jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Silvana Alfei
Source: Pharmaceutics (review, 2024-01-05)
Field: Chemistry — Organic Chemistry

Shifting from Ammonium to Phosphonium Salts: A Promising Strategy to Develop Next-Generation Weapons against Biofilms Since they are difficult and sometimes impossible to treat, infections sustained by multidrug-resistant (MDR) pathogens, emerging especially in nosocomial environments, are an increasing global public health concern, translating into high mortality and healthcare costs. In addition to having acquired intrinsic abilities to resist available antibiotic treatments, MDR bacteria can transmit genetic material encoding for resistance to non-mutated bacteria, thus strongly decreasing the number of available effective antibiotics. Moreover, several pathogens develop resistance by forming biofilms (BFs), a safe and antibiotic-resistant home for microorganisms. BFs are made of well-organized bacterial communities, encased and protected in a self-produced extracellular polymeric matrix, which impedes antibiotics' ability to reach bacteria, thus causing them to lose efficacy. By adhering to living or abiotic surfaces in healthcare settings, especially in intensive care units where immunocompromised older patients with several comorbidities are hospitalized BFs cause the onset of difficult-to-eradicate infections. In this context, recent studies have demonstrated that quaternary ammonium compounds (QACs), acting as membrane disruptors and initially with a low tendency to develop resistance, have demonstrated anti-BF potentialities. However, a paucity of innovation in this space has driven the emergence of QAC resistance. More recently, quaternary phosphonium salts (QPSs), including tri-phenyl alkyl phosphonium derivatives, achievable by easy one-step reactions and well known as intermediates of the Wittig reaction, have shown promising anti-BF effects in vitro. Here, after an overview of pathogen resistance, BFs, and QACs, we have reviewed the QPSs developed and assayed to this end, so far. Finally, the synthetic strategies used to prepare QPSs have also been provided and discussed to spur the synthesis of novel compounds of this class. We think that the extension of the knowledge about these materials by this review could be a successful approach to finding effective weapons for treating chronic infections and device-associated diseases sustained by BF-producing MDR bacteria. Phosphonium ; Biofilm ; Context (archaeology) ; Antibiotic resistance ; Antibiotics ; Bacteria ; Multiple drug resistance ; Extracellular polymeric substance ; Microbiology ; Chemistry ; Biology ; Medicine ; Biotechnology ; Organic chemistry ; Genetics Antimicrobial agents and applications ; Pneumocystis jirovecii pneumonia detection and treatment ; Antibiotic Resistance in Bacteria
Authors: Xinyu Wang | Fangwei Ding | Tao Jia | Feng Li | Xiping Ding | Ruibin Deng | Kaifeng Lin | Yulin Yang | Wenzhi Wu | Debin Xia | Guanying Chen
Source: Nature Communications (article, 2024-03-09)
Field: Materials Science — Materials Chemistry

Molecular near-infrared triplet-triplet annihilation upconversion with eigen oxygen immunity Molecular triplet-triplet annihilation upconversion often experiences drastic luminescence quenching in the presence of oxygen molecules, posing a significant constraint on practical use in aerated conditions. We present an oxygen-immune near-infrared triplet-triplet annihilation upconversion system utilizing non-organometallic cyanine sensitizers (λ<sub>ex</sub> = 808 nm) and chemically synthesized benzo[4,5]thieno[2,3-b][1,2,5]thiadiazolo[3,4-g]quinoxaline dyes with a defined dimer structure as annihilators (λ<sub>em</sub> = 650 nm). This system exhibits ultrastable upconversion under continuous laser irradiance (>480 mins) or extended storage (>7 days) in aerated solutions. Mechanistic investigations reveal rapid triplet-triplet energy transfer from sensitizer to annihilators, accompanied by remarkably low triplet oxygen quenching efficiencies ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>η</mml:mi></mml:mrow> <mml:mrow> <mml:msub> <mml:mrow><mml:mstyle><mml:mtext>O</mml:mtext></mml:mstyle> </mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> </mml:msub> </mml:mrow> </mml:msub> </mml:math> < 13% for the sensitizer, <3.7% for the annihilator), endowing the bicomponent triplet-triplet annihilation system with inherent oxygen immunity. Our findings unlock the direct and potent utilization of triplet-triplet annihilation upconversion systems in real-world applications, demonstrated by the extended and sensitive nanosensing of peroxynitrite radicals in the liver under in vivo nitrosative stress. Photon upconversion ; Singlet oxygen ; Quenching (fluorescence) ; Photochemistry ; Annihilation ; Materials science ; Chemistry ; Oxygen ; Luminescence ; Physics ; Fluorescence ; Optoelectronics ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Nanoplatforms for cancer theranostics
Authors: Sören im Sande | Yadong Deng | Sergey I. Bozhevolnyi | Fei Ding
Source: Opto-Electronic Advances (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-controlled generation of a complete polarization set with randomly-interleaved plasmonic metasurfaces Optical metasurfaces, comprising subwavelength quasi-planar nanostructures, constitute a universal platform for manipulating the amplitude, phase, and polarization of light, thus paving a way for the next generation of highly integrated multifunctional optical devices. In this work, we introduce a reflective metasurface for the generation of a complete (angularly resolved) polarization set by randomly interleaving anisotropic plasmonic meta-atoms acting as nanoscale wave plates. In the proof-of-concept demonstration, we achieve multidirectional beam-steering into different polarization channels forming a complete set of polarization states, which can also be dynamically altered by switching the spin of incident light. The developed design concept represents a significant advancement in achieving flat polarization optics with advanced functionalities. Polarization (electrochemistry) ; Plasmon ; Optics ; Planar ; Optoelectronics ; Amplitude ; Metamaterial ; Physics ; Materials science ; Computer science ; Chemistry Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Afsaneh Ghahari | Farzaneh Farzad | Reza Azadnejad
Source: npj Clean Water (article, 2024-04-05)
Field: Materials Science — Materials Chemistry

The strategy of three-dimensional Covalent Organic Frameworks to exclude dye contaminants in aqueous solutions Abstract The development of effective solid adsorbents is necessary to remove organic pollutants from wastewater in response to the global water crisis. The present study investigates the adsorption behavior of dye pollutants on a 1, 3, 6, 8-tetrakis (4formylphenyl) pyrene (TFPPy) for the self-assembly of an innovative three-dimensional (3D) covalent organic frameworks (COFs). Molecular dynamics (MD) and the well-tempered metadynamics simulation were used to evaluate the ability of COFs to adsorb seven types of dye pollutants (DPs). These include methyl orange (MO), gentian violet (GV), brilliant green (BG), tolonium chloride (TC), methylene blue (MB), anionic congo red (CR), and rhodamine B (Rh B). To examine this process, several descriptors are calculated from the simulation trajectories, including interaction energies, root-mean-square deviation, radial distribution function, solvent-accessible surface area, mean square displacement, and the number of hydrogen bonds to figure out the process. After analyzing the data, it was found that the MO/COFs system displayed exceptional stability. It was confirmed by a significant value of −448.54 KJmol −1 for total interaction energy. The density profile of dye molecules in the MO and Rh B-COFs systems exhibits the highest peaks at approximately 325.79, and 26.75 kg/m³, respectively. The free energy values for the DPs/COFs complexes at their global minima reached about, −512.127, −435.603, −381.244, −300.313, and −283.230 kJmol -1 for MO/GV/BG/TC/ and Rh B with the COFs, respectively. The nature of the design of TFFPy-COF’s unique, ultrafast kinetics, high adsorption capacity, and good reusability endow them with great potential for removing dyes in an aqueous environment. Aqueous solution ; Covalent bond ; Contamination ; Chemistry ; Environmental chemistry ; Environmental science ; Materials science ; Nanotechnology ; Organic chemistry ; Biology ; Ecology Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Peter Ercius | Ian J Johnson | Philipp Pelz | Benjamin H. Savitzky | Lauren A. Hughes | Hamish G. Brown | Steven E. Zeltmann | Shang‐Lin Hsu | Cássio Cardoso Santos Pedroso | Bruce E. Cohen | R. Ramesh | David Paúl | John Joseph | T. Stezelberger | Cory Czarnik | Matthew Lent | E. Fong | Jim Ciston | Mary Scott | Colin Ophus | Andrew M. Minor | P. Denes
Source: Microscopy and Microanalysis (article, 2024-09-19)
Field: Materials Science — Surfaces, Coatings and Films

The 4D Camera: An 87 kHz Direct Electron Detector for Scanning/Transmission Electron Microscopy We describe the development, operation, and application of the 4D Camera-a 576 by 576 pixel active pixel sensor for scanning/transmission electron microscopy which operates at 87,000 Hz. The detector generates data at ∼480 Gbit/s which is captured by dedicated receiver computers with a parallelized software infrastructure that has been implemented to process the resulting 10-700 Gigabyte-sized raw datasets. The back illuminated detector provides the ability to detect single electron events at accelerating voltages from 30 to 300 kV. Through electron counting, the resulting sparse data sets are reduced in size by 10--300× compared to the raw data, and open-source sparsity-based processing algorithms offer rapid data analysis. The high frame rate allows for large and complex scanning diffraction experiments to be accomplished with typical scanning transmission electron microscopy scanning parameters. Electron ; Scanning transmission electron microscopy ; Detector ; Scanning confocal electron microscopy ; Materials science ; Conventional transmission electron microscope ; Transmission electron microscopy ; Scanning electron microscope ; Electron tomography ; Energy filtered transmission electron microscopy ; Transmission (telecommunications) ; Optics ; Electron microscope ; Optoelectronics ; Physics ; Computer science ; Nuclear physics ; Telecommunications Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Advancements in Photolithography Techniques
Authors: Yiran Wang | Meixuan Liu | Wei Zhang | Huan Liu | Fang Jin | Shulei Mao | Chunmao Han | Xingang Wang
Source: Burns & Trauma (review, 2024-01-01)
Field: Materials Science — Biomaterials

Mechanical strategies to promote vascularization for tissue engineering and regenerative medicine Vascularization is a major challenge in the field of tissue engineering and regenerative medicine. Mechanical factors have been demonstrated to play a fundamental role in vasculogenesis and angiogenesis and can affect the architecture of the generated vascular network. Through the regulation of mechanical factors in engineered tissues, various mechanical strategies can be used to optimize the preformed vascular network and promote its rapid integration with host vessels. Optimization of the mechanical properties of scaffolds, including controlling scaffold stiffness, increasing surface roughness and anisotropic structure, and designing interconnected, hierarchical pore structures, is beneficial for the <i>in vitro</i> formation of vascular networks and the ingrowth of host blood vessels. The incorporation of hollow channels into scaffolds promotes the formation of patterned vascular networks. Dynamic stretching and perfusion can facilitate the formation and maturation of preformed vascular networks <i>in vitro</i>. Several indirect mechanical strategies provide sustained mechanical stimulation to engineered tissues <i>in vivo</i>, which further promotes the vascularization of implants within the body. Additionally, stiffness gradients, anisotropic substrates and hollow channels in scaffolds, as well as external cyclic stretch, boundary constraints and dynamic flow culture, can effectively regulate the alignment of vascular networks, thereby promoting better integration of prevascularized engineered tissues with host blood vessels. This review summarizes the influence and contribution of both scaffold-based and external stimulus-based mechanical strategies for vascularization in tissue engineering and elucidates the underlying mechanisms involved. Regenerative medicine ; Scaffold ; Tissue engineering ; Vasculogenesis ; Angiogenesis ; Biomedical engineering ; Nanotechnology ; Materials science ; Medicine ; Cell biology ; Stem cell ; Cancer research ; Biology Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Tissue Engineering and Regenerative Medicine
Authors: Markus J. Buehler
Source: Advanced Functional Materials (article, 2024-09-05)
Field: Materials Science — Materials Chemistry

Cephalo: Multi‐Modal Vision‐Language Models for Bio‐Inspired Materials Analysis and Design Abstract Cephalo is presented as a series of multimodal vision large language models (V‐LLMs) designed for materials science applications, integrating visual and linguistic data for enhanced understanding. A key innovation of Cephalo is its advanced dataset generation method. Cephalo is trained on integrated image and text data from thousands of scientific papers and science‐focused Wikipedia data demonstrates it can interpret complex visual scenes, generate precise language descriptions, and answer queries about images effectively. The combination of a vision encoder with an autoregressive transformer supports multimodal natural language understanding, which can be coupled with other generative methods to create an image‐to‐text‐to‐3D pipeline. To develop more capable models from smaller ones, both mixture‐of‐expert methods and model merging are reported. The models are examined in diverse use cases that incorporate biological materials, fracture and engineering analysis, protein biophysics, and bio‐inspired design based on insect behavior. Generative applications include bio‐inspired designs, including pollen‐inspired architected materials, as well as the synthesis of bio‐inspired material microstructures from a photograph of a solar eclipse. Additional model fine‐tuning with a series of molecular dynamics results demonstrate Cephalo's enhanced capabilities to accurately predict statistical features of stress and atomic energy distributions, as well as crack dynamics and damage in materials. Materials science ; Modal ; Modal analysis ; Nanotechnology ; Composite material ; Structural engineering ; Finite element method ; Engineering Machine Learning in Materials Science ; Innovations in Concrete and Construction Materials ; Calcium Carbonate Crystallization and Inhibition
Authors: Yingying Wu | Zhao‐Yang Li | Shuang Peng | Ziyi Zhang | Hao‐Min Cheng | Hang Su | Wenqi Hou | Feng‐Lei Yang | Shu‐Qi Wu | Osamu Sato | Jing‐Wei Dai | Wei Li | Xian‐He Bu
Source: Journal of the American Chemical Society (article, 2024-02-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Two-Dimensional Spin-Crossover Molecular Solid Solutions with Tunable Transition Temperatures across 90 K Spin-crossover (SCO) materials exhibit remarkable potential as bistable switches in molecular devices. However, the spin transition temperatures (<i>T</i><sub>c</sub>) of known compounds are unable to cover the entire ambient temperature spectrum, largely limiting their practical utility. This study reports an exemplary two-dimensional SCO solid solution system, <b>[Fe</b><sup><b>III</b></sup><b>(H</b><sub><b>0.5</b></sub><b>L</b><sup><b>Cl</b></sup><b>)</b><sub><b>2</b>-<b>2</b><i><b>x</b></i></sub><b>(H</b><sub><b>0.5</b></sub><b>L</b><sup><b>F</b></sup><b>)</b><sub><b>2</b><i><b>x</b></i></sub><b>]·H</b><sub><b>2</b></sub><b>O (H</b><sub><b>0.5</b></sub><b>L</b><sup><i><b>X</b></i></sup> = 5-<i>X</i>-2-hydroxybenzylidene-hydrazinecarbothioamide, <i><b>X</b></i> = F or Cl, <i><b>x</b></i> = 0 to 1), in which the adjacent layers are adhered via hydrogen bonding. Notably, the <i>T</i><sub>c</sub> of this system can be fine-tuned across 90 K (227-316 K) in a linear manner by modulating the fraction <i><b>x</b></i> of the <b>L</b><sup><b>F</b></sup> ligand. Elevating <i><b>x</b></i> results in strengthened hydrogen bonding between adjacent layers, which leads to enhanced intermolecular interactions between adjacent SCO molecules. Single-crystal diffraction analysis and periodic density functional theory calculations revealed that such a special kind of alteration in interlayer interactions strengthens the Fe<sup>III</sup>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub> ligand field and corresponding SCO energy barrier, consequently resulting in increased <i>T</i><sub>c</sub>. This work provides a new pathway for tuning the <i>T</i><sub>c</sub> of SCO materials through delicate manipulation of molecular interactions, which could expand the application of bistable molecular solids to a much wider temperature regime. Chemistry ; Spin crossover ; Bistability ; Intermolecular force ; Hydrogen bond ; Molecule ; Ligand (biochemistry) ; Spin transition ; Chemical physics ; Crystallography ; Limiting ; Materials science Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Abd El-Hakeim T. Kandil | Bahig M. Atia | Farida El-Dars | Mohamed Y.M. Hussein | Mohamed F. Cheira
Source: Journal of Water Process Engineering (article, 2024-09-11)
Field: Chemistry — Inorganic Chemistry

Synthesis, characterization, and kinetic approach of a polyvinyl chloride embedded-thiosemicarbazide sequestering agent for efficient uranium adsorption from aqueous solution Aqueous solution ; Adsorption ; Uranium ; Chemistry ; Polyvinyl chloride ; Characterization (materials science) ; Kinetic energy ; Chloride ; Inorganic chemistry ; Nuclear chemistry ; Polymer chemistry ; Organic chemistry ; Materials science ; Nanotechnology Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Extraction and Separation Processes
Authors: Mohit Kumar | Bhimanaboina Ramulu | Jae Su Yu
Source: Materials Chemistry Frontiers (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

MXene composite with Ni/Co sulfide for enhanced hydrogen evolution reaction Ti 3 C 2 MXene@Ni/Co sulfide hybrid structures were fabricated using a simple and cost-effective hydrothermal approach for an efficient hydrogen evolution reaction process. Materials science ; Composite number ; Nickel sulfide ; Hydrogen sulfide ; Sulfide ; Hydrogen ; Chemical engineering ; Chemistry ; Metallurgy ; Composite material ; Organic chemistry ; Sulfur MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Zicheng Zhong | Xiaoyan Wang | Bien Tan
Source: Chemistry - A European Journal (review, 2024-12-23)
Field: Materials Science — Materials Chemistry

Porous Organic Polymers for CO<sub>2</sub> Capture and Catalytic Conversion Overuse of fossil fuels and anthropogenic activities have led to excessive emissions of carbon dioxide, leading to global warming, and measures to reduce atmospheric carbon dioxide concentrations are needed to overcome this global challenge. Therefore, exploring an environmentally friendly strategy for capturing airborne CO<sub>2</sub> and converting it into high-value-added chemicals offers a promising pathway toward "carbon neutrality". In recent years, porous organic polymers have attracted much attention for carbon capture and the catalytic conversion of carbon dioxide because of their high specific surface area, high chemical stability, nanoscale porosity, and structural versatility, which make them easy to functionalize. In this review, we introduce the preparation methods for various POPs, the types of POPs adsorbed during carbon dioxide capture, and the progress in the use of POPs for the photocatalytic and chemicatalytic conversion of carbon dioxide, with a special discussion on the influence of adsorption type on the efficiency of catalytic conversion. Finally, we propose a prospective direction for the subsequent development of this field. Adsorption ; Environmental science ; Fossil fuel ; Materials science ; Environmentally friendly ; Nanotechnology ; Carbon dioxide ; Catalysis ; Environmental chemistry ; Chemical engineering ; Waste management ; Chemistry ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; CO2 Reduction Techniques and Catalysts ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Rafael Contreras‐Montoya | Luı́s Álvarez de Cienfuegos | José A. Gavira | Jonathan W. Steed
Source: Chemical Society Reviews (review, 2024-01-01)
Field: Materials Science — Biomaterials

Supramolecular gels: a versatile crystallization toolbox Supramolecular gels are unique materials formed through the self-assembly of molecular building blocks, typically low molecular weight gelators (LMWGs), driven by non-covalent interactions. The process of crystallization within supramolecular gels has broadened the scope of the traditional gel-phase crystallization technique offering the possibility of obtaining crystals of higher quality and size. The broad structural diversity of LMWGs allows crystallization in multiple organic and aqueous solvents, favouring screening and optimization processes and the possibility to search for novel polymorphic forms. These supramolecular gels have been used for the crystallization of inorganic, small organic compounds of pharmaceutical interest, and proteins. Results have shown that these gels are not only able to produce crystals of high quality but also to influence polymorphism and physicochemical properties of the crystals, giving rise to crystals with potential new bio- and technological applications. Thus, understanding the principles of crystallization in supramolecular gels is essential for tailoring their properties and applications, ranging from drug delivery systems to composite crystals with tunable stability properties. In this review, we summarize the use of LMWG-based supramolecular gels as media to grow single crystals of a broad range of compounds. Supramolecular chemistry ; Crystallization ; Toolbox ; Nanotechnology ; Materials science ; Supramolecular assembly ; Chemical engineering ; Chemistry ; Computer science ; Molecule ; Organic chemistry ; Engineering Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Supramolecular Chemistry and Complexes