jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xuan Sha | Yue Dai | Xiaoxi Song | Yan Liu | Shuai Zhang | Jingjing Li
Source: International Journal of Nanomedicine (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

The Opportunities and Challenges of Silica Nanomaterial for Atherosclerosis Atherosclerosis (AS) as the leading cause of cardiovascular and cerebrovascular events has been paid much attention all the time. With the continuous development of modern medical drug treatment, surgical treatment, interventional treatment and other methods, the mortality rate of AS has shown a downward trend, while the morbidity rate is still increasing. Oral lipid-lowering or anti-inflammatory drugs are generally used for early AS, but the relatively low accumulation efficiency in lesions and the unavoidable side effects required researchers to develop more effective drug delivery approaches for the therapy of AS. Mesoporous silica nanoparticles as nanocarrier for drug delivery have received extensive attentions due to their flexible size, high specific surface area, controlled pore volume, high drug loading capacity and excellent biocompatibility. Series of good reviews about the mesoporous silica nanoparticles loaded drugs for cancer therapy have been well documented. However, their roles as nanocarrier for drug delivery to treat AS have few reports. In this review, the applications and challenges of mesoporous silica nanomaterials in the field of the diagnosis and therapy of AS have been summarized. The classification, synthesis, formation mechanism, surface modification and functionalization of mesoporous silica nanomaterials which were closely related to the theranostic effect of AS have also been included. Last but not the least, the future prospects' suggestions of mesoporous silica nanomaterial-based drug delivery system for AS are also provided. Nanocarriers ; Mesoporous silica ; Drug delivery ; Nanotechnology ; Nanomaterials ; Surface modification ; Biocompatibility ; Drug ; Drug carrier ; Materials science ; Targeted drug delivery ; Mesoporous material ; Medicine ; Pharmacology ; Chemistry Mesoporous Materials and Catalysis ; Nanoparticle-Based Drug Delivery ; Advanced Nanomaterials in Catalysis
Authors: Danial Khatamsaz | Abhilash Molkeri | Richard Couperthwaite | Jaylen James | Raymundo Arróyave | Ankit Srivastava | Douglas Allaire
Source: Materials & Design (article, 2021-07-24)
Field: Materials Science — Materials Chemistry

Adaptive active subspace-based efficient multifidelity materials design Materials design calls for an optimal exploration and exploitation of the process-structure-property (PSP) relationships to produce materials with targeted properties. Recently, we developed and deployed a closed-loop multi-information source fusion (multi-fidelity) Bayesian Optimization (BO) framework to optimize the mechanical performance of a dual-phase material by adjusting the material composition and processing parameters. While promising, BO frameworks tend to underperform as the dimensionality of the problem increases. Herein, we employ an adaptive active subspace method to efficiently handle the large dimensionality of the design space of a typical PSP-based material design problem within our multi-fidelity BO framework. Our adaptive active subspace method significantly accelerates the design process by prioritizing searches in the important regions of the high-dimensional design space. A detailed discussion of the various components and demonstration of three approaches to implementing the adaptive active subspace method within the multi-fidelity BO framework is presented. Subspace topology ; Curse of dimensionality ; Fidelity ; High fidelity ; Process (computing) ; Computer science ; Property (philosophy) ; Bayesian optimization ; Engineering design process ; Flexibility (engineering) ; Materials science ; Artificial intelligence ; Mechanical engineering ; Engineering ; Mathematics Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Industrial Vision Systems and Defect Detection
Authors: Abhik Paul | Arindam Gupta | Sanjit Konar
Source: Crystal Growth & Design (article, 2021-09-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic Transition in Organic Radicals: The Crystal Engineering Aspects Spin–Spin interactions between unpaired electrons in organic radicals are of utter importance from the viewpoint of molecular magnetism and the development of smart materials. The diamagnetic to paramagnetic phase transition observed in some radicals often leads to “magnetic bistability,” sometimes associated with a thermally accessible structural phase transition. The noncovalent interactions determining the solid-state packing arrangement are highly susceptible to external stimuli (temperature, pressure, light, electric field, etc.) and allow the radicals to respond reversibly. Thus, a qualitative understanding of the communication pathway of the spin centers and factors determining the solid-state packing arrangement for the radicals is most important. In this perspective, we mainly discuss the effect of noncovalent interactions rearranging the radicals’ position with temperature determining the mechanistic pathway of such phase transitions. We focus on the importance of electronic parameters stabilizing different polymorphic phases of the radicals, secondary dynamic effects arising from the π-stacking in solid-state, and their role in a magnetic phase transition, along with the consequences of different external stimuli in fine-tuning the magnetic bistable states. Radical ; Unpaired electron ; Diamagnetism ; Chemical physics ; Chemistry ; Paramagnetism ; Magnetism ; Phase transition ; Stacking ; Spin transition ; Bistability ; Crystal engineering ; Condensed matter physics ; Crystallography ; Materials science ; Magnetic field ; Supramolecular chemistry ; Crystal structure ; Organic chemistry ; Physics ; Optoelectronics Magnetism in coordination complexes ; Photochemistry and Electron Transfer Studies ; Synthesis and Properties of Aromatic Compounds
Authors: Marie Simonnet | T. Kobayashi | Kojiro Shimojo | Keiichi Yokoyama | Tsuyoshi Yaita
Source: Inorganic Chemistry (article, 2021-08-24)
Field: Chemistry — Inorganic Chemistry

Study on Phenanthroline Carboxamide for Lanthanide Separation: Influence of Amide Substituents Phenanthroline carboxamide compounds are promising for lanthanide intra-series separation. This paper presents a study on the effect of structure modification of phenanthroline carboxamides on the extraction of the whole lanthanide series. The study consists of theoretical calculations, extraction experiments of the 14 stable lanthanides, and extended X-ray absorption fine structure (EXAFS) analyses of Nd and Dy complexes. Tridentate monocarboxamides and tetradentate dicarboxamides show different trends in series extraction, although both preferentially extract the light lanthanides. The amide substituents, although not directly coordinating the metal ions, were also found to impact the distribution ratio, most probably due to a modification in the internal polarity of the molecules. This latter effect, if extrapolated to other nitrogen-based ligands such as pyridines or triazines, can be used to further fine-tune extractants for a process improvement. Lanthanide ; Chemistry ; Amide ; Phenanthroline ; Carboxamide ; Extraction (chemistry) ; Molecule ; Absorption (acoustics) ; Inorganic chemistry ; Combinatorial chemistry ; Ion ; Stereochemistry ; Organic chemistry Radioactive element chemistry and processing ; Extraction and Separation Processes ; Chemical Synthesis and Characterization
Authors: Saeed Ahmed | Zahoor Ahmad | Anuj Kumar | Muhammad Rafiq | Vinod Kumar Vashistha | Muhammad Naeem Ashiq | Ashutosh Kumar
Source: Journal of Physics and Chemistry of Solids (article, 2021-04-18)
Field: Materials Science — Materials Chemistry

Effective removal of methylene blue using nanoscale manganese oxide rods and spheres derived from different precursors of manganese Manganese ; Photodegradation ; Methylene blue ; Potassium permanganate ; Mesoporous material ; Adsorption ; Inorganic chemistry ; Freundlich equation ; Chemistry ; Oxide ; Chemical engineering ; Permanganate ; Materials science ; Nuclear chemistry ; Photocatalysis ; Catalysis ; Organic chemistry Advanced Nanomaterials in Catalysis ; Catalytic Processes in Materials Science ; Supercapacitor Materials and Fabrication
Authors: Alexandre Adam | Ksenia Parkhomenko | Paula Dueñas-Ramirez | Clémence Nadal | Geoffrey Cotin | Pierre-Emmanuel Zorn | Philippe Choquet | Sylvie Bégin‐Colin | Damien Mertz
Source: Molecules (article, 2021-02-12)
Field: Materials Science — Materials Chemistry

Orienting the Pore Morphology of Core-Shell Magnetic Mesoporous Silica with the Sol-Gel Temperature. Influence on MRI and Magnetic Hyperthermia Properties The controlled design of robust, well reproducible, and functional nanomaterials made according to simple processes is of key importance to envision future applications. In the field of porous materials, tuning nanoparticle features such as specific area, pore size and morphology by adjusting simple parameters such as pH, temperature or solvent is highly needed. In this work, we address the tunable control of the pore morphology of mesoporous silica (MS) nanoparticles (NPs) with the sol-gel reaction temperature (T<sub>sg</sub>). We show that the pore morphology of MS NPs alone or of MS shell covering iron oxide nanoparticles (IO NPs) can be easily tailored with T<sub>sg</sub> orienting either towards stellar (ST) morphology (large radial pore of around 10 nm) below 80 °C or towards a worm-like (WL) morphology (small randomly oriented pores channel network, of 3-4 nm pore size) above 80 °C. The relaxometric and magnetothermal features of IO@STMS or IO@WLMS core shell NPs having respectively stellar or worm-like morphologies are compared and discussed to understand the role of the pore structure for MRI and magnetic hyperthermia applications. Materials science ; Morphology (biology) ; Mesoporous material ; Nanoparticle ; Nanomaterials ; Porosity ; Mesoporous silica ; Nanotechnology ; Chemical engineering ; Shell (structure) ; Magnetic hyperthermia ; Porous medium ; Magnetic nanoparticles ; Chemistry ; Composite material ; Catalysis ; Organic chemistry Mesoporous Materials and Catalysis ; Polyoxometalates: Synthesis and Applications ; Aerogels and thermal insulation
Authors: Pedro M. Silva | Cristina Prieto | José M. Lagarón | Lorenzo Pastrana | Manuel A. Coimbra | António A. Vicente | Miguel A. Cerqueira
Source: Food Hydrocolloids (article, 2021-03-18)
Field: Materials Science — Biomaterials

Food-grade hydroxypropyl methylcellulose-based formulations for electrohydrodynamic processing: Part I – Role of solution parameters on fibre and particle production Electrohydrodynamics ; Particle (ecology) ; Food processing ; Production (economics) ; Chemistry ; Food chemistry ; Chemical engineering ; Particle size ; Chromatography ; Materials science ; Food science ; Organic chemistry ; Physical chemistry ; Engineering ; Biology Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Surface Modification and Superhydrophobicity
Authors: Bethany I. Taggert | Charlie Walker | Deli Chen | Uta Wille
Source: Scientific Reports (article, 2021-07-22)
Field: Chemistry — Organic Chemistry

Substituted 1,2,3-triazoles: a new class of nitrification inhibitors Nitrogen (N) fertilisers amended with nitrification inhibitors can increase nitrogen use efficiencies in agricultural systems but the effectiveness of existing commercial inhibitor products, including 3,4-dimethylpyrazole phosphate (DMPP), is strongly influenced by climatic and edaphic factors. With increasing pressure to reduce the environmental impact of large-scale agriculture it is important to develop new nitrogen-stabilising products that can give reliable and consistent results, particularly for warmer climatic conditions. We synthesised a library of 17 compounds featuring a substituted 1,2,3-triazole motif and performed laboratory incubations in two south-eastern Australian soils. In the neutral (pH 7.3) soil, the compounds N002, N013, N016 and N017, which possess short non-polar alkyl or alkynyl substituents at the triazole ring, retained NH<sub>4</sub><sup>+</sup>-N concentrations at 35 °C soil temperature to a better extent (P < 0.001) than DMPP. In the alkaline soil (pH 8.8) N013 performed better with regards to NH<sub>4</sub><sup>+</sup>-N retention (P = 0.004) than DMPP at 35 °C soil temperature. Overall, our data suggest that substituted 1,2,3-triazoles, which can be synthesized with good yields and excellent atom economy through 1,3-dipolar cycloaddition from readily available starting materials, are promising nitrification inhibitors performing similar to, or better than DMPP, particularly at elevated soil temperatures. Nitrification ; Class (philosophy) ; Chemistry ; Computer science ; Organic chemistry ; Nitrogen ; Artificial intelligence Click Chemistry and Applications ; Synthesis and Biological Evaluation ; Chemical Synthesis and Analysis
Authors: Prakash Chandra Mondal | Deepak Asthana | Ranjeev Kumar Parashar | Sakshi Jadhav
Source: Materials Advances (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Imprinting chirality in inorganic nanomaterials for optoelectronic and bio-applications: strategies, challenges, and opportunities We have shed light on the recent advances in imprinting chirality into achiral inorganic nanomaterials using organic chiral molecules, their structural analysis, growth mechanism, optical, optoelectronic, and bio-applications. Nanomaterials ; Chirality (physics) ; Imprinting (psychology) ; Nanotechnology ; Materials science ; Molecular imprinting ; Chemistry ; Physics ; Catalysis ; Selectivity Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques
Authors: Wei Lu | Arumugam Jayaraman | Felipe Fantuzzi | Rian D. Dewhurst | Marcel Härterich | Maximilian Dietz | Stephan Hagspiel | Ivo Krummenacher | Kai Hammond | Jingjing Cui | Holger Braunschweig
Source: Angewandte Chemie International Edition (article, 2021-11-09)
Field: Chemistry — Organic Chemistry

An Unsymmetrical, Cyclic Diborene Based on a Chelating CAAC Ligand and its Small‐Molecule Activation and Rearrangement Chemistry A one-pot synthesis of a CAAC-stabilized, unsymmetrical, cyclic diborene was achieved via consecutive two-electron reduction steps from an adduct of CAAC and B<sub>2</sub> Br<sub>4</sub> (SMe<sub>2</sub> )<sub>2</sub> . Theoretical studies revealed that this diborene has a considerably smaller HOMO-LUMO gap than those of reported NHC- and phosphine-supported diborenes. Complexation of the diborene with [AuCl(PCy<sub>3</sub> )] afforded two diborene-Au<sup>I</sup> π complexes, while reaction with DurBH<sub>2</sub> , P<sub>4</sub> and a terminal acetylene led to the cleavage of B-H, P-P, and C-C π bonds, respectively. Thermal rearrangement of the diborene gave an electron-rich cyclic alkylideneborane, which readily coordinated to Ag<sup>I</sup> via its B=C double bond. Chelation ; Chemistry ; Ligand (biochemistry) ; Small molecule ; Molecule ; Combinatorial chemistry ; Stereochemistry ; Medicinal chemistry ; Receptor ; Organic chemistry ; Biochemistry Organoboron and organosilicon chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Catalytic Cross-Coupling Reactions
Authors: Ventrapati Pavan Kumar | Pierric Lemoine | Virginia Carnevali | Gabin Guélou | Oleg I. Lebedev | B. Raveau | Rabih Al Rahal Al Orabi | Marco Fornari | Christophe Candolfi | Carmelo Prestipino | Denis Menut | B. Malaman | J. Juraszek | Koichiro Suekuni | Emmanuel Guilmeau
Source: Inorganic Chemistry (article, 2021-10-13)
Field: Materials Science — Materials Chemistry

Local-Disorder-Induced Low Thermal Conductivity in Degenerate Semiconductor Cu<sub>22</sub>Sn<sub>10</sub>S<sub>32</sub> S-based semiconductors are attracting attention as environmentally friendly materials for energy-conversion applications because of their structural complexity and chemical flexibility. Here, we show that the delicate interplay between the chemical composition and cationic order/disorder allows one to stabilize a new sphalerite derivative phase of cubic symmetry in the Cu-Sn-S diagram: Cu<sub>22</sub>Sn<sub>10</sub>S<sub>32</sub>. Interestingly, its crystal structure is characterized by a semiordered cationic distribution, with the Cu-Sn disorder being localized on one crystallographic site in a long-range-ordered matrix. The origin of the partial disorder and its influence on the electronic and thermal transport properties are addressed in detail using a combination of synchrotron X-ray diffraction, Mössbauer spectroscopy, transmission electron microscopy, theoretical modeling, and transport property measurements. These measurements evidence that this compound behaves as a pseudogap, degenerate p-type material with very low lattice thermal conductivity (0.5 W m<sup>-1</sup> K<sup>-1</sup> at 700 K). We show that localized disorder is very effective in lowering κ<sub>L</sub> without compromising the integrity of the conductive framework. Substituting pentavalent Sb for tetravalent Sn is exploited to lower the hole concentration and doubles the thermoelectric figure of merit <i>ZT</i> to 0.55 at 700 K with respect to the pristine compound. The discovery of this semiordered cubic sphalerite derivative Cu<sub>22</sub>Sn<sub>10</sub>S<sub>32</sub> furthers the understanding of the structure-property relationships in the Cu-Sn-S system and more generally in ternary and quaternary Cu-based systems. Chemistry ; Crystallography ; Condensed matter physics ; Phase diagram ; Thermoelectric materials ; Crystal structure ; Thermal conductivity ; Phase (matter) ; Materials science Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Asmaa Soheil Najm | Puvaneswaran Chelvanathan | Tiong Sieh Kiong | Mohammad Tanvirul Ferdaous | Seyed Ahmad Shahahmadi | Yulisa Yusoff | Kamaruzzaman Sopian | Nowshad Amin
Source: Coatings (article, 2021-01-06)
Field: Materials Science — Materials Chemistry

Numerical Insights into the Influence of Electrical Properties of n-CdS Buffer Layer on the Performance of SLG/Mo/p-Absorber/n-CdS/n-ZnO/Ag Configured Thin Film Photovoltaic Devices A CdS thin film buffer layer has been widely used as conventional n-type heterojunction partner both in established and emerging thin film photovoltaic devices. In this study, we perform numerical simulation to elucidate the influence of electrical properties of the CdS buffer layer, essentially in terms of carrier mobility and carrier concentration on the performance of SLG/Mo/p-Absorber/n-CdS/n-ZnO/Ag configured thin film photovoltaic devices, by using the Solar Cell Capacitance Simulator (SCAPS-1D). A wide range of p-type absorber layers with a band gap from 0.9 to 1.7 eV and electron affinity from 3.7 to 4.7 eV have been considered in this simulation study. For an ideal absorber layer (no defect), the carrier mobility and carrier concentration of CdS buffer layer do not significantly alter the maximum attainable efficiency. Generally, it was revealed that for an absorber layer with a conduction band offset (CBO) that is more than 0.3 eV, Jsc is strongly dependent on the carrier mobility and carrier concentration of the CdS buffer layer, whereas Voc is predominantly dependent on the back contact barrier height. However, as the bulk defect density of the absorber layer is increased from 1014 to 1018 cm−3, a CdS buffer layer with higher carrier mobility and carrier concentration is an imperative requirement to a yield device with higher conversion efficiency and a larger band gap-CBO window for realization of a functional device. Most tellingly, simulation outcomes from this study reveal that electrical properties of the CdS buffer layer play a decisive role in determining the progress of emerging p-type photo-absorber layer materials, particularly during the embryonic device development stage. Materials science ; Electron mobility ; Optoelectronics ; Band gap ; Heterojunction ; Buffer (optical fiber) ; Band offset ; Thin film ; Layer (electronics) ; Photovoltaic system ; Capacitance ; Charge carrier ; Nanotechnology ; Chemistry ; Electrode ; Electrical engineering Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Copper-based nanomaterials and applications
Authors: Seth McCormick | Mamadou Niang | Matthew M. Dahm
Source: Current Environmental Health Reports (review, 2021-06-08)
Field: Materials Science — Materials Chemistry

Occupational Exposures to Engineered Nanomaterials: a Review of Workplace Exposure Assessment Methods The three ENMs that generated the highest volume of new research include titanium dioxide, graphene, and aluminum oxide. A multi-metric approach, using both online and offline instruments and analyses, has been found to be a useful method to characterize ENM workplace exposures and was commonly used in the recently published literature. Particle number concentration was the most common online exposure metric used, followed by the metrics of mass and surface area. There are currently no consensus methods for offline analyses of most ENMs. Researchers generally used gravimetric or elemental analyses for carbonaceous nanomaterials, titanium dioxide, and other nanometals, but there was little overlap between other ENM materials reviewed. Using biological markers of exposure, such as urinary oxidative stress biomarkers, as an indication of chronic exposure may also be useful for some ENMs and should be further researched. Generally, similar online instrumentation and offline electron microscopy methods were used for all ENMs. However, this consistency was not observed for offline mass analysis methods within specific ENMs. Consolidation of the most recent methods and results of exposure assessments within this broad material category can guide researchers toward future areas of study. Establishing consensus methods of exposure assessment for each individual ENM is crucial to characterizing workplace exposures, pooling data to fully understand their associated risks, and developing useful occupational exposure limits. Exposure assessment ; Occupational exposure ; Environmental science ; Nanotechnology ; Environmental health ; Materials science ; Medicine Nanoparticles: synthesis and applications ; Air Quality and Health Impacts ; Heavy Metal Exposure and Toxicity