts. However, the standard modelling approach, based on local optimisation of a defect placed on a known crystal site, can miss the true ground state structure. This structure may lie within a local minimum of the potential energy surface (PES), trapping a gradient-based optimisation algorithm in a metastable arrangement and thus yielding incorrect defect structures that compromise predicted properties As such, an efficient way to explore the defect energy landscape and identify low-energy structures is required. Computer science Machine Learning in Materials Science ; Software Engineering Research ; Semiconductor materials and devices
Authors: Chao Qian | Yi Yang | Yifei Hua | Chan Wang | Xiao Lin | Tong Cai | Dexin Ye | Er‐Ping Li | Ido Kaminer | Hongsheng Chen
Source: Nature Communications (article, 2022-07-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Breaking the fundamental scattering limit with gain metasurfaces A long-held tenet in physics asserts that particles interacting with light suffer from a fundamental limit to their scattering cross section, referred to as the single-channel scattering limit. This notion, appearing in all one, two, and three dimensions, severely limits the interaction strength between all types of passive resonators and photonic environments and thus constrains a plethora of applications in bioimaging, sensing, and photovoltaics. Here, we propose a route to overcome this limit by exploiting gain media. We show that when an excited resonance is critically coupled to the desired scattering channel, an arbitrarily large scattering cross section can be achieved in principle. From a transient analysis, we explain the formation and relaxation of this phenomenon and compare it with the degeneracy-induced multi-channel superscattering, whose temporal behaviors have been usually overlooked. To experimentally test our predictions, we design a two-dimensional resonator encircled by gain metasurfaces incorporating negative- resistance components and demonstrate that the scattering cross section exceeds the single- channel limit by more than 40-fold. Our findings verify the possibility of stronger scattering beyond the fundamental scattering limit and herald a novel class of light-matter interactions enabled by gain metasurfaces. Scattering ; Physics ; Limit (mathematics) ; Photonics ; Resonator ; Light scattering ; Cross section (physics) ; Channel (broadcasting) ; Optics ; Quantum mechanics ; Telecommunications ; Computer science ; Mathematics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Thermal Radiation and Cooling Technologies
Authors: Yuna Zhang | Cuili Xue | Yuli Xu | Shengsheng Cui | А. А. Ганеев | Yury V. Kistenev | Anna Gubal | Victoria Chuchina | Han Jin | Daxiang Cui
Source: Nano Research (review, 2022-09-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metal-organic frameworks based surface-enhanced Raman spectroscopy technique for ultra-sensitive biomedical trace detection Metal-organic frameworks (MOFs) have attracted widespread interest due to their unique and unprecedented advantages in microstructures and properties. Besides, surface-enhanced Raman scattering (SERS) technology has also rapidly developed into a powerful fingerprint spectroscopic technique that can provide rapid, non-invasive, non-destructive, and ultra-sensitive detection, even down to single molecular level. Consequently, a considerable amount of researchers combined MOFs with the SERS technique to further improve the sensing performance and broaden the applications of SERS substrates. Herein, representative synthesis strategies of MOFs to fabricate SERS-active substrates are summarized and their applications in ultra-sensitive biomedical trace detection are also reviewed. Besides, relative barriers, advantages, disadvantages, future trends, and prospects are particularly discussed to give guidance to relevant researchers. Nanotechnology ; Materials science ; Metal-organic framework ; Raman scattering ; Raman spectroscopy ; TRACE (psycholinguistics) ; Surface-enhanced Raman spectroscopy ; Chemistry ; Adsorption ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Haiyan Mao | Jing Tang | Gregory S. Day | Yucan Peng | Haoze Wang | Xin Xiao | Yufei Yang | Yuanwen Jiang | Shuo Chen | David M. Halat | Alicia Lund | Xudong Lv | Wenbo Zhang | Chongqing Yang | Zhou Lin | Hong‐Cai Zhou | Alexander Pines | Yi Cui | Jeffrey A. Reimer
Source: Science Advances (article, 2022-08-03)
Field: Chemistry — Inorganic Chemistry

A scalable solid-state nanoporous network with atomic-level interaction design for carbon dioxide capture Carbon capture and sequestration reduces carbon dioxide emissions and is critical in accomplishing carbon neutrality targets. Here, we demonstrate new sustainable, solid-state, polyamine-appended, cyanuric acid-stabilized melamine nanoporous networks (MNNs) via dynamic combinatorial chemistry (DCC) at the kilogram scale toward effective and high-capacity carbon dioxide capture. Polyamine-appended MNNs reaction mechanisms with carbon dioxide were elucidated with double-level DCC where two-dimensional heteronuclear chemical shift correlation nuclear magnetic resonance spectroscopy was performed to demonstrate the interatomic interactions. We distinguished ammonium carbamate pairs and a mix of ammonium carbamate and carbamic acid during carbon dioxide chemisorption. The coordination of polyamine and cyanuric acid modification endows MNNs with high adsorption capacity (1.82 millimoles per gram at 1 bar), fast adsorption time (less than 1 minute), low price, and extraordinary stability to cycling by flue gas. This work creates a general industrialization method toward carbon dioxide capture via DCC atomic-level design strategies. Cyanuric acid ; Carbon dioxide ; Carbamic acid ; Nanoporous ; Chemistry ; Adsorption ; Carbamate ; Chemisorption ; Melamine ; Chemical engineering ; Nanotechnology ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Bashar A. F. Esmail | Sławomir Kozieł | Stanisław Szczepański
Source: IEEE Access (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Overview of Planar Antenna Loading Metamaterials for Gain Performance Enhancement: The Two Decades of Progress Metamaterials (MTMs) are artificially engineered materials with unique electromagnetic properties not occurring in natural materials. MTMs have gained considerable attention owing to their exotic electromagnetic characteristics such as negative permittivity and permeability, thereby a negative refraction index. These extraordinary properties enable many practical applications such as super-lenses, and cloaking technology, and are used to design different electromagnetic devices like filters, polarization converters, sensors, and absorbers. Advances in MTMs have made new application fields to emerge in communication subsystems, especially in the field of antennas. MTMs are usually arranged in front or above the radiating element, or incorporated in the same substrate to improve the performance of planar antennas, in terms of improving directivity, gain, bandwidth, and efficiency, reducing the size and mutual coupling, and deflecting the radiation characteristics. High gain antennas are demanded in modern wireless communication systems. Their importance is in improving the signal strength by reducing the interference and alleviating the free space path loss. This review paper provides a brief introduction to MTMs, with the focus on their operating principles. Furthermore, a detailed study of antenna gain enhancement based on the various properties of MTMs is carried out. MTMs with low values of constitutive parameters; zero-index material (ZIM), low-index material (LIM), epsilon-near-zero (ENZ), and mu-near-zero (MNZ) are discussed in detail in the context of their capability to enhance the gain of a broad class of planar antennas. The low impedance property and lensing property, which is achieved by three different characteristics: high refractive index (HRI), gradient refractive index (GRIN), and negative refractive index (NRI) materials, are loaded to planar antennas for gain enhancement. The scope of this review has been limited to antennas that were experimentally validated in the respective source papers. Metamaterial ; Directivity ; Metamaterial antenna ; Permittivity ; Directional antenna ; Electronic engineering ; Materials science ; Computer science ; Optics ; Physics ; Antenna (radio) ; Optoelectronics ; Slot antenna ; Engineering ; Telecommunications ; Dielectric Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Ling-Li Jiao | Pengcheng Zhao | Zhiqi Liu | Qing-Shan Wu | Dong-Qiang Yan | Yilan Li | Yu-Nan Chen | Jisheng Li
Source: Polymers (article, 2022-04-12)
Field: Materials Science — Polymers and Plastics

Preparation of Magnesium Hydroxide Flame Retardant from Hydromagnesite and Enhance the Flame Retardant Performance of EVA In this study, hydromagnesite, a rare natural hydrated alkaline magnesium carbonate, was used to synthesize magnesium hydroxide (MH) as a flame retardant for ethylene-vinyl acetate (EVA) to enhance its fire resistance and smoke suppression. Various concentrations of sodium hydroxide (NaOH) were used to alter the morphology and the flame-retardant efficiency of synthesized MH. EVA/MH composites were prepared through melt blending, and the influence of NaOH on the flame retardancy and mechanical properties was investigated by means of the limiting oxygen index (LOI), cone calorimeter test (CCT) and tensile test. The flame retardancy results demonstrated that composites exhibited remarkably improved flame retardant properties after introducing MH, reflected by an increase in the LOI value from 20% for neat EVA to roughly 38%. Additionally, the peak of heat release rate (pHRR), the total heat release (THR) and the peak of the smoke production rate for EVA3 were decreased by 37.6%, 20.7% and 44.4% compared with neat EVA, respectively. In the meantime, increasing char residues were also observed. The incorporation of different MH concentrations had a limited effect on the mechanical properties of the EVA/MH composites. Fire retardant ; Cone calorimeter ; Limiting oxygen index ; Magnesium ; Materials science ; Ethylene-vinyl acetate ; Char ; Ultimate tensile strength ; Chemical engineering ; Composite material ; Smoke ; Nuclear chemistry ; Pyrolysis ; Organic chemistry ; Chemistry ; Polymer ; Metallurgy Flame retardant materials and properties ; Holomorphic and Operator Theory ; Magnesium Oxide Properties and Applications
Authors: Gilbert S. Omenn | Lydie Lane | Christopher M. Overall | Charles Pineau | Nicolle H. Packer | Ileana M. Cristea | Cecilia Lindskog | Susan T. Weintraub | Sandra Orchard | Michael H. A. Roehrl | Edouard C. Nice | Siqi Liu | Nuno Bandeira | Yu‐Ju Chen | Tiannan Guo | Ruedi Aebersold | Robert L. Moritz | Eric W. Deutsch
Source: Journal of Proteome Research (review, 2022-11-01)
Field: Chemistry — Spectroscopy

The 2022 Report on the Human Proteome from the HUPO Human Proteome Project The 2022 Metrics of the Human Proteome from the HUPO Human Proteome Project (HPP) show that protein expression has now been credibly detected (neXtProt PE1 level) for 18 407 (93.2%) of the 19 750 predicted proteins coded in the human genome, a net gain of 50 since 2021 from data sets generated around the world and reanalyzed by the HPP. Conversely, the number of neXtProt PE2, PE3, and PE4 missing proteins has been reduced by 78 from 1421 to 1343. This represents continuing experimental progress on the human proteome parts list across all the chromosomes, as well as significant reclassifications. Meanwhile, applying proteomics in a vast array of biological and clinical studies continues to yield significant findings and growing integration with other omics platforms. We present highlights from the Chromosome-Centric HPP, Biology and Disease-driven HPP, and HPP Resource Pillars, compare features of mass spectrometry and Olink and Somalogic platforms, note the emergence of translation products from ribosome profiling of small open reading frames, and discuss the launch of the initial HPP Grand Challenge Project, "A Function for Each Protein". Human proteome project ; Proteome ; Computational biology ; Proteomics ; Biology ; Bioinformatics ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; RNA modifications and cancer ; Ubiquitin and proteasome pathways
Authors: Pauliina Rajala | Dong-Qiang Cheng | Stuart A. Rice | Federico M. Lauro
Source: Microbiome (article, 2022-01-13)
Field: Materials Science — Materials Chemistry

Sulfate-dependant microbially induced corrosion of mild steel in the deep sea: a 10-year microbiome study The corrosion rate observed was higher than what could be expected from abiotic corrosion mechanisms under these environmental conditions. High corrosion rate and the form of corrosion (deep pitting) suggest that the corrosion of the chain links was driven by both abiotic and biotic processes. We posit that the corrosion is driven by deep-sea sulfur-cycling microorganisms which may gain energy by accelerating the reaction between metallic iron and elemental sulfur. The results of this field study provide important new insights on the ecophysiology of the corrosion process in the deep sea. Corrosion ; Biofouling ; Metagenomics ; Biology ; Metabolomics ; Environmental chemistry ; Materials science ; Chemistry ; Metallurgy ; Bioinformatics ; Genetics ; Gene Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Bhawna Uprety | Heidi Abrahamse
Source: Frontiers in Chemistry (review, 2022-08-11)
Field: Materials Science — Materials Chemistry

Semiconductor quantum dots for photodynamic therapy: Recent advances Photodynamic therapy is a promising cancer treatment that induces apoptosis as a result of the interactions between light and a photosensitizing drug. Lately, the emergence of biocompatible nanoparticles has revolutionized the prospects of photodynamic therapy (PDT) in clinical trials. Consequently, a lot of research is now being focused on developing non-toxic, biocompatible nanoparticle-based photosensitizers for effective cancer treatments using PDT. In this regard, semiconducting quantum dots have shown encouraging results. Quantum dots are artificial semiconducting nanocrystals with distinct chemical and physical properties. Their optical properties can be fine-tuned by varying their size, which usually ranges from 1 to 10 nm. They present many advantages over conventional photosensitizers, mainly their emission properties can be manipulated within the near IR region as opposed to the visible region by the former. Consequently, low intensity light can be used to penetrate deeper tissues owing to low scattering in the near IR region. Recently, successful reports on imaging and PDT of cancer using carbon (carbon, graphene based) and metallic (Cd based) based quantum dots are promising. This review aims to summarize the development and the status quo of quantum dots for cancer treatment. Photodynamic therapy ; Quantum dot ; Nanotechnology ; Biocompatible material ; Materials science ; Cancer therapy ; Nanomedicine ; Nanoparticle ; Cancer ; Cancer treatment ; Chemistry ; Medicine ; Biomedical engineering Carbon and Quantum Dots Applications ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: James E. M. Lewis
Source: Angewandte Chemie International Edition (article, 2022-09-08)
Field: Chemistry — Organic Chemistry

Pseudo‐heterolepticity in Low‐Symmetry Metal‐Organic Cages Heteroleptic metal-organic cages, formed through integrative self-assembly of ligand mixtures, are highly attractive as reduced symmetry supramolecular hosts. Ensuring high-fidelity, non-statistical self-assembly, however, presents a significant challenge in molecular engineering due to the inherent difficulty in predicting thermodynamic energy landscapes. In this work, two conceptual strategies are described that circumvent this issue, using ligand design strategies to access structurally sophisticated metal-organic hosts. Using these approaches, it was possible to realise cavity environments described by two inequivalent, unsymmetrical ligand frameworks, representing a significant step forward in the construction of highly anisotropic confined spaces. Supramolecular chemistry ; Ligand (biochemistry) ; Symmetry (geometry) ; Fidelity ; Work (physics) ; Nanotechnology ; Materials science ; Chemical physics ; Computer science ; Chemistry ; Physics ; Crystallography ; Geometry ; Mathematics ; Thermodynamics ; Crystal structure Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Guusje van Schaick | Rob Haselberg | Govert W. Somsen | Manfred Wuhrer | Elena Domínguez‐Vega
Source: Nature Reviews Chemistry (review, 2022-01-20)
Field: Chemistry — Spectroscopy

Studying protein structure and function by native separation–mass spectrometry Alterations in protein structure may have profound effects on biological function. Analytical techniques that permit characterization of proteins while maintaining their conformational and functional state are crucial for studying changes in the higher order structure of proteins and for establishing structure-function relationships. Coupling of native protein separations with mass spectrometry is emerging rapidly as a powerful approach to study these aspects in a reliable, fast and straightforward way. This Review presents the available native separation modes for proteins, covers practical considerations on the hyphenation of these separations with mass spectrometry and highlights the involvement of affinity-based separations to simultaneously obtain structural and functional information of proteins. The impact of these approaches is emphasized by selected applications addressing biomedical and biopharmaceutical research questions. Mass spectrometry ; Characterization (materials science) ; Function (biology) ; Chemistry ; Computational biology ; Native state ; Biopharmaceutical ; Protein structure ; Biological system ; Biochemical engineering ; Nanotechnology ; Computer science ; Chromatography ; Materials science ; Biology ; Biochemistry ; Engineering ; Biotechnology ; Cell biology Mass Spectrometry Techniques and Applications ; Protein purification and stability ; Analytical Chemistry and Chromatography
Authors: Michele Ghini | Nicola Curreli | Matteo Bruno Lodi | Nicolò Petrini | Mengjiao Wang | Mirko Prato | Alessandro Fanti | Liberato Manna | Ilka Kriegel
Source: Nature Communications (article, 2022-01-27)
Field: Materials Science — Materials Chemistry

Control of electronic band profiles through depletion layer engineering in core–shell nanocrystals Fermi level pinning in doped metal oxide (MO) nanocrystals (NCs) results in the formation of depletion layers, which affect their optical and electronic properties, and ultimately their application in smart optoelectronics, photocatalysis, or energy storage. For a precise control over functionality, it is important to understand and control their electronic bands at the nanoscale. Here, we show that depletion layer engineering allows designing the energetic band profiles and predicting the optoelectronic properties of MO NCs. This is achieved by shell thickness tuning of core-shell Sn:In<sub>2</sub>O<sub>3</sub>-In<sub>2</sub>O<sub>3</sub> NCs, resulting in multiple band bending and multi-modal plasmonic response. We identify the modification of the band profiles after the light-induced accumulation of extra electrons as the main mechanism of photodoping and enhance the charge storage capability up to hundreds of electrons per NC through depletion layer engineering. Our experimental results are supported by theoretical models and are transferable to other core-multishell systems as well. Plasmon ; Materials science ; Band bending ; Depletion region ; Nanocrystal ; Optoelectronics ; Electron ; Shell (structure) ; Nanotechnology ; Layer (electronics) ; Electronic structure ; Electronic band structure ; Fermi level ; Doping ; Nanowire ; Nanoscopic scale ; Condensed matter physics ; Physics ; Composite material ZnO doping and properties ; Ga2O3 and related materials ; Quantum Dots Synthesis And Properties