jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Panagiotis I. Koukos | Jorge Roel‐Touris | Francesco Ambrosetti | Cunliang Geng | Jörg Schaarschmidt | Mikaël Trellet | Adrien S. J. Melquiond | Li C. Xue | Rodrigo V. Honorato | Irina S. Moreira | Zeynep Kurkcuoglu | Anna Vangone | Alexandre M. J. J. Bonvin
Source: Proteins Structure Function and Bioinformatics (article, 2019-12-30)
Field: Materials Science — Materials Chemistry

An overview of data‐driven HADDOCK strategies in CAPRI rounds 38‐45 Our information-driven docking approach HADDOCK has demonstrated a sustained performance since the start of its participation to CAPRI. This is due, in part, to its ability to integrate data into the modeling process, and to the robustness of its scoring function. We participated in CAPRI both as server and manual predictors. In CAPRI rounds 38-45, we have used various strategies depending on the available information. These ranged from imposing restraints to a few residues identified from literature as being important for the interaction, to binding pockets identified from homologous complexes or template-based refinement/CA-CA restraint-guided docking from identified templates. When relevant, symmetry restraints were used to limit the conformational sampling. We also tested for a large decamer target a new implementation of the MARTINI coarse-grained force field in HADDOCK. Overall, we obtained acceptable or better predictions for 13 and 11 server and manual submissions, respectively, out of the 22 interfaces. Our server performance (acceptable or higher-quality models when considering the top 10) was better (59%) than the manual (50%) one, in which we typically experiment with various combinations of protocols and data sources. Again, our simple scoring function based on a linear combination of intermolecular van der Waals and electrostatic energies and an empirical desolvation term demonstrated a good performance in the scoring experiment with a 63% success rate across all 22 interfaces. An analysis of model quality indicates that, while we are consistently performing well in generating acceptable models, there is room for improvement for generating/identifying higher quality models. Computer science ; van der Waals force ; Robustness (evolution) ; Docking (animal) ; Template ; Data mining ; Biological system ; Chemistry ; Biology Machine Learning in Materials Science ; Protein Structure and Dynamics ; Block Copolymer Self-Assembly
Authors: Kai Yang | Jiaquan Zeng | Haisong Huang | Jiadui Chen | Biao Cao
Source: Materials (article, 2019-08-27)
Field: Materials Science — Biomaterials

A Novel Self-Adaptive Control Method for Plasma Electrolytic Oxidation Processing of Aluminum Alloys Plasma electrolytic oxidation processing is a novel promising surface modification approach for various materials. However, its large-scale application is still restricted, mainly due to the problem of high energy consumption of the plasma electrolytic oxidation processing. In order to solve this problem, a novel intelligent self-adaptive control technology based on real-time active diagnostics and on the precision adjustment of the process parameters was developed. Both the electrical characteristics of the plasma electrolytic oxidation process and the microstructure of the coating were investigated. During the plasma electrolytic oxidation process, the discharges are maintained in the soft-sparking regime and the coating exhibits a good uniformity and compactness. A total specific energy consumption of 1.8 kW h m<sup>-2</sup> μm<sup>-1</sup> was achieved by using such self-adaptive plasma electrolytic oxidation processing on pre-anodized 6061 aluminum alloy samples. Plasma electrolytic oxidation ; Aluminium ; Electrolyte ; Materials science ; Plasma ; Metallurgy ; Plasma processing ; Chemical engineering ; Electrode ; Chemistry ; Engineering ; Physics Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Anodic Oxide Films and Nanostructures
Authors: Jarno Linnera | Antti J. Karttunen
Source: Physical review. B./Physical review. B (article, 2019-10-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Lattice dynamical properties of antiferromagnetic MnO, CoO, and NiO, and the lattice thermal conductivity of NiO Lattice dynamical properties of antiferromagnetic rocksalt oxides are often interpreted using the cubic space group $Fm\overline{3}m$, although below N\'eel temperature their magnetic substructure possesses a lower symmetry. For example, in the case of NiO, a rhombohedral structural distortion lowers the symmetry to trigonal space group $R\overline{3}m$ below 525 K. We performed hybrid density functional theory calculations on the phonon dispersion relations of MnO, CoO, and NiO, and the lattice thermal conductivity of NiO using both $Fm\overline{3}m$ and $R\overline{3}m$ space groups. The calculated acoustic phonon frequencies of all oxides agree well with the available experimental data, while the optical modes of MnO and CoO show somewhat larger discrepancies. Our calculations show the phonon density of states to be very similar with both studied space groups. The experimental thermal conductivity of antiferromagnetic NiO is reproduced well below the N\'eel temperature by solving the linearized phonon Boltzmann transport equation. Condensed matter physics ; Antiferromagnetism ; Phonon ; Thermal conductivity ; Non-blocking I/O ; Materials science ; Lattice (music) ; Physics ; Thermodynamics ; Chemistry Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Physics of Superconductivity and Magnetism
Authors: Maëva Pichon | Damien Hazelard | Philippe Compain
Source: European Journal of Organic Chemistry (article, 2019-08-28)
Field: Chemistry — Organic Chemistry

Metal‐Free Deoxygenation of α‐Hydroxy Carbonyl Compounds and Beyond Efficient deoxygenation methods are needed now more than ever in the chemist's toolbox to convert biomass‐derived molecules such as carbohydrates into useful chemicals. Late‐stage deoxygenation of drug candidates constitutes also an interesting option to fine tune their drug‐like properties. Metal‐based processes, as exemplified by the Barton–McCombie reaction, have long dominated the field. The development of metal‐free alcohol deoxygenation reactions represents however a challenge that has to be tackled to circumvent drawbacks associated with metal‐based reagents including cost and toxicity. Deoxygenation of alcohols may be assisted by the presence in α‐position of an electron‐withdrawing group. This review provides an overview of metal‐free methods that have been developed in the past decades for the direct, one‐step deoxygenation of α‐hydroxyl carbonyl compounds. Deoxygenation ; Chemistry ; Reagent ; Organic chemistry ; Metal ; Combinatorial chemistry ; Catalysis Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Idan Levy | Eyal Merary Wormser | Maxim Varenik | Matat Buzaglo | Roey Nadiv | Oren Regev
Source: Beilstein Journal of Nanotechnology (article, 2019-01-08)
Field: Materials Science — Materials Chemistry

Graphene–graphite hybrid epoxy composites with controllable workability for thermal management The substantial heat generation in highly dense electronic devices requires the use of materials tailored to facilitate efficient thermal management. The design of such materials may be based on the loading of thermally conductive fillers into the polymer matrix applied - as a thermal interface material - on the interface between two surfaces to reduce contact resistance. On the one hand, these additives enhance the thermal conductivity of the composite, but on the other hand, they increase the viscosity of the composite and hence impair its workability. This in turn could negatively affect the device-matrix interface. To address this problem, we suggest a tunable composite material comprising a combination of two different carbon-based fillers, graphene nanoplatelets (GNPs) and graphite. By adjusting the GNP:graphite concentration ratio and the total concentration of the fillers, we were able to fine tune the thermal conductivity and the workability of the hybrid polymer composite. To facilitate the optimal design of materials for thermal management, we constructed a 'concentration-thermal conductivity-viscosity phase diagram'. This hybrid approach thus offers solutions for thermal management applications, providing both finely tuned composite thermal properties and workability. We demonstrate the utility of this approach by fabricating a thermal interface material with tunable workability and testing it in a model electronic device. Materials science ; Thermal conductivity ; Graphite ; Composite material ; Graphene ; Composite number ; Thermal grease ; Epoxy ; Thermal ; Interfacial thermal resistance ; Viscosity ; Carbon black ; Thermal resistance ; Nanotechnology Thermal properties of materials ; Graphene research and applications ; Heat Transfer and Optimization
Authors: Prashant Chauhan | Heyu Chen | Shrestha Roy Goswami | Ning Yan
Source: Industrial Crops and Products (article, 2019-06-11)
Field: Materials Science — Polymers and Plastics

Improved mechanical properties of flexible bio-based polymeric materials derived from epoxy mono/di-abietic acid and soyabean oil Abietic acid ; Biomaterial ; Epoxy ; Chemistry ; Rosin ; Glycidol ; Organic chemistry ; Chemical engineering ; Resin acid ; Catalysis Polymer composites and self-healing ; Lignin and Wood Chemistry ; Flame retardant materials and properties
Authors: Jaleesa Bresseleers | Mahsa Bagheri | Gert Storm | Josbert M. Metselaar | Wim E. Hennink | Silvie A. Meeuwissen | Jan C. M. van Hest
Source: Organic Process Research & Development (review, 2019-10-29)
Field: Materials Science — Biomaterials

Scale-Up of the Manufacturing Process To Produce Docetaxel-Loaded mPEG-<i>b</i>-p(HPMA-Bz) Block Copolymer Micelles for Pharmaceutical Applications An efficient, scalable, and good manufacturing practice (GMP) compatible process was developed for the production of docetaxel-loaded poly(ethylene glycol)-<i>b</i>-poly(<i>N</i>-2-benzoyloxypropyl methacrylamide) (mPEG-<i>b</i>-p(HPMA-Bz)) micelles. First, the synthesis of the mPEG-<i>b-</i>p(HPMA-Bz) block copolymer was optimized through step-by-step investigation of the batch synthesis procedures. This resulted in the production of 1 kg of mPEG-<i>b-</i>p(HPMA-Bz) block copolymer with a 5 kDa PEG block and an overall molecular weight of 22.5 kDa. Second, the reproducibility and scalability of micelle formation was investigated for both batch and continuous flow setups by assessing critical process parameters. This resulted in the development of a new and highly efficient continuous flow process, which led to the production of 100 mL of unloaded micelles with a size of 55 nm. Finally, the loading of the micelles with the anticancer drug docetaxel was successfully fine-tuned to obtain precise control on the loaded micelle characteristics. As a result, 100 mL of docetaxel-loaded micelles (20 mg/mL polymer and 5 mg/mL docetaxel in the feed) with a size of 55 nm, an encapsulation efficiency of 65%, a loading capacity of 14%, and stable for at least 2 months in water at room temperature were produced with the newly developed continuous flow process. In conclusion, this study paves the way for efficient and robust large-scale production of docetaxel-loaded micelles with high encapsulation efficiencies and stability, which is crucial for their applicability as a clinically relevant drug delivery platform. Micelle ; Docetaxel ; Copolymer ; Ethylene glycol ; Materials science ; Chemical engineering ; Chemistry ; Chromatography ; Polymer ; Organic chemistry ; Aqueous solution Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization ; Advanced Drug Delivery Systems
Authors: Bin Zheng | Guillaume Maurin
Source: Angewandte Chemie (article, 2019-07-15)
Field: Chemistry — Inorganic Chemistry

Mechanical Control of the Kinetic Propylene/Propane Separation by Zeolitic Imidazolate Framework‐8 Abstract One intriguing feature of many porous MOFs is their stimulus‐induced flexibility, which makes them unique compared to standard adsorbents. Here we propose an innovative concept to achieve an efficient kinetic separation of species with similar properties by the mechanical fine‐tuning of the pore architecture of the flexible zeolitic imidazolate framework ZIF‐8. This unprecedented approach was applied to one of the most challenging societally relevant separations: the separation of propylene and propane, which is of vital importance in the petrochemical industry. It was demonstrated that the application of an external pressure creates a gradual enhancement in the propylene/propane diffusion selectivity to more than one order of magnitude at 1 GPa pressure. A detailed analysis of the molecular simulations was further able to unravel the origin of this unusual behavior at the atomistic level. Propane ; Zeolitic imidazolate framework ; Imidazolate ; Materials science ; Petrochemical ; Porosity ; Selectivity ; Chemical engineering ; Diffusion ; Kinetic energy ; Adsorption ; Metal-organic framework ; Nanotechnology ; Chemistry ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Catalysis ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Magnetism in coordination complexes
Authors: Yu‐Ching Kuo | Souvik Pal | Fangyu Li | Chia‐Her Lin
Source: Chemistry - An Asian Journal (article, 2019-07-22)
Field: Chemistry — Analytical Chemistry

Polystyrene‐Supported Core–Shell Beads with Aluminium MOF Coating for Extraction of Organic Pollutants Aluminium-based metal-organic framework (MOF) coatings on polystyrene bead surfaces were easily synthesized by reacting an intermediate metal hydroxide coating with an organic linker. Several different sizes of polystyrene beads were coated with aluminium metal hydroxide to construct Al@PS core-shell bead materials. The activated Al@PS core-shell beads were involved to make a homogenous MOF-based layer in the presence of the organic linker. By using different sizes of the PS support the size of MOFs on the PS composites could be fine-tuned under specific reaction conditions. MOF-coated core-shell bead materials (Al-1,4-NDC@PS and MIL-53(Al)@PS) were characterized using various analytical techniques. Al-1,4-NDC@PS and MIL-53(Al)@PS were evaluated for solid-phase microextraction (SPME) of hydrophobic polycyclic aromatic hydrocarbons (PAHs) and hydrophilic non-steroidal anti-inflammatory drugs (NSAIDs), respectively. Al-1,4-NDC@PS-1000 displayed high extraction recoveries ranging from 79.2 % to 99.8 % in the SPME of PAHs. Meanwhile, MIL-53(Al)@PS-1000 showed 85.9-99.0 % extraction recoveries in the SPME of NSAIDs. These results show that the proposed approach holds potential to extract organic analytes on an industrial scale. Polystyrene ; Coating ; Aluminium ; Extraction (chemistry) ; Pollutant ; Core (optical fiber) ; Materials science ; Shell (structure) ; Microsphere ; Chemical engineering ; Composite material ; Chemistry ; Chromatography ; Polymer ; Organic chemistry Analytical chemistry methods development ; Toxic Organic Pollutants Impact ; Adsorption and biosorption for pollutant removal
Authors: Chunna Yan | Qian Liu | Lin Xu | Li‐Ping Bai | Liping Wang | Guang Li
Source: Polymers (article, 2019-04-02)
Field: Chemistry — Organic Chemistry

Photoinduced Metal-Free Surface Initiated ATRP from Hollow Spheres Surface Well-defined amphiphilic diblock copolymer poly (methyl methacrylate)-<i>b</i>-poly (N-isopropylacrylamide) grafted hollow spheres (HS-<i>g</i>-PMMA-<i>b</i>-PNIPAM) hybrid materials were synthesized via metal-free surface-initiated atom transfer radical polymerization (SI-ATRP). The ATRP initiators α-Bromoisobutyryl bromide (BIBB) were attached onto hollow sphere surfaces through esterification of acyl bromide groups and hydroxyl groups. The synthetic ATRP initiators (HS-Br) were further used for the metal-free SI-ATRP of methyl methacrylate (MMA) and N-isopropyl acrylamide (NIPAM) using 10-phenylphenothiazine (PTH) as the photocatalyst. The molecular weight of the polymers, structure, morphology, and thermal stability of the hybrid materials were characterized via gel permeation chromatography (GPC), X-ray photoelectron spectroscopy (XPS), ¹H-nuclear magnetic resonance spectroscopy (¹H NMR), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR), and thermogravimetric analysis (TGA), respectively. The results indicated that the ATRP initiator had been immobilized onto HS surfaces successfully followed by metal-free SI-ATRP of MMA and NIPAM, the Br atom had located at the end of the main PMMA polymer chain, and the polymerization process possessed the characteristic of controlled/"living" polymerization. The thermal stability of the hybrid materials was increased significantly compared to the pure PMMA and PNIPAM. Atom-transfer radical-polymerization ; Polymer chemistry ; Materials science ; Thermal stability ; Polymerization ; Methyl methacrylate ; Methacrylate ; Polymer ; Fourier transform infrared spectroscopy ; Thermogravimetric analysis ; Copolymer ; Gel permeation chromatography ; Radical polymerization ; Chemical engineering ; Chemistry ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Photopolymerization techniques and applications
Authors: Hussein S. Mohamed | Sayed A. Ahmed
Source: Journal of Chemical Reviews (article, 2019-07-01)
Field: Chemistry — Organic Chemistry

Reviewing of Synthesis and Computational Studies of Pyrazolo Pyrimidine Derivatives In this review we synthesized and conducted a computational studies on Pyrazolo pyrimidine’s derivatives that were carried out through density functional theory level utilizing HF/6−311+G**and B3LYP/6−311+G**. Charge transfer occured through molecule was shown by the calculation of HOMO and LUMO energies. The electric dipole moment values (l) of the molecule were counted calculations of DFT. Some geometrical and structural parameters such as total energies (E), relative energies (DE), (bond length in Å, angles in degree), energy gap, relative Gibbs free energy, dipole moment, and molecular electrostatic potentials (MEP) were studied. Dipole ; Pyrimidine ; Computational chemistry ; Moment (physics) ; Density functional theory ; Molecule ; HOMO/LUMO ; Bond length ; Charge (physics) ; Molecular geometry ; Electric dipole moment ; Chemistry ; Gibbs free energy ; Molecular physics ; Atomic physics ; Physics ; Thermodynamics ; Stereochemistry ; Quantum mechanics ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Chemistry and Chemical Engineering ; Synthesis and biological activity
Authors: Д. В. Семенова | Yuliya E. Silina
Source: Nanomaterials (review, 2019-11-23)
Field: Chemistry — Spectroscopy

The Role of Nanoanalytics in the Development of Organic-Inorganic Nanohybrids—Seeing Nanomaterials as They Are The functional properties of organic-inorganic (O-I) hybrids can be easily tuned by combining system components and parameters, making this class of novel nanomaterials a crucial element in various application fields. Unfortunately, the manufacturing of organic-inorganic nanohybrids still suffers from mechanical instability and insufficient synthesis reproducibility. The control of the composition and structure of nanosurfaces themselves is a specific analytical challenge and plays an important role in the future reproducibility of hybrid nanomaterials surface properties and response. Therefore, appropriate and sufficient analytical methodologies and technical guidance for control of their synthesis, characterization and standardization of the final product quality at the nanoscale level should be established. In this review, we summarize and compare the analytical merit of the modern analytical methods, viz. Fourier transform infrared spectroscopy (FTIR), RAMAN spectroscopy, surface plasmon resonance (SPR) and several mass spectrometry (MS)-based techniques, that is, inductively coupled plasma mass spectrometry (ICP-MS), single particle ICP-MS (sp-ICP-MS), laser ablation coupled ICP-MS (LA-ICP-MS), time-of-flight secondary ion mass spectrometry (TOF-SIMS), liquid chromatography mass spectrometry (LC-MS) utilized for characterization of O-I nanohybrids. Special attention is given to laser desorption ionization mass spectrometry (LDI-MS) as a reliable nanoanalytical platform for characterization of O-I hybrid nanomaterials, their quality, design verification and validation. Mass spectrometry ; Nanomaterials ; Inductively coupled plasma mass spectrometry ; Characterization (materials science) ; Materials science ; Laser ablation ; Nanotechnology ; Analytical Chemistry (journal) ; Chemistry ; Laser ; Chromatography ; Physics Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Analytical Chemistry and Sensors
Authors: Nur Afifah Zubair | Ebrahim Abouzari‐Lotf | Mohamed Mahmoud Nasef | E.C. Abdullah
Source: E3S Web of Conferences (article, 2019-01-01)
Field: Chemistry — Spectroscopy

Aerogel-based materials for adsorbent applications in material domains Aerogels are considered to be promising materials in various applications due to their exclusive properties. Over the last decades, the potential of organic, inorganic, or hybrid aerogels has been practically exploited in different fields of use. Some aerogel compositions have been patented recently but their application in the area of adsorption remains limited. This review intends to discuss the potential of aerogels as adsorbents, which is summarised from the more recent progressive research and their capabilities. Furthermore, the potential of aerogels as viable absorbents for environmental remediation is also discussed. After a short introduction covering the aerogel properties, preparation procedures, and their possible classification options, the review is structured based on their possible use as adsorbents. Aerogel ; Adsorption ; Nanotechnology ; Materials science ; Environmental remediation ; Process engineering ; Chemistry ; Engineering ; Organic chemistry ; Contamination Aerogels and thermal insulation
Authors: Bhawan Singh | Dalmo Mandelli | Paolo P. Pescarmona
Source: ChemCatChem (article, 2019-09-13)
Field: Materials Science — Materials Chemistry

Efficient and Selective Oxidation of Aromatic Amines to Azoxy Derivatives over Aluminium and Gallium Oxide Catalysts with Nanorod Morphology Abstract Aluminium oxide and gallium oxide nanorods were identified as highly efficient heterogeneous catalysts for the selective oxidation of aromatic amines to azoxy compounds using hydrogen peroxide as environmentally friendly oxidant. This is the first report of the selective oxidation of aromatic amines to their azoxy derivatives without using transition metal catalysts. Among the tested transition‐metal‐free oxides, gallium oxide nanorods with small dimensions (9–52 nm length and 3–5 nm width) and fully accessible, high surface area (225 m 2 g −1 ) displayed the best catalytic performance in terms of substrate versatility, activity and azoxybenzene selectivity. Furthermore, the catalyst loading, hydrogen peroxide type (aqueous or anhydrous), and the amount of solvent were tuned to optimise the catalytic performance, which allowed reaching almost full selectivity (98 %) towards azoxybenzene at high aniline conversion (94 %). Reusability tests showed that the gallium oxide nanorod catalyst can be recycled in consecutive runs with complete retention of the original activity and selectivity. Catalysis ; Hydrogen peroxide ; Nanorod ; Selectivity ; Inorganic chemistry ; Chemistry ; Oxide ; Gallium ; Aniline ; Materials science ; Organic chemistry ; Nanotechnology Catalytic Processes in Materials Science ; Chemical Synthesis and Reactions ; Mesoporous Materials and Catalysis