jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xinyi Fang | Mengyang Gu | Jianzhong Wu
Source: The Journal of Chemical Physics (article, 2022-11-16)
Field: Materials Science — Materials Chemistry

Reliable emulation of complex functionals by active learning with error control A statistical emulator can be used as a surrogate of complex physics-based calculations to drastically reduce the computational cost. Its successful implementation hinges on an accurate representation of the nonlinear response surface with a high-dimensional input space. Conventional "space-filling" designs, including random sampling and Latin hypercube sampling, become inefficient as the dimensionality of the input variables increases, and the predictive accuracy of the emulator can degrade substantially for a test input distant from the training input set. To address this fundamental challenge, we develop a reliable emulator for predicting complex functionals by active learning with error control (ALEC). The algorithm is applicable to infinite-dimensional mapping with high-fidelity predictions and a controlled predictive error. The computational efficiency has been demonstrated by emulating the classical density functional theory (cDFT) calculations, a statistical-mechanical method widely used in modeling the equilibrium properties of complex molecular systems. We show that ALEC is much more accurate than conventional emulators based on the Gaussian processes with "space-filling" designs and alternative active learning methods. In addition, it is computationally more efficient than direct cDFT calculations. ALEC can be a reliable building block for emulating expensive functionals owing to its minimal computational cost, controllable predictive error, and fully automatic features. Emulation ; Curse of dimensionality ; Computer science ; Latin hypercube sampling ; Model predictive control ; Algorithm ; Fidelity ; Gaussian process ; Gaussian ; Sampling (signal processing) ; Surrogate model ; Artificial intelligence ; Machine learning ; Mathematics ; Control (management) ; Monte Carlo method Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Shailja Dhiman | Ajit Varma | Ram Prasad | Arti Goel
Source: Journal of Nanomaterials (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Mechanistic Insight of the Antifungal Potential of Green Synthesized Zinc Oxide Nanoparticles against <i>Alternaria brassicae</i> Alternaria brassicae is a necrotrophic fungus causes Alternaria blight disease in oilseed mustard crop. There is a 47% loss of the mustard crop due to the Alternaria blight disease. To control this disease, various chemical fungicides have been used till date which are harmful to our environment. Zinc oxide (ZnO) nanoparticles synthesized from Terminalia bellerica have been reported to have significant antifungal potential against A. brassicae at 200 ppm concentration. In the present study, the effect of green synthesized zinc oxide (Tb‐ZnO) nanoparticles, chemically synthesized ZnO nanoparticles, and chemical fungicides on A. brassicae has been anticipated by analysing changes in cytomorphology characteristics, biochemical constituent, and stress enzymes of A. brassicae . Cytomorphological studies by transmission electron microscopy and scanning electron microscopy have shown the complete disintegration of cell wall, cell membrane, and cytoplasmic content at 200 ppm concentration of Tb‐ZnO nanoparticles. Decrement in biochemical constituents and changes in activity of stress enzymes in Tb‐ZnO nanoparticles treated cell confirm the toxicity of nanoparticles at 200 ppm concentrations. Hence, on the basis of all these results, the mechanism of action of Tb‐ZnO nanofungicides on A. brassicae has been hypothesized in the present study. This study confirms how nanoparticles inhibit the growth of A. brassicae and suggested the use of nanofungicides. Alternaria brassicae ; Materials science ; Antifungal ; Zinc ; Nanoparticle ; Alternaria ; Nanotechnology ; Biology ; Microbiology ; Botany ; Metallurgy Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging
Authors: Andreas S. Croft | Eugenia Spessot | Promita Bhattacharjee | Yuejiao Yang | Antonella Motta | Michael Wöltje | Benjamin Gantenbein
Source: JOR Spine (review, 2022-10-06)
Field: Materials Science — Biomaterials

Biomedical applications of silk and its role for intervertebral disc repair Intervertebral disc (IVD) degeneration (IDD) is the main contributor to chronic low back pain. To date, the present therapies mainly focus on treating the symptoms caused by IDD rather than addressing the problem itself. For this reason, researchers have searched for a suitable biomaterial to repair and/or regenerate the IVD. A promising candidate to fill this gap is silk, which has already been used as a biomaterial for many years. Therefore, this review aims first to elaborate on the different origins from which silk is harvested, the individual composition, and the characteristics of each silk type. Another goal is to enlighten why silk is so suitable as a biomaterial, discuss its functionalization, and how it could be used for tissue engineering purposes. The second part of this review aims to provide an overview of preclinical studies using silk-based biomaterials to repair the inner region of the IVD, the nucleus pulposus (NP), and the IVD's outer area, the annulus fibrosus (AF). Since the NP and the AF differ fundamentally in their structure, different therapeutic approaches are required. Consequently, silk-containing hydrogels have been used mainly to repair the NP, and silk-based scaffolds have been used for the AF. Although most preclinical studies have shown promising results in IVD-related repair and regeneration, their clinical transition is yet to come. SILK ; Intervertebral disc ; Materials science ; Polymer science ; Biomedical engineering ; Engineering ; Anatomy ; Medicine ; Composite material Silk-based biomaterials and applications ; Tendon Structure and Treatment ; Biochemical and Structural Characterization
Authors: Juan Gomez-Cruz | Yazan Bdour | Kevin G. Stamplecoskie | Carlos Escobedo
Source: Biosensors (article, 2022-02-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

FDTD Analysis of Hotspot-Enabling Hybrid Nanohole-Nanoparticle Structures for SERS Detection Metallic nanoparticles (MNPs) and metallic nanostructures are both commonly used, independently, as SERS substrates due to their enhanced plasmonic activity. In this work, we introduce and investigate a hybrid nanostructure with strong SERS activity that benefits from the collective plasmonic response of the combination of MNPs and flow-through nanohole arrays (NHAs). The electric field distribution and electromagnetic enhancement factor of hybrid structures composed of silver NPs on both silver and gold NHAs are investigated via finite-difference time-domain (FDTD) analyses. This computational approach is used to find optimal spatial configurations of the nanoparticle positions relative to the nanoapertures and investigate the difference between Ag-NP-on-Ag-NHAs and Ag-NP-on-Au-NHAs hybrid structures. A maximum G<sub>SERS</sub> value of 6.8 × 10<sup>9</sup> is achieved with the all-silver structure when the NP is located 0.5 nm away from the rim of the NHA, while the maximum of 4.7 × 10<sup>10</sup> is obtained when the nanoparticle is in full contact with the NHA for the gold-silver hybrid structure. These results demonstrate that the hybrid nanostructures enable hotspot formation with strong SERS activity and plasmonic enhancement compatible with SERS-based sensing applications. Plasmon ; Finite-difference time-domain method ; Nanoparticle ; Nanostructure ; Silver nanoparticle ; Materials science ; Nanotechnology ; Optoelectronics ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Characterization and Applications of Magnetic Nanoparticles
Authors: Milica Jović | Denis Prim | Edis Saini | M Pfeifer
Source: Biosensors (article, 2022-03-11)
Field: Chemistry — Electrochemistry

Towards a Point-of-Care (POC) Diagnostic Platform for the Multiplex Electrochemiluminescent (ECL) Sensing of Mild Traumatic Brain Injury (mTBI) Biomarkers Globally, 70 million people are annually affected by TBI. A significant proportion of all TBI cases are actually mild TBI (concussion, 70-85%), which is considerably more difficult to diagnose due to the absence of apparent symptoms. Current clinical practice of diagnosing mTBI largely resides on the patients' history, clinical aspects, and CT and MRI neuroimaging observations. The latter methods are costly, time-consuming, and not amenable for decentralized or accident site measurements. As an alternative (and/or complementary), mTBI diagnostics can be performed by detection of mTBI biomarkers from patients' blood. Herein, we proposed two strategies for the detection of three mTBI-relevant biomarkers (GFAP, h-FABP, and S100β), in standard solutions and in human serum samples by using an electrochemiluminescence (ECL) immunoassay on (i) a commercial ECL platform in 96-well plate format, and (ii) a "POC-friendly" platform with disposable screen-printed carbon electrodes (SPCE) and a portable ECL reader. We further demonstrated a proof-of-concept for integrating three individually developed mTBI assays ("<i>singleplex</i>") into a three-plex ("multiplex") assay on a single SPCE using a spatially resolved ECL approach. The presented methodology demonstrates feasibility and a first step towards the development of a rapid POC multiplex diagnostic system for the detection of a mTBI biomarker panel on a single SPCE. Multiplex ; Concussion ; Traumatic brain injury ; Medicine ; Point-of-care testing ; Electrochemiluminescence ; Biomarker ; Point of care ; Neuroimaging ; Emergency medicine ; Poison control ; Pathology ; Bioinformatics ; Psychiatry ; Injury prevention ; Detection limit Electrochemical Analysis and Applications ; Infective Endocarditis Diagnosis and Management ; Bacterial Infections and Vaccines
Authors: Wencong Wang | Yivan Jiang | Zhihao Huang | Hung V.‐T. Nguyen | Bin Liu | Manuel Hartweg | Masamichi Shirakura | K. Peter Qin | Jeremiah A. Johnson
Source: Journal of the American Chemical Society (article, 2022-09-20)
Field: Chemistry — Organic Chemistry

Discrete, Chiral Polymer–Insulin Conjugates Polymer conjugation has been widely used to improve the stability and pharmacokinetics of therapeutic biomacromolecules; however, conventional methods to generate such conjugates often use disperse and/or achiral polymers with limited functionality. The heterogeneity of such conjugates may lead to manufacturing variability, poorly controlled biological performance, and limited ability to optimize structure-property relationships. Here, using insulin as a model therapeutic polypeptide, we introduce a strategy for the synthesis of polymer-protein conjugates based on discrete, chiral polymers synthesized through iterative exponential growth (IEG). These conjugates eliminate manufacturing variables originating from polymer dispersity and poorly controlled absolute configuration. Moreover, they offer tunable molecular features, such as conformational rigidity, that can be modulated to impact protein function, enabling faster or longer-lasting blood glucose responses in diabetic mice when compared to PEGylated insulin and the commercial insulin variant Lantus. Furthermore, IEG-insulin conjugates showed no signs of decreased activity, immunogenicity, or toxicity following repeat dosing. This work represents a significant step toward the synthesis of precise synthetic polymer-biopolymer conjugates and reveals that fine tuning of synthetic polymer structure may be used to optimize such conjugates in the future. Chemistry ; Conjugate ; Polymer ; Immunogenicity ; Insulin ; Dispersity ; Combinatorial chemistry ; Pharmacokinetics ; Biodegradable polymer ; Biophysics ; Pharmacology ; Organic chemistry ; Antigen Advanced Polymer Synthesis and Characterization ; RNA Interference and Gene Delivery ; Chemical Synthesis and Analysis
Authors: Moushakhi Ghosh | Nilanjana Sen | Shabana Khan
Source: ACS Omega (review, 2022-02-14)
Field: Chemistry — Inorganic Chemistry

Coinage Metal Complexes of Germylene and Stannylene Group 11 metal (M = Cu, Ag, Au) complexes of heavier tetrylenes (namely, germylene and stannylene) have been studied for several years now. However, the field is mainly unexplored for their potential application either in homogeneous catalysis or in photophysical properties regardless of how the current reports allude to the rich and fascinating chemistry of group 14 elements. In this mini-review, we attempted to summarize the recent advances of heavier tetrylene-stabilized coinage metal complexes, which are majorly dominated by structure elucidation studies. This comprehensive summary intends to help researchers design and fine-tune the tetrylene ligand framework that can lead to coinage metal complexes for future applications as photoemitters in organic light-emitting diode fabrication and efficient catalysts in homogeneous catalysis. Homogeneous ; Metal ; Catalysis ; Main group element ; Chemistry ; Ligand (biochemistry) ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Transition metal ; Organic chemistry ; Physics Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis ; Organoboron and organosilicon chemistry
Authors: Shan Li | Xingce Fang | Tu Lyu | Jiahui Cheng | Weiqin Ao | Chaohua Zhang | Fusheng Liu | Junqin Li | Lipeng Hu
Source: Materials Today Physics (article, 2022-06-17)
Field: Materials Science — Materials Chemistry

Antisite defect manipulation enables the high thermoelectric performance of p-type Bi2-Sb Te3 alloys for solid-state refrigeration Materials science ; Thermoelectric effect ; Thermoelectric materials ; Thermal conductivity ; Indium ; Condensed matter physics ; Doping ; Optoelectronics ; Thermodynamics ; Composite material Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Advanced Thermodynamics and Statistical Mechanics
Authors: Huijuan Zhang | Jing Zhang | Duo Fu | Jiang Peng | Jiakun Bai | Junhui Jia
Source: Journal of Luminescence (article, 2022-08-08)
Field: Materials Science — Materials Chemistry

Piezochromic luminescence of AIE-active triphenylamine-based aza-N,O-chelated boron difluoride complexes Triphenylamine ; Boron ; Luminescence ; Chemistry ; Photochemistry ; Hydrostatic pressure ; Differential scanning calorimetry ; Chelation ; Polymer chemistry ; Nuclear chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications
Authors: Guang Yang | Daming Hu | Fang Xia | Chuanfan Yang | Yongwei Liu | Xiaoyan He | Yaroslav Shpotyuk | Hongfei Chen | Yanfeng Gao
Source: ACS Applied Materials & Interfaces (article, 2022-07-05)
Field: Materials Science — Polymers and Plastics

Doping Sodium Tungsten Bronze-Like (Na<sub>5</sub>W<sub>14</sub>O<sub>44</sub>) Near-Infrared Shielding Functional Units in Bulk Borosilicate Glasses for Energy-Saving Window Applications Tungsten bronze is an effective near-infrared (NIR) shielding material for fabricating energy-saving smart windows. While high-performing NIR-shielding glasses can be fabricated by coating a tungsten bronze film on window glasses, these glasses suffer a short lifespan due to the adhesion and degeneration of film. In this work, we show that tungsten bronze-like material Na<sub>5</sub>W<sub>14</sub>O<sub>44</sub> can be distributed in the bulk glass matrix during the facile melt-quenching glass fabrication process under an air atmosphere, overcoming the limitations of film-based glasses. X-ray diffraction, Raman spectroscopy, and X-ray photoelectron spectroscopy confirmed the presence of tungsten bronze-like Na<sub>5</sub>W<sub>14</sub>O<sub>44</sub> functional units in the SiO<sub>2</sub>-B<sub>2</sub>O<sub>3</sub>-NaF glass matrix. The addition of a small amount of H<sub>2</sub>WO<sub>4</sub> and Sb<sub>2</sub>O<sub>3</sub> is critical for the formation of Na<sub>5</sub>W<sub>14</sub>O<sub>44</sub> functional units because H<sub>2</sub>WO<sub>4</sub> provides W for Na<sub>5</sub>W<sub>14</sub>O<sub>44</sub>, and Sb<sub>2</sub>O<sub>3</sub> acts as a reducing agent that helps the formation of W<sup>5+</sup> in Na<sub>5</sub>W<sub>14</sub>O<sub>44</sub> under an air atmosphere. Furthermore, the NIR-shielding ability can be tuned by adjusting the concentration of Sb<sub>2</sub>O<sub>3</sub> in the range of 0-1.5 mol % and of H<sub>2</sub>WO<sub>4</sub> in the range of 4-6 mol %. The optimized composition containing 1.25 mol % of Sb<sub>2</sub>O<sub>3</sub> and 5 mol % of H<sub>2</sub>WO<sub>4</sub> exhibits excellent NIR-shielding ability (Δ<i>T</i> = 62.8%), high visible light transmittance (<i>T</i><sub>max</sub> = 67.7%), and excellent thermal insulation. This performance is comparable to cesium tungsten bronze film-based glasses and much better than soda lime glass and ITO glass under sun irradiation. This study sheds light on fabricating energy-saving windows in a simple and cost-effective way with flexibility for fine tuning of NIR-shielding performance. Materials science ; Tungsten ; Borosilicate glass ; Reducing atmosphere ; Electromagnetic shielding ; Raman spectroscopy ; X-ray photoelectron spectroscopy ; Bronze ; Soda-lime glass ; Composite material ; Metallurgy ; Optics ; Chemical engineering Transition Metal Oxide Nanomaterials ; Luminescence Properties of Advanced Materials ; Glass properties and applications
Authors: Hao Ren | Peng Yang | Haifeng Yu
Source: Molecules (review, 2022-06-21)
Field: Materials Science — Materials Chemistry

Recent Progress in Azopyridine-Containing Supramolecular Assembly: From Photoresponsive Liquid Crystals to Light-Driven Devices Azobenzene derivatives have become one of the most famous photoresponsive chromophores in the past few decades for their reversible molecular switches upon the irradiation of actinic light. To meet the ever-increasing requirements for applications in materials science, biomedicine, and light-driven devices, it is usually necessary to adjust their photochemical property from the molecular level by changing the substituents on the benzene rings of azobenzene groups. Among the diverse azobenzene derivatives, azopyridine combines the photoresponsive feature of azobenzene groups and the supramolecular function of pyridyl moieties in one molecule. This unique feature provides pH-responsiveness and hydrogen/halogen/coordination binding sites in the same chromophore, paving a new way to prepare multi-functional responsive materials through non-covalent interactions and reversible chemical reactions. This review summarizes the photochemical and photophysical properties of azopyridine derivatives in supramolecular states (e.g., hydrogen/halogen bonding, coordination interactions, and quaternization reactions) and illustrates their applications from photoresponsive liquid crystals to light-driven devices. We hope this review can highlight azopyridine as one more versatile candidate molecule for designing novel photoresponsive materials towards light-driven applications. Azobenzene ; Chromophore ; Supramolecular chemistry ; Molecule ; Photochemistry ; Molecular machine ; Materials science ; Hydrogen bond ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds
Authors: Saade Abdalkareem Jasim | Hawraz Ibrahim M. Amin | Ahmad Rajabizadeh | Marcos A.L. Nobre | Fariba Borhani | Abduladheem Turki Jalil | Marwan Mahmood Saleh | Mustafa M. Kadhim | Mehrdad Khatami
Source: Water Science & Technology (review, 2022-10-11)
Field: Chemistry — Inorganic Chemistry

Retracted: Synthesis characterization of Zn-based MOF and their application in degradation of water contaminants Metal-organic frameworks (MOFs) are currently popular porous materials with research and application value in various fields such as medicine and engineering. Aiming at the application of MOFs in photocatalysis, this paper mainly reviews the main synthesis methods of ZnMOFs and the latest research progress of Zn MOF-based photocatalysts to degrade organic pollutants in water, such as organic dyes. This nanomaterial is being used to treat wastewater and has proven to be very efficient because of its exceptionally large surface area and porous nature. The results show that Zn-MOFs are capable of high degradation of the above pollutants and over 90% of degradation was observed in publications. In addition, the reusability percentage was examined and studies showed that the Zn-MOF nanostructure has very good stability and can continue to degrade a high percentage of pollutants after several cycles. This review focuses on Zn-MOFs and their composites. First, the methods of synthesis and characterization of these compounds are given. Finally, the application of these composites in the process of photocatalytic degradation of dye pollutants such as methylene blue, methyl orange, crystal violet, rhodamine B, etc. is explained. Degradation (telecommunications) ; Contamination ; Characterization (materials science) ; Environmental chemistry ; Contaminated water ; Environmental science ; Chemistry ; Materials science ; Computer science ; Nanotechnology ; Telecommunications Metal-Organic Frameworks: Synthesis and Applications
Authors: Subharanjan Biswas | Mohamed Haouas | Cátia Freitas | Carla Vieira Soares | Abeer Al Mohtar | Ali Saad | Heng Zhao | Georges Mouchaham | Carine Livage | Florent Carn | Nicolas Menguy | Guillaume Maurin | Moisés L. Pinto | Nathalie Steunou
Source: Chemistry of Materials (article, 2022-10-25)
Field: Chemistry — Inorganic Chemistry

Engineering of Metal–Organic Frameworks/Gelatin Hydrogel Composites Mediated by the Coacervation Process for the Capture of Acetic Acid A novel strategy is proposed to synthesize metal–organic framework (MOF)–gelatin bionanocomposites by taking profit of the thermo-reversible character of gelatin and the liquid–liquid phase separation process, that is, coacervation. This enables the formation of bionanocomposites based on a series of chemically stable Zr4+ dicarboxylate MOFs (UiO-66 and MOF-801) differing by their hydrophilic–hydrophobic balance and their chemical functionality. Bionanocomposites with homogeneous and uniform distribution of MOF particles in the gelatin matrix as well as a high MOF loading (up to 90%) without compromising their porosity were prepared as a result of an excellent physico-chemical matching between MOFs and gelatin. Finally, this series of bionanocomposites were shaped into films or monoliths, and they have shown high performance for the selective adsorption of acetic acid in the presence of humidity. These composites can be regarded as highly efficient adsorbents for cultural heritage preservation. Coacervate ; Gelatin ; Materials science ; Porosity ; Metal-organic framework ; Acetic acid ; Chemical engineering ; Adsorption ; Composite material ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis