jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Deborah Quaglio | Francesca Polli | Cristina Del Plato | Gabriele Cianfoni | Carola Tortora | Franco Mazzei | Bruno Botta | Andrea Calcaterra | Francesca Ghirga
Source: Supramolecular chemistry (article, 2021-07-03)
Field: Chemistry — Organic Chemistry

Calixarene: a versatile scaffold for the development of highly sensitive biosensors Calix[n]arenes, as the ‘third-generation’ host molecules, are cyclic oligomer, featuring a unique three-dimensional structure with a hydrophobic cavity, allowing the interaction with many size-matched guest molecules, and a surface which can be functionalised at both the upper and lower rims with several functional groups to tailor the recognition properties towards a specific class of analytes for various applications. In the last two decades, due to their configuration, unique molecule recognition function and aggregation properties, calixarenes and their derivatives have attracted considerable attention as a new versatile scaffold for highly sensitive detection and site-oriented immobilisation in biosensor development. In this review, the development of sensors featuring calixarene-based transducers tuned for binding many analytes, ranging from simple (i.e., amino acids and neurotransmitters) to complex (i.e., enzymes and antibodies) organic molecules, was described. The rational design, the synthetic strategies fine-tuned to prepare these complex structures and their grafting in surface modification were included. Calixarene ; Chemistry ; Biosensor ; Combinatorial chemistry ; Molecular recognition ; Analyte ; Surface modification ; Molecule ; Nanotechnology ; Rational design ; Small molecule ; Scaffold ; Oligomer ; Organic chemistry ; Materials science ; Chromatography ; Computer science Supramolecular Chemistry and Complexes ; Advanced biosensing and bioanalysis techniques ; Molecular Sensors and Ion Detection
Authors: Mohammadhassan Foroughbakhshfasaei | Máté Dobó | Francisc Boda | Zoltán‐István Szabó | Gergő Tóth
Source: Molecules (article, 2021-12-24)
Field: Chemistry — Spectroscopy

Comparative Chiral Separation of Thalidomide Class of Drugs Using Polysaccharide-Type Stationary Phases with Emphasis on Elution Order and Hysteresis in Polar Organic Mode The enantioseparation of four phthalimide derivatives (thalidomide, pomalidomide, lenalidomide and apremilast) was investigated on five different polysaccharide-type stationary phases (Chiralpak AD, Chiralpak AS, Lux Amylose-2, Chiralcel OD and Chiralcel OJ-H) using neat methanol (MeOH), ethanol (EtOH), 1-propanol (PROP), 2-propanol (IPA) and acetonitrile (ACN) as polar organic mobile phases and also in combination. Along with the separation capacity of the applied systems, our study also focuses on the elution sequences, the effect of mobile phase mixtures and the hysteresis of retention and selectivity. Although on several cases extremely high resolutions (<i>R</i><sub>s</sub> > 10) were observed for certain compounds, among the tested conditions only Chiralcel OJ-H column with MeOH was successful for baseline-separation of all investigated drugs. Chiral selector- and mobile-phase-dependent reversals of elution order were observed. Reversal of elution order and hysteresis of retention and enantioselectivity were further investigated using different eluent mixtures on Chiralpak AD, Chiralcel OD and Lux Amylose-2 column. In an IPA/MeOH mixture, enantiomer elution-order reversal was observed depending on the eluent composition. Furthermore, in eluent mixtures, enantioselectivity depends on the direction from which the composition of the eluent is approached, regardless of the eluent pair used on amylose-based columns. Using a mixture of polar alcohols not only the selectivities but the enantiomer elution order can also be fine-tuned on Chiralpak AD column, which opens up the possibility of a new type of chiral screening strategy. Chemistry ; Elution ; Column chromatography ; Chromatography ; Enantiomer ; Organic chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Chromatography in Natural Products
Authors: Alfred J. H. Jones | Ryan Muzzio | Sahar Pakdel | Deepnarayan Biswas | Davide Curcio | Nicola Lanatà | Philip Hofmann | Kathleen M. McCreary | Berend T. Jonker | Kenji Watanabe | Takashi Taniguchi | Simranjeet Singh | Roland J. Koch | Chris Jozwiak | Eli Rotenberg | Aaron Bostwick | Jill A. Miwa | Jyoti Katoch | Søren Ulstrup
Source: 2D Materials (article, 2021-12-07)
Field: Materials Science — Materials Chemistry

Visualizing band structure hybridization and superlattice effects in twisted MoS <sub>2</sub> /WS <sub>2</sub> heterobilayers Abstract A mismatch of atomic registries between single-layer transition metal dichalcogenides (TMDs) in a two-dimensional (2D) van der Waals heterostructure produces a moiré superlattice with a periodic potential, which can be fine-tuned by introducing a twist angle between the materials. This approach is promising both for controlling the interactions between the TMDs and for engineering their electronic band structures, yet direct observation of the changes to the electronic structure introduced with varying twist angle has so far been missing. Here, we probe heterobilayers comprised of single-layer MoS 2 and WS 2 with twist angles ranging from 2 ∘ to 20 ∘ and determine the twist angle-dependent evolution of the electronic band structure using micro-focused angle-resolved photoemission spectroscopy. We find strong interlayer hybridization between MoS 2 and WS 2 electronic states at the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mover> <mml:mi mathvariant="normal">Γ</mml:mi> <mml:mo>ˉ</mml:mo> </mml:mover> </mml:math> -point of the Brillouin zone, leading to a shift of the valence band maximum in the heterostructure. Replicas of the hybridized states are observed at the center of twist angle-dependent moiré mini Brillouin zones. We confirm that these replica features arise from the inherent moiré potential by comparing our experimental observations with density functional theory calculations of the superlattice dispersion. Our direct visualization of these features underscores the potential of using twisted heterobilayer semiconductors to engineer hybrid electronic states and superlattices that alter the electronic and optical properties of 2D heterostructures for a wide range of twist angles. Superlattice ; Materials science ; Optoelectronics ; Crystallography ; Chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Chalcogenide Semiconductor Thin Films
Authors: Márcia Andrade | Andrew J. Parnell | Gabriel Bernardo | Adélio Mendes
Source: Microporous and Mesoporous Materials (article, 2021-04-05)
Field: Chemistry — Inorganic Chemistry

Propane selective carbon adsorbents from phenolic resin precursor Propane ; Adsorption ; Molecular sieve ; Phosphoric acid ; Small-angle X-ray scattering ; Carbonization ; Carbon fibers ; Materials science ; Selective adsorption ; Chemical engineering ; Mesoporous material ; Selectivity ; Chemistry ; Organic chemistry ; Catalysis ; Composite material ; Composite number ; Scattering Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Bernhard Birenheide | Felix Krämer | Lea Bayer | Paul Mehlmann | Fabian Dielmann | Frank Breher
Source: Chemistry - A European Journal (article, 2021-08-30)
Field: Chemistry — Organic Chemistry

Multistimuli‐Responsive [3]Dioxaphosphaferrocenophanes with Orthogonal Switches Novel multistimuli-responsive phosphine ligands comprising a redox-active [3]dioxaphosphaferrocenophane backbone and a P-bound imidazolin-2-ylidenamino entity that allows switching by protonation are reported. Investigation of the corresponding metal complexes and their redox behaviour are reported and show the sensitivity of the system towards protonation and metal coordination. The experimental findings are supported by DFT calculations. Protonation and oxidation events are applied in Rh-catalysed hydrosilylations and demonstrate a remarkable influence on reactivity and/or selectivity. Computer science Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Xiran Shen | Yunlong Ma | Shichang Luo | Rao Tao | Dan An | Xinlei Wei | Yinghua Jin | Li Qiu | Wei Zhang
Source: Materials Advances (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Malleable and recyclable imide–imine hybrid thermosets: influence of imide structure on material property Novel hybrid material poly(imide-imine) has been prepared, which exhibits self-healing behavior and recyclability enabled by the dynamic imine bonds while retaining the tunable and excellent mechanical and thermal properties of polyimide. Imide ; Imine ; Polyimide ; Materials science ; Thermosetting polymer ; Composite material ; Polymer chemistry ; Organic chemistry ; Chemistry ; Catalysis Synthesis and properties of polymers ; Polymer composites and self-healing ; Epoxy Resin Curing Processes
Authors: J. Wollenhaupt | T. Barthel | G.M.A. Lima | A. Metz | Dirk Wallacher | E. Jagudin | Franziska U. Huschmann | Thomas Hauß | C. Feiler | Martin Gerlach | Michael Hellmig | Ronald Förster | Michael Steffien | A. Heine | G. Klebe | U. Müeller | M.S. Weiss
Source: Journal of Visualized Experiments (article, 2021-03-03)
Field: Materials Science — Materials Chemistry

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin Fragment screening is a technique that helps to identify promising starting points for ligand design. Given that crystals of the target protein are available and display reproducibly high-resolution X-ray diffraction properties, crystallography is among the most preferred methods for fragment screening because of its sensitivity. Additionally, it is the only method providing detailed 3D information of the binding mode of the fragment, which is vital for subsequent rational compound evolution. The routine use of the method depends on the availability of suitable fragment libraries, dedicated means to handle large numbers of samples, state-of-the-art synchrotron beamlines for fast diffraction measurements and largely automated solutions for the analysis of the results. Here, the complete practical workflow and the included tools on how to conduct crystallographic fragment screening (CFS) at the Helmholtz-Zentrum Berlin (HZB) are presented. Preceding this workflow, crystal soaking conditions as well as data collection strategies are optimized for reproducible crystallographic experiments. Then, typically in a one to two-day procedure, a 96-membered CFS-focused library provided as dried ready-to-use plates is employed to soak 192 crystals, which are then flash-cooled individually. The final diffraction experiments can be performed within one day at the robot-mounting supported beamlines BL14.1 and BL14.2 at the BESSY II electron storage ring operated by the HZB in Berlin-Adlershof (Germany). Processing of the crystallographic data, refinement of the protein structures, and hit identification is fast and largely automated using specialized software pipelines on dedicated servers, requiring little user input. Using the CFS workflow at the HZB enables routine screening experiments. It increases the chances for successful identification of fragment hits as starting points to develop more potent binders, useful for pharmacological or biochemical applications. Fragment (logic) ; Workflow ; Computer science ; Powder diffraction ; Synchrotron ; Crystallography ; Diffraction ; Algorithm ; Physics ; Chemistry ; Optics ; Database Enzyme Structure and Function ; Protein Structure and Dynamics ; Biochemical and Molecular Research
Authors: Jian Gao | Ziming Li | Ziqi Deng | Meihua Liu | Wei Wei | Chunbai Zheng | Yifan Zhang | Shusen Chen | Pengyang Deng
Source: Nanomaterials (article, 2021-09-24)
Field: Chemistry — Inorganic Chemistry

Rapid Removal of Mercury from Water by Novel MOF/PP Hybrid Membrane Mercury is one of the most toxic heavy metals that can cause terrible disease for human beings. Among different absorption materials, MOF (metal-organic framework) materials show potential as very attractive materials for the rapid removal of mercury. However, the instability and difficulty for regeneration of MOF crystals limit their applications. Here, a continuous sulfur-modified MOF (UiO-66-NHC(S)NHMe) layer was synthesized in situ on polymeric membranes (PP non-woven fabrics) by post-synthetic modification and used for rapid mercury removal. The MOF-based membrane (US-N) showed high selectivity for mercury in different aqueous systems, which is better than sulfur-modified MOF powders. A thinner MOF layer on US-N showed a much better mercury ion removal performance. US-N with a 59.3 nm MOF layer could remove more than 85% of mercury in 20 min from an aqueous solution. In addition, the US-N can simply regenerate several times for mercury removal and maintain the initial performance (removal ratio > 98%), exhibiting excellent durability and stability. This work promotes the application of MOF materials in the rapid removal of hazardous heavy metal ions from practical environments. Mercury (programming language) ; Aqueous solution ; Metal-organic framework ; Membrane ; Chemical engineering ; Materials science ; Sulfur ; Metal ions in aqueous solution ; Chemistry ; Metal ; Adsorption ; Organic chemistry ; Metallurgy ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Mercury impact and mitigation studies ; Gas Sensing Nanomaterials and Sensors
Authors: Liliana J. Gomes | Tiago Moreira | Laura Rodrı́guez | Artur J. Moro
Source: Dyes and Pigments (article, 2021-10-07)
Field: Chemistry — Spectroscopy

Chalcone-based fluorescent chemosensors as new tools for detecting Cu2+ ions Chalcone ; Fluorescence ; Ion ; Chemistry ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Optics ; Physics Molecular Sensors and Ion Detection ; Electrochemical sensors and biosensors ; Luminescence and Fluorescent Materials
Authors: Riinu Härmas | Rasmus Palm | Heisi Kurig | Laura Puusepp | Torben Pfaff | Tavo Romann | Jaan Aruväli | Indrek Tallo | Thomas Thomberg | Alar Jänes | Enn Lust
Source: C – Journal of Carbon Research (article, 2021-03-20)
Field: Materials Science — Materials Chemistry

Carbide-Derived Carbons: WAXS and Raman Spectra for Detailed Structural Analysis Quick characterization methods to determine the structure of carbon materials are sought after for a wide array of technical applications. In this study we present the combined analysis of the structure of carbide-derived carbons (CDCs) with Raman spectroscopy and wide-angle X-ray scattering (WAXS) methods. We present the optimal deconvolution method to be used for the detailed analysis of Raman spectroscopy data of CDCs and comparison to corresponding WAXS results is made. For a broad set of CDCs both WAXS and Raman spectroscopy data showed that the average graphene layer extent increases with synthesis temperature of CDC, while the coherent domain lengths obtained from Raman spectroscopy higher by an average of 4.4 nm. In addition, the presence of correlations between the parameters (D-band width and the parameter A∑D/A∑G) from Raman spectroscopy and the synthesis temperature are established. Based on the WAXS and Raman spectra data analysis the strong influence of the precursor carbide structure on the graphitization pathway is shown. Raman spectroscopy ; Materials science ; Graphene ; Spectroscopy ; Raman scattering ; Carbide ; Deconvolution ; Analytical Chemistry (journal) ; Characterization (materials science) ; Carbon fibers ; Nanotechnology ; Chemistry ; Optics ; Physics ; Composite material ; Composite number ; Organic chemistry Diamond and Carbon-based Materials Research ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Tony Thomas | Cheng Zhang | Kristal M. Feliciano Ruiz | Carolina I. Ramos-Pagan | Dariana M. Ramos Negron | Benjamin Boesl | Arvind Agarwal
Source: Advanced Engineering Materials (article, 2021-04-13)
Field: Materials Science — Materials Chemistry

Engineering Graphene‐Ceramic 3D Composite Foams by Freeze Drying A 3D graphene foam produced by the chemical vapor deposition (CVD) technique is recognized as an effective nanofiller material, as it does not agglomerate in the matrix. Though CVD facilitates pristine graphene foam production, the method poses limitations in developing large‐scale 3D graphene composite foams as advanced engineering materials. Herein, a freeze‐drying (FD) process is used to produce a composite 3D foam, which is a mixture of graphene nanoplatelet (GNP) and a low‐temperature co‐fired ceramic (LTCC). The freeze‐dried GNP‐LTCC reticulated 3D composite foam has an average pore size ranging from 70 to 100 μm. Pore size is varied by regulating the heat transfer rate during the freezing process using a thermally conductive aluminum (Al) mold and a thermally insulating acrylonitrile butadiene styrene (ABS) mold. Computational thermal modeling is used to visualize the heat transfer and its effect on foam pore size. Subsequently, a freeze‐dried GNP‐LTCC composite foam is embedded into the LTCC matrix to form a hierarchical assembly by a spark plasma technique without compromising the 3D structure of the FD foam. This study established that a simple, eco‐friendly, and scalable processing methodology can produce advanced graphene‐based 3D composite foams as the future tailorable nanofillers for designing multimatrix materials. Materials science ; Composite number ; Graphene ; Composite material ; Graphene foam ; Ceramic ; Acrylonitrile butadiene styrene ; Agglomerate ; Ceramic matrix composite ; Nanotechnology ; Graphene oxide paper Graphene research and applications ; Additive Manufacturing and 3D Printing Technologies ; Aerogels and thermal insulation
Authors: Maziar Fayaz‐Torshizi | Erich A. Müller
Source: Molecular Systems Design & Engineering (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field A methodology is outlined to parametrize coarse grained molecular models for the molecular dynamics simulation of liquid crystals. Molecular dynamics ; Field (mathematics) ; Force field (fiction) ; Dynamics (music) ; Physics ; Computer science ; Mathematics ; Artificial intelligence Liquid Crystal Research Advancements ; Surfactants and Colloidal Systems ; Material Dynamics and Properties
Authors: Shikha Singh | Mitul Kumar Patel | Shiyu Geng | Anita Teleman | Natalia Herrera | Daniel Schwendemann | Ma Lluïsa Maspoch Rulduà | Kristiina Oksman
Source: Nanomaterials (article, 2021-12-06)
Field: Materials Science — Biomaterials

Orientation of Polylactic Acid–Chitin Nanocomposite Films via Combined Calendering and Uniaxial Drawing: Effect on Structure, Mechanical, and Thermal Properties The orientation of polymer composites is one way to increase the mechanical properties of the material in a desired direction. In this study, the aim was to orient chitin nanocrystal (ChNC)-reinforced poly(lactic acid) (PLA) nanocomposites by combining two techniques: calendering and solid-state drawing. The effect of orientation on thermal properties, crystallinity, degree of orientation, mechanical properties and microstructure was studied. The orientation affected the thermal and structural behavior of the nanocomposites. The degree of crystallinity increased from 8% for the isotropic compression-molded films to 53% for the nanocomposites drawn with the highest draw ratio. The wide-angle X-ray scattering results confirmed an orientation factor of 0.9 for the solid-state drawn nanocomposites. The mechanical properties of the oriented nanocomposite films were significantly improved by the orientation, and the pre-orientation achieved by film calendering showed very positive effects on solid-state drawn nanocomposites: The highest mechanical properties were achieved for pre-oriented nanocomposites. The stiffness increased from 2.3 to 4 GPa, the strength from 37 to 170 MPa, the elongation at break from 3 to 75%, and the work of fracture from 1 to 96 MJ/m3. This study demonstrates that the pre-orientation has positive effect on the orientation of the nanocomposites structure and that it is an extremely efficient means to produce films with high strength and toughness. Materials science ; Nanocomposite ; Composite material ; Crystallinity ; Calendering ; Microstructure ; Toughness ; Ultimate tensile strength biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging
Authors: Andrea Giacomo Marrani | Alessandro Motta | Francesco Amato | Ricardo Schrebler | R. Zanoni | Enrique A. Dalchiele
Source: Nanomaterials (article, 2021-12-23)
Field: Materials Science — Materials Chemistry

Effect of Electrolytic Medium on the Electrochemical Reduction of Graphene Oxide on Si(111) as Probed by XPS The wafer-scale integration of graphene is of great importance in view of its numerous applications proposed or underway. A good graphene-silicon interface requires the fine control of several parameters and may turn into a high-cost material, suitable for the most advanced applications. Procedures that can be of great use for a wide range of applications are already available, but others are to be found, in order to modulate the offer of different types of materials, at different levels of sophistication and use. We have been exploring different electrochemical approaches over the last 5 years, starting from graphene oxide and resulting in graphene deposited on silicon-oriented surfaces, with the aim of understanding the reactions leading to the re-establishment of the graphene network. Here, we report how a proper choice of both the chemical environment and electrochemical conditions can lead to a more controlled and tunable graphene-Si(111) interface. This can also lead to a deeper understanding of the electrochemical reactions involved in the evolution of graphene oxide to graphene under electrochemical reduction. Results from XPS, the most suitable tool to follow the presence and fate of functional groups at the graphene surface, are reported, together with electrochemical and Raman findings. Graphene ; X-ray photoelectron spectroscopy ; Oxide ; Electrochemistry ; Materials science ; Electrolyte ; Reduction (mathematics) ; Graphene oxide paper ; Chemical engineering ; Nanotechnology ; Inorganic chemistry ; Metallurgy ; Electrode ; Chemistry ; Physical chemistry ; Engineering Graphene research and applications ; Advancements in Battery Materials ; Advanced biosensing and bioanalysis techniques