jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hai-Fang Xie | Ching-Hsiang Yu | Ya-Li Huang | Xu Hong | Qi‐Long Zhang | Xiaohong Sun | Xing Feng | Carl Redshaw
Source: Materials Chemistry Frontiers (article, 2020-01-01)
Field: Chemistry — Spectroscopy

A turn-off fluorescent probe for the detection of Cu<sup>2+</sup>based on a tetraphenylethylene-functionalized salicylaldehyde Schiff-base A tetraphenylethylene-functionalized salicylaldehyde Schiff-base fluorescent probe (<bold>TPE-An-Py</bold>) with aggregation-induced enhanced emission (AIEE) characteristics exhibited high sensitivity towards copper(<sc>ii</sc>) ions in aqueous media with a “turn-off” fluorescence mechanism; limit of detection is 2.36 × 10<sup>−7</sup>mol L<sup>−1</sup>. Salicylaldehyde ; Tetraphenylethylene ; Schiff base ; Fluorescence ; Turn (biochemistry) ; Photochemistry ; Chemistry ; Materials science ; Polymer chemistry ; Aggregation-induced emission ; Optics ; Physics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Rosana V. Pinto | Sujing Wang | Sérgio R. Tavares | João Pires | Fernando Antunes | Alexandré Vimont | Guillaume Clet | Marco Daturi | Guillaume Maurin | Christian Serre | Moisés L. Pinto
Source: Angewandte Chemie International Edition (article, 2020-01-17)
Field: Chemistry — Inorganic Chemistry

Tuning Cellular Biological Functions Through the Controlled Release of NO from a Porous Ti‐MOF Materials for the controlled release of nitric oxide (NO) are of interest for therapeutic applications. However, to date, many suffer from toxicity and stability issues, as well as poor performance. Herein, we propose a new NO adsorption/release mechanism through the formation of nitrites on the skeleton of a titanium-based metal-organic framework (MOF) that we named MIP-177, featuring a suitable set of properties for such an application: (i) high NO storage capacity (3 μmol mg<sup>-1</sup><sub>solid</sub> ), (ii) excellent biocompatibility at therapeutic relevant concentrations (no cytotoxicity at 90 μg mL<sup>-1</sup> for wound healing) due to its high stability in biological media (<9 % degradation in 72 hours) and (iii) slow NO release in biological media (≈2 hours for 90 % release). The prospective application of MIP-177 is demonstrated through NO-driven control of mitochondrial respiration in cells and stimulation of cell migration, paving the way for the design of new NO delivery systems for wound healing therapy. Porosity ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Engineering ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Advanced Nanomaterials in Catalysis
Authors: Haohao Shi | Zhen Zhan | Zhikai Qi | Kaixiang Huang | Edo van Veen | Jose Ángel Silva-Guillén | Runxiao Zhang | Pengju Li | Kun Xie | Hengxing Ji | M. I. Katsnelson | Shengjun Yuan | Shengyong Qin | Zhenyu Zhang
Source: Nature Communications (article, 2020-01-17)
Field: Materials Science — Materials Chemistry

Large-area, periodic, and tunable intrinsic pseudo-magnetic fields in low-angle twisted bilayer graphene A properly strained graphene monolayer or bilayer is expected to harbour periodic pseudo-magnetic fields with high symmetry, yet to date, a convincing demonstration of such pseudo-magnetic fields has been lacking, especially for bilayer graphene. Here, we report a definitive experimental proof for the existence of large-area, periodic pseudo-magnetic fields, as manifested by vortex lattices in commensurability with the moiré patterns of low-angle twisted bilayer graphene. The pseudo-magnetic fields are strong enough to confine the massive Dirac electrons into circularly localized pseudo-Landau levels, as observed by scanning tunneling microscopy/spectroscopy, and also corroborated by tight-binding calculations. We further demonstrate that the geometry, amplitude, and periodicity of the pseudo-magnetic fields can be fine-tuned by both the rotation angle and heterostrain. Collectively, the present study substantially enriches twisted bilayer graphene as a powerful enabling platform for exploration of new and exotic physical phenomena, including quantum valley Hall effects and quantum anomalous Hall effects. Bilayer graphene ; Condensed matter physics ; Graphene ; Landau quantization ; Magnetic field ; Bilayer ; Physics ; Quantum Hall effect ; Quantum mechanics ; Chemistry ; Membrane Graphene research and applications ; Topological Materials and Phenomena ; Quantum and electron transport phenomena
Authors: Kévin Robert | Didier Stiévenard | D. Deresmes | Camille Douard | Antonella Iadecola | David Troadec | Pardis Simon | Nicolas Nuns | Maya Marinova | Marielle Huvé | Pascal Roussel | Thierry Brousse | Christophe Lethien
Source: Energy & Environmental Science (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Novel insights into the charge storage mechanism in pseudocapacitive vanadium nitride thick films for high-performance on-chip micro-supercapacitors Unveiling the charge storage mechanism of vanadium nitride to defy the limits of on-chip micro-supercapacitors. Supercapacitor ; Vanadium nitride ; Materials science ; Vanadium ; Mechanism (biology) ; Nanotechnology ; Nitride ; Charge (physics) ; Chip ; Energy storage ; Electrochemistry ; Metallurgy ; Electrode ; Electrical engineering ; Chemistry ; Engineering ; Power (physics) ; Physics ; Layer (electronics) Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Advancements in Battery Materials
Authors: Syed Zakir Hussain | Muhammad Ihrar | Syed Babar Hussain | Won‐Chun Oh | Kefayat Ullah
Source: SN Applied Sciences (review, 2020-03-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A review on graphene based transition metal oxide composites and its application towards supercapacitor electrodes Graphene ; Materials science ; Supercapacitor ; Transition metal ; Oxide ; Nanotechnology ; Composite material ; Band gap ; Electrode ; Optoelectronics ; Capacitance ; Metallurgy Supercapacitor Materials and Fabrication ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Jacques A. Esterhuizen | Bryan R. Goldsmith | Suljo Linic
Source: Chem (article, 2020-09-25)
Field: Materials Science — Materials Chemistry

Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys Property (philosophy) ; Chemisorption ; Nanotechnology ; Materials science ; Computer science ; Artificial intelligence ; Chemistry ; Philosophy ; Epistemology ; Physical chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Radioactive element chemistry and processing
Authors: Ze Yang | Wang Gao | Qing Jiang
Source: Journal of Materials Chemistry A (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

A machine learning scheme for the catalytic activity of alloys with intrinsic descriptors We develop a universal design scheme based on the machine learning method and the intrinsic properties of substrates and adsorbates, allowing accurate prediction and rapid screening through a large phase space of alloys and multiple adsorbates. Scheme (mathematics) ; Computer science ; Phase space ; Phase (matter) ; Materials science ; Artificial intelligence ; Machine learning ; Biological system ; Physics ; Mathematics ; Thermodynamics ; Quantum mechanics ; Mathematical analysis ; Biology Machine Learning in Materials Science ; CO2 Reduction Techniques and Catalysts ; Electrocatalysts for Energy Conversion
Authors: Qunchao Tong | Pengyue Gao | Hanyu Liu | Yu Xie | Jian Lv | Yanchao Wang | Jijun Zhao
Source: The Journal of Physical Chemistry Letters (article, 2020-09-21)
Field: Materials Science — Materials Chemistry

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery The theoretical structure prediction method via quantum mechanical atomistic simulations such as density functional theory (DFT), based solely on chemical composition, has already become a routine tool to determine the structures of physical and chemical systems, e.g., solids and clusters. However, the application of DFT to more realistic simulations, to a large extent, is impeded because of the unfavorable scaling of the computational cost with respect to the system size. During recent years, the machine learning potential (MLP) method has been rapidly rising as an accurate and efficient tool for atomistic simulations. In this Perspective, we provide an introduction to the basic principles and advantages of the combination of structure prediction and MLP, as well as the challenges and opportunities associated with this promising approach. Computer science ; Density functional theory ; Scaling ; Perspective (graphical) ; Machine learning ; Quantum chemical ; Artificial intelligence ; Mathematics ; Physics ; Chemistry ; Computational chemistry ; Molecule Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Rahul Upadhya | Shashank Kosuri | Matthew Tamasi | Travis A. Meyer | Supriya Atta | Michael A. Webb | Adam J. Gormley
Source: Advanced Drug Delivery Reviews (review, 2020-11-23)
Field: Materials Science — Materials Chemistry

Automation and data-driven design of polymer therapeutics Workflow ; Automation ; Nanotechnology ; Computer science ; Drug delivery ; Biochemical engineering ; Materials science ; Engineering ; Database Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Daniele Torelli | Hadeel Moustafa | Karsten W. Jacobsen | Thomas Olsen
Source: npj Computational Materials (article, 2020-10-21)
Field: Materials Science — Materials Chemistry

High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds Abstract We perform a computational screening for two-dimensional (2D) magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor is used to extract materials that are exfoliable into 2D derivatives and we find 85 ferromagnetic and 61 antiferromagnetic materials for which we obtain magnetic exchange and anisotropy parameters using density functional theory. For the easy-axis ferromagnetic insulators we calculate the Curie temperature based on a fit to classical Monte Carlo simulations of anisotropic Heisenberg models. We find good agreement with the experimentally reported Curie temperatures of known 2D ferromagnets and identify 10 potentially exfoliable 2D ferromagnets that have not been reported previously. In addition, we find 18 easy-axis antiferromagnetic insulators with several compounds exhibiting very strong exchange coupling and magnetic anisotropy. Ferromagnetism ; Antiferromagnetism ; Curie temperature ; Anisotropy ; Density functional theory ; Curie ; Monte Carlo method ; Heisenberg model Machine Learning in Materials Science ; 2D Materials and Applications ; Inorganic Chemistry and Materials
Authors: S. Manjunath Kamath | Kandikere R. Sridhar | D. Jaison | V. Gopinath | B. K. Ibrahim | Nilkantha Gupta | A. Sundaram | Pitchiah Sivaperumal | S. Padmapriya | Sandip Patil
Source: Scientific Reports (article, 2020-10-23)
Field: Materials Science — Biomaterials

Fabrication of tri-layered electrospun polycaprolactone mats with improved sustained drug release profile Modulation of initial burst and long term release from electrospun fibrous mats can be achieved by sandwiching the drug loaded mats between hydrophobic layers of fibrous polycaprolactone (PCL). Ibuprofen (IBU) loaded PCL fibrous mats (12% PCL-IBU) were sandwiched between fibrous polycaprolactone layers during the process of electrospinning, by varying the polymer concentrations (10% (w/v), 12% (w/v)) and volume of coat (1 ml, 2 ml) in flanking layers. Consequently, 12% PCL-IBU (without sandwich layer) showed burst release of 66.43% on day 1 and cumulative release (%) of 86.08% at the end of 62 days. Whereas, sandwich groups, especially 12% PCLSW-1 & 2 (sandwich layers-1 ml and 2 ml of 12% PCL) showed controlled initial burst and cumulative (%) release compared to 12% PCL-IBU. Moreover, crystallinity (%) and hydrophobicity of the sandwich models imparted control on ibuprofen release from fibrous mats. Further, assay for cytotoxicity and scanning electron microscopic images of cell seeded mats after 5 days showed the mats were not cytotoxic. Nuclear Magnetic Resonance spectroscopic analysis revealed weak interaction between ibuprofen and PCL in nanofibers which favors the release of ibuprofen. These data imply that concentration and volume of coat in flanking layer imparts tighter control on initial burst and long term release of ibuprofen. Polycaprolactone ; Electrospinning ; Ibuprofen ; Crystallinity ; Nanofiber ; Controlled release ; Materials science ; Composite material ; Polymer ; Chemistry ; Chemical engineering ; Nanotechnology ; Pharmacology Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Polymer Surface Interaction Studies
Authors: Tiancheng Sun | Sue Hao | Ruiqing Fan | Mingyue Qin | Wei Chen | Ping Wang | Yulin Yang
Source: ACS Applied Materials & Interfaces (article, 2020-12-03)
Field: Materials Science — Surfaces, Coatings and Films

Hydrophobicity-Adjustable MOF Constructs Superhydrophobic MOF-rGO Aerogel for Efficient Oil–Water Separation Accurate hydrophobicity adjustment of single-phase material is quite challenging and meaningful for water treatment. Here, a strategy combining crystal morphology regulation and post-synthetic modification is reported based on a novel metal-organic framework (MOF, Eu-bdo-COOH, H<sub>4</sub>bdo = 2,5-bis(3,5-dicarboxylphenyl)-1,3,4-oxadiazole). The hydrophobicity is regulated by crystal size and morphology regulation, and a rough microspherical MOF is successfully synthesized. Meanwhile, the obtained MOF microspheres exhibit high water, chemical, and thermal stability. The post-synthetic modification of alkyl chains achieves fine-tuning of hydrophobicity of MOF microspheres. The static water contact angles can controllably range from 43 to 142°, and the amylamine-modified MOF (AM) obtains the strongest hydrophobicity. In addition, a superhydrophobic aerogel is constructed with AM microspheres and reduced graphene oxide (rGO) for efficient oil-water separation. The AM-rGO aerogel (AM-rGA) exhibits fast and efficient absorption of various oily substances from water, and the adsorption capacity of dibromoethane reaches up to 14,728 wt %. This outstanding oil adsorption capacity can maintain even beyond 50 cycles by the support of the stable aerogel. The strategy of morphology regulation and post-synthetic modification provides a broad approach for the hydrophobic adjustment of numerous MOF materials. Aerogel ; Materials science ; Chemical engineering ; Adsorption ; Graphene ; Oxide ; Nanotechnology ; Thermal stability ; Alkyl ; Organic chemistry ; Chemistry Surface Modification and Superhydrophobicity ; Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials
Authors: Xiao‐Yuan Liu | Wei‐Shang Lo | Chunhui Wu | Benjamin P. Williams | Lianshun Luo | Yang Li | Lien‐Yang Chou | Yongjin Lee | Chia‐Kuang Tsung
Source: Nano Letters (article, 2020-01-29)
Field: Chemistry — Inorganic Chemistry

Tuning Metal–Organic Framework Nanocrystal Shape through Facet-Dependent Coordination We studied coordination-dependent surfactant binding on shaped MOF nanocrystals. Cetyltrimethylammonium bromide (CTAB) on the surface of ZIF-8 was used as a model system. Infrared spectroscopic analysis and molecular dynamics simulations reveal different coordination environments for Zn nodes on {100} and {110} facets, resulting in different CTAB adsorption. We found that we are able to fine-tune the ratio of {100} and {110} facets in the nanocrystals. We also observed that once the MOF nanocrystals are enclosed by pure {110} facets growth along the {100} facets is terminated because the MOF nanocrystal has no surface area for CTAB adsorption. Growth can then be reinitiated through the etching of these rhombic dodecahedral nanocrystals to form a small amount of undercoordinated sites. This work represents the first systematic study of the design principles underpinning the synthesis of shaped MOF nanocrystals. Nanocrystal ; Facet (psychology) ; Adsorption ; Nanotechnology ; Materials science ; Dodecahedron ; Chemical physics ; Metal ; Bromide ; Etching (microfabrication) ; Crystallography ; Chemical engineering ; Chemistry ; Physical chemistry ; Inorganic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Mercury impact and mitigation studies ; ZnO doping and properties
Authors: Ali Shariati | Dong Won Jung | Hamid M. Sedighi | Krzysztof Kamil Żur | Mostafa Habibi | Maryam Safa
Source: Materials (article, 2020-04-06)
Field: Materials Science — Materials Chemistry

On the Vibrations and Stability of Moving Viscoelastic Axially Functionally Graded Nanobeams In this article, size-dependent vibrations and the stability of moving viscoelastic axially functionally graded (AFG) nanobeams were investigated numerically and analytically, aiming at the stability enhancement of translating nanosystems. Additionally, a parametric investigation is presented to elucidate the influence of various key factors such as axial gradation of the material, viscosity coefficient, and nonlocal parameter on the stability boundaries of the system. Material characteristics of the system vary smoothly along the axial direction based on a power-law distribution function. Laplace transformation in conjunction with the Galerkin discretization scheme was implemented to obtain the natural frequencies, dynamical configuration, divergence, and flutter instability thresholds of the system. Furthermore, the critical velocity of the system was evaluated analytically. Stability maps of the system were examined, and it can be concluded that the nonlocal effect in the system can be significantly dampened by fine-tuning of axial material distribution. It was demonstrated that AFG materials can profoundly enhance the stability and dynamical response of axially moving nanosystems in comparison to homogeneous materials. The results indicate that for low and high values of the nonlocal parameter, the power index plays an opposite role in the dynamical behavior of the system. Meanwhile, it was shown that the qualitative stability of axially moving nanobeams depends on the effect of viscoelastic properties in the system, while axial grading of material has a significant role in determining the critical velocity and natural frequencies of the system. Axial symmetry ; Viscoelasticity ; Galerkin method ; Vibration ; Mechanics ; Critical speed ; Instability ; Materials science ; Flutter ; Physics ; Classical mechanics ; Finite element method ; Aerodynamics ; Thermodynamics ; Acoustics ; Composite material Nonlocal and gradient elasticity in micro/nano structures ; Vibration and Dynamic Analysis ; Numerical methods in engineering
Authors: Frédéric Dumur
Source: European Polymer Journal (article, 2020-01-12)
Field: Chemistry — Organic Chemistry

Recent advances on carbazole-based photoinitiators of polymerization HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destine au dpt et la diffusion de documents scientifiques de niveau recherche, publis ou non, manant des tablissements d'enseignement et de recherche franais ou trangers, des laboratoires publics ou privs. Photopolymer ; Phenacyl ; Carbazole ; Polymerization ; Chromophore ; Photochemistry ; Photoinitiator ; Chemistry ; Triazine ; Visible spectrum ; Polymer chemistry ; Materials science ; Organic chemistry ; Polymer ; Monomer ; Optoelectronics Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Advanced Photocatalysis Techniques
Authors: Marion Claverie | Colin McReynolds | Arnaud Petitpas | Martin Thomas | Susana C. M. Fernandes
Source: Polymers (review, 2020-04-26)
Field: Materials Science — Biomaterials

Marine-Derived Polymeric Materials and Biomimetics: An Overview The review covers recent literature on the ocean as both a source of biotechnological tools and as a source of bio-inspired materials. The emphasis is on marine biomacromolecules namely hyaluronic acid, chitin and chitosan, peptides, collagen, enzymes, polysaccharides from algae, and secondary metabolites like mycosporines. Their specific biological, physicochemical and structural properties together with relevant applications in biocomposite materials have been included. Additionally, it refers to the marine organisms as source of inspiration for the design and development of sustainable and functional (bio)materials. Marine biological functions that mimic reef fish mucus, marine adhesives and structural colouration are explained. Chitin ; Biomimetics ; Biocomposite ; Nanotechnology ; Biofouling ; Biomimetic materials ; Polymer science ; Algae ; Materials science ; Biochemical engineering ; Chemistry ; Chitosan ; Biology ; Ecology ; Engineering ; Biochemistry ; Composite material ; Composite number Diatoms and Algae Research ; Marine Biology and Environmental Chemistry ; Algal biology and biofuel production
Authors: Natalie S. Eyke | William H. Green | Klavs F. Jensen
Source: Reaction Chemistry & Engineering (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Iterative experimental design based on active machine learning reduces the experimental burden associated with reaction screening Through iterative selection of maximally informative experiments, active learning renders exhaustive screening obsolete. Chosen experiments are used to train models that are accurate over the entire domain, thus reducing the experiment burden. Active learning (machine learning) ; Computer science ; Machine learning ; Selection (genetic algorithm) ; Artificial intelligence ; Iterative learning control ; Domain (mathematical analysis) ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Liuyang Duan | Lei Luo | Liping Liu | Yiguang Wang
Source: Journal of Advanced Ceramics (article, 2020-04-25)
Field: Materials Science — Ceramics and Composites

Ablation of C/SiC-HfC composite prepared by precursor infiltration and pyrolysis in plasma wind tunnel Abstract Carbon fiber reinforced silicon carbide-hafnium carbide (C/SiC-HfC) composite was prepared by precursor infiltration and pyrolysis process. Then, ablation behavior of C/SiC-HfC was evaluated in plasma wind tunnel. It was found that oxide layer formed during ablation significantly influenced the surface temperature. Formation of dense HfO 2 -SiO 2 layer under low heat flux led to stable surface temperature. Silica (SiO 2 ) on the surface was gradually consumed when heat flux increased, resulting in conversion of HfO 2 -SiO 2 on the surface to HfO 2 . Converted HfO 2 with high catalytic coefficient absorbed more energy, causing gradual increase in the surface temperature. Formed oxide layer was destroyed at high heat flux and high stagnation point pressure. After carbon fiber lost the protection of HfO 2 -SiO 2 layer, it burned immediately, leading to surface temperature jump. Materials science ; Silicon carbide ; Composite number ; Pyrolysis ; Infiltration (HVAC) ; Oxide ; Composite material ; Heat flux ; Carbide ; Chemical engineering ; Metallurgy ; Heat transfer Advanced ceramic materials synthesis ; Advanced materials and composites ; Diamond and Carbon-based Materials Research