jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alyssa Miller | Sean Chia | Zenon Toprakcioglu | Tuuli A. Hakala | R. Schmid | Yaduo Feng | Tadas Kartanas | Ayaka Kamada | Michele Vendruscolo | Francesco Simone Ruggeri | Tuomas P. J. Knowles
Source: Science Advances (article, 2023-01-13)
Field: Materials Science — Surfaces, Coatings and Films

Enhanced surface nanoanalytics of transient biomolecular processes Fundamental knowledge of the physical and chemical properties of biomolecules is key to understanding molecular processes in health and disease. Bulk and single-molecule analytical methods provide rich information about biomolecules but often require high concentrations and sample preparation away from physiologically relevant conditions. Here, we present the development and application of a lab-on-a-chip spray approach that combines rapid sample preparation, mixing, and deposition to integrate with a range of nanoanalytical methods in chemistry and biology, providing enhanced spectroscopic sensitivity and single-molecule spatial resolution. We demonstrate that this method enables multidimensional study of heterogeneous biomolecular systems over multiple length scales by nanoscopy and vibrational spectroscopy. We then illustrate the capabilities of this platform by capturing and analyzing the structural conformations of transient oligomeric species formed at the early stages of the self-assembly of α-synuclein, which are associated with the onset of Parkinson’s disease. Biomolecule ; Nanotechnology ; Mixing (physics) ; Biological system ; Materials science ; Chemical physics ; Chemistry ; Computer science ; Physics ; Biology Polymer Surface Interaction Studies ; Microfluidic and Capillary Electrophoresis Applications ; Advanced Fluorescence Microscopy Techniques
Authors: Juya Jeon | Kok Zhi Lee | Xiaolu Zhang | John Jaeger | Eugene Kim | Jingyao Li | Larisa Belaygorod | Batool Arif | Guy M. Genin | Marcus Foston | Mohamed A. Zayed | Fuzhong Zhang
Source: ACS Applied Materials & Interfaces (article, 2023-12-01)
Field: Materials Science — Biomaterials

Genetically Engineered Protein-Based Bioadhesives with Programmable Material Properties Silk-amyloid-mussel foot protein (SAM) hydrogels made from recombinant fusion proteins containing β-amyloid peptide, spider silk domain, and mussel foot protein (Mfp) are attractive bioadhesives as they display a unique combination of tunability, biocompatibility, bioabsorbability, strong cohesion, and underwater adhesion to a wide range of biological surfaces. To design tunable SAM hydrogels for tailored surgical repair applications, an understanding of the relationships between protein sequence and hydrogel properties is imperative. Here, we fabricated SAM hydrogels using fusion proteins of varying lengths of silk-amyloid repeats and Mfps to characterize their structure and properties. We found that increasing silk-amyloid repeats enhanced the hydrogel's β-sheet content (<i>r</i> = 0.74), leading to higher cohesive strength and toughness. Additionally, increasing the Mfp length beyond the half-length of the full Mfp sequence (1/2 Mfp) decreased the β-sheet content (<i>r</i> = -0.47), but increased hydrogel surface adhesion. Among different variants, the hydrogel made of 16xKLV-2Mfp displayed a high ultimate strength of 3.0 ± 0.3 MPa, an ultimate strain of 664 ± 119%, and an attractive underwater adhesivity of 416 ± 20 kPa to porcine skin. Collectively, the sequence-structure-property relationships learned from this study will be useful to guide the design of future protein adhesives with tunable characteristics for tailored surgical applications. Materials science ; Genetically engineered ; Nanotechnology ; Protein engineering ; Biomedical engineering ; Biochemistry ; Biology ; Medicine Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research
Authors: Roger Monreal‐Corona | Miquel Solà | Anna Pla‐Quintana | Albert Poater
Source: The Journal of Organic Chemistry (article, 2023-03-20)
Field: Chemistry — Organic Chemistry

Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism The stereoselective synthesis of cyclobutanes that possess an array of stereocenters in a contiguous fashion has attracted the wide interest of the synthetic community. Cyclobutanes can be generated from the contraction of pyrrolidines through the formation of 1,4-biradical intermediates. Little else is known about the reaction mechanism of this reaction. Here, we unveil the mechanism for this stereospecific synthesis of cyclobutanes by means of density functional theory (DFT) calculations. The rate-determining step of this transformation corresponds to the release of N<sub>2</sub> from the 1,1-diazene intermediate to form an open-shell singlet 1,4-biradical. The formation of the stereoretentive product is explained by the barrierless collapse of this open-shell singlet 1,4-biradical. The knowledge of the reaction mechanism is used to predict that the methodology could be amenable to the synthesis of [2]-ladderanes and bicyclic cyclobutanes. Cyclobutanes ; Chemistry ; Stereospecificity ; Reaction mechanism ; Singlet state ; Density functional theory ; Stereocenter ; Computational chemistry ; Cyclobutane ; SN1 reaction ; Stereochemistry ; Combinatorial chemistry ; Catalysis ; Organic chemistry ; Enantioselective synthesis ; Nucleophile ; Ring (chemistry) ; Excited state Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Catalysis and Oxidation Reactions
Authors: Vladimir Bystrov | Ekaterina Paramonova | Pavel Zelenovskii | Svitlana Kopyl | Hong Shen | Tie Lin | V. M. Fridkin
Source: Symmetry (article, 2023-02-14)
Field: Materials Science — Biomaterials

Photoelectronic Properties of Chiral Self-Assembled Diphenylalanine Nanotubes: A Computational Study Peptide nanotubes (PNT) of diphenylalanine (FF) have attracted considerable attention from researchers in the last decades. The chirality of FF monomers determines the kinetics of PNTs’ self-assembly and their morphology. The helical symmetry of PNTs causes significant intrinsic polarization and endows them with a unique combination of mechanical, electronic, and optical properties, as well as a strong piezoelectric effect useful for various applications. In this work, we used a combination of computer modeling and quantum chemical calculations to study the photoelectronic properties of FF PNTs of different chiralities. Using semiempirical methods implemented in the HyperChem and MOPAC packages, we calculated HOMO and LUMO energy levels and a band gap and their variations under the action of external and internal electric fields. We demonstrated that the photoelectronic properties of l- and d-FF PNTs are slightly different and may be related to the intrinsic electric field arising due to the internal polarization. The band gap of FF PNTs is within the ultraviolet range (400–250 nm) and can be tuned by an external electric field. These results open a way to create FF PNT-based solar-blind ultraviolet photodetectors and other electro-optic and electronic devices. Materials science ; Electric field ; Band gap ; Ultraviolet ; Polarization (electrochemistry) ; Chemical physics ; Nanotechnology ; Optoelectronics ; Physical chemistry ; Chemistry ; Physics Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Luminescence and Fluorescent Materials
Authors: Noufal Merukan Chola | Prayag Gajera | Harshal Kulkarni | Gaurav Kumar | Rahulbhai Parmar | Rajaram K. Nagarale | Govind Sethia
Source: ACS Omega (article, 2023-07-06)
Field: Materials Science — Materials Chemistry

Sorption of Carbon Dioxide and Nitrogen on Porous Hyper-Cross-Linked Aromatic Polymers: Effect of Textural Properties, Composition, and Electrostatic Interactions Porous hyper-cross-linked aromatic polymers are one of the emerging classes of porous organic polymers with the potential for industrial application. Four different porous polymeric materials have been prepared using different precursors (indole, pyrene, carbazole, and naphthalene), and the composition and textural properties were analyzed. The materials were characterized in detail using different physicochemical techniques like scanning electron microscopy, transmission electron microscopy, nitrogen adsorption at 77 K, Fourier transform infrared spectroscopy, X-ray diffraction, etc. The effect of textural properties and nitrogen species on carbon dioxide and nitrogen adsorption capacities and selectivity was studied and discussed. The carbon dioxide and nitrogen adsorption capacities were measured using a volumetric gas adsorption system. The adsorption data were fitted into different adsorption models, and the ideal absorbed solution theory was used to calculate adsorption selectivity. Among the studied samples, POP-4 shows the highest carbon dioxide and nitrogen adsorption capacities. While POP-1 shows maximum CO<sub>2</sub>/N<sub>2</sub> selectivity of 78.0 at 298 K and 1 bar pressure. It is observed that ultra-micropores, which are present in the prepared materials but not measured during conventional surface area measurement via nitrogen adsorption at 77 K, play a very important role in carbon dioxide adsorption capacity and determining the carbon dioxide selectivity over nitrogen. Surface nitrogen also increases the CO<sub>2</sub> selectivity in the dual mode by increasing carbon dioxide adsorption via the acid-base interaction as well as by decreasing nitrogen adsorption due to N-N repulsion. Adsorption ; Nitrogen ; Chemistry ; Sorption ; Carbon dioxide ; Polymer ; Chemical engineering ; Selectivity ; Inorganic chemistry ; Materials science ; Organic chemistry Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Md Anisur Rahman | Peter J. Beltramo
Source: Frontiers in Physics (article, 2023-10-17)
Field: Materials Science — Materials Chemistry

Rough colloids at fluid interfaces: from fundamental science to applications Colloidal particles pinned to fluid interfaces have applications ranging from Pickering emulsions and foams to the development of 2D materials via Langmuir-Blodgett deposition. While colloids come in virtually any size, shape, and chemistry, particle surface topography, or roughness, has recently found renewed interest as a design parameter for controlling interfacial pinning, capillary interactions, assembly, and mechanics of particulate monolayers. In this review, we highlight the fundamental science regarding rough colloidal particles at fluid interfaces and how manipulating roughness can be a tool for material design, rather than merely a characteristic needing to be dealt with. While existing work reveals the importance of roughness, the field is still rather nascent and therefore this review highlights both challenges and opportunities for future research. Nanotechnology ; Surface finish ; Colloid ; Surface roughness ; Materials science ; Deposition (geology) ; Colloidal particle ; Capillary action ; Particle (ecology) ; Monolayer ; Work (physics) ; Mechanics ; Chemical physics ; Chemical engineering ; Chemistry ; Mechanical engineering ; Composite material ; Physics ; Engineering ; Geology Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Surfactants and Colloidal Systems
Authors: Ioannis V. Yentekakis | Dimitrios Gournis | Michael A. Karakassides
Source: Catalysts (article, 2023-03-21)
Field: Materials Science — Materials Chemistry

Nanomaterials in Catalysis Applications The interconnected rapid development of nanomaterials science and advanced analysis and imaging techniques at the nano-level scale (some “operando”) fostered the parallel growth of heterogeneous catalysis and its evolution into “nano-catalysis” [...] Nanomaterials ; Nanotechnology ; Catalysis ; Materials science ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Machine Learning in Materials Science
Authors: S. Koley
Source: Computational Condensed Matter (article, 2023-01-02)
Field: Materials Science — Materials Chemistry

Theoretical study on spintronic and optical property prediction of doped magnetic Borophene Spintronics ; Borophene ; Doping ; Materials science ; Condensed matter physics ; Property (philosophy) ; Ferromagnetism ; Optoelectronics ; Nanotechnology ; Physics ; Philosophy 2D Materials and Applications ; Perovskite Materials and Applications ; Conducting polymers and applications
Authors: Jinliang Ma | Longlong Liu | Zihao Chen | Minghui Wang | Han Wu | Hongmiao Wang | Ding Yuan | Xin Ning
Source: Polymers (article, 2023-01-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interfacial Engineering of Leaf-like Bimetallic MOF-Based Co@NC Nanoarrays Coupled with Ultrathin CoFe-LDH Nanosheets for Rechargeable and Flexible Zn-Air Batteries Exploring high-efficiency, low-cost, and long-life bifunctional self-supporting electrocatalysts is of great significance for the practical application of advanced rechargeable Zn-air batteries (ZABs), especially flexible solid-state ZABs. Herein, ultrathin CoFe-layered double hydroxide (CoFe-LDH) nanosheets are strongly coupled on the surface of leaf-like bimetallic metal-organic frameworks (MOFs)-derived hybrid carbon (Co@NC) nanoflake nanoarrays supported by carbon cloth (CC) via a facile and scalable method for rechargeable and flexible ZABs. This interfacial engineering for CoFe-LDHs on Co@NC improves the electronic conductivity of CoFe-LDH nanosheets as well as achieves the balance of oxygen evolution reduction (OER) and oxygen reduction reaction (ORR) activity. The unique three-dimensional (3D) open interconnected hierarchical structure facilitates the transport of substances during the electrochemical process while ensuring adequate exposure of OER/ORR active centers. When applied as an additive-free air cathode in rechargeable liquid ZABs, CC/Co@NC/CoFe-LDH-700 demonstrates high open-circuit potential of 1.47 V, maximum power density of 129.3 mW cm<sup>-2</sup>, and satisfactory specific capacity of 710.7 mAh g<sup>-1</sup><sub>Zn</sub>. Further, the flexible all-solid-state ZAB assembled by CC/Co@NC/CoFe-LDH-700 displays gratifying mechanical flexibility and stable cycling performance over 40 h. More significantly, the series-connected flexible ZAB is further verified as a chain power supply for LED strips and performs well throughout the bending process, showing great application prospects in portable and wearable electronics. This work sheds new light on the design of high-performance self-supporting non-precious metal bifunctional electrocatalysts for OER/ORR and air cathodes for rechargeable ZABs. Bimetallic strip ; Materials science ; Nanotechnology ; Chemical engineering ; Metallurgy ; Metal ; Engineering Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advanced Photocatalysis Techniques
Authors: Manuel Weh | Asja A. Kroeger | Olga Anhalt | Amir Karton | Frank Würthner
Source: Chemical Science (article, 2023-11-27)
Field: Chemistry — Organic Chemistry

Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane Corannulene is known to undergo a fast bowl-to-bowl inversion at r.t. <i>via</i> a planar transition structure (TS). Herein we present the catalysis of this process within a perylene bisimide (PBI) cyclophane composed of chirally twisted, non-planar chromophores, linked by <i>para</i>-xylylene spacers. Variable temperature NMR studies reveal that the bowl-to-bowl inversion is significantly accelerated within the cyclophane template despite the structural non-complementarity between the binding site of the host and the TS of the guest. The observed acceleration corresponds to a decrease in the bowl-to-bowl inversion barrier of 11.6 kJ mol<sup>-1</sup> compared to the uncatalyzed process. Comparative binding studies for corannulene (20 π-electrons) and other planar polycyclic aromatic hydrocarbons (PAHs) with 14 to 24 π-electrons were applied to rationalize this barrier reduction. They revealed high binding constants that reach, in tetrachloromethane as a solvent, the picomolar range for the largest guest coronene. Computational models corroborate these experimental results and suggest that both TS stabilization and ground state destabilization contribute to the observed catalytic effect. Hereby, we find a "mutual induced fit" between host and guest in the TS complex, such that mutual geometric adaptation of the energetically favored planar TS and curved π-systems of the host results in an unprecedented non-planar TS of corannulene. Concomitant partial planarization of the PBI units optimizes noncovalent TS stabilization by π-π stacking interactions. This observation of a "mutual induced fit" in the TS of a host-guest complex was further validated experimentally by single crystal X-ray analysis of a host-guest complex with coronene as a qualitative transition state analogue. Corannulene ; Chemistry ; Perylene ; Cyclophane ; Coronene ; Chromophore ; Photochemistry ; Stacking ; Crystallography ; Computational chemistry ; Chemical physics ; Molecule ; Crystal structure ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Advanced NMR Techniques and Applications
Authors: Catalina Gómez Hoyos | Luis David Botero | Andrea Flórez-Caro | J. Velásquez-Cock | Robín Zuluaga
Source: Polymers (article, 2023-10-19)
Field: Materials Science — Biomaterials

Nanocellulose from Cocoa Shell in Pickering Emulsions of Cocoa Butter in Water: Effect of Isolation and Concentration on Its Stability and Rheological Properties There is a growing interest in developing new strategies to completely or partially replace cocoa butter in food and cosmetic products due to its cost and health effects. One of these alternatives is to develop stable emulsions of cocoa butter in water. However, incorporating cocoa butter is challenging as it solidifies and forms crystals, destabilizing the emulsion through arrested coalescence. Prevention against this destabilization mechanism is significantly lower than against coalescence. In this research, the rheological properties of nanocellulose from cocoa shell, a by-product of the chocolate industry, were controlled through isolation treatments to produce nanocellulose with a higher degree of polymerization (DP) and a stronger three-dimensional network. This nanocellulose was used at concentrations of 0.7 and 1.0 wt %, to develop cocoa butter in-water Pickering emulsion using a high shear mixing technique. The emulsions remained stable for more than 15 days. Nanocellulose was characterized using attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), hot water and organic extractives, atomic force microscopy (AFM), degree of polymerization (DP), and rheological analysis. Subsequently, the emulsions were characterized on days 1 and 15 after their preparation through photographs to assess their physical stability. Fluorescent and electronic microscopy, as well as rheological analysis, were used to understand the physical properties of emulsions. Nanocellulose ; Rheology ; Pickering emulsion ; Materials science ; Shell (structure) ; Emulsion ; Chemical engineering ; Polymer science ; Composite material ; Chemistry ; Organic chemistry ; Cellulose ; Engineering Advanced Cellulose Research Studies ; Food Chemistry and Fat Analysis ; Polysaccharides Composition and Applications
Authors: Jennifer Morvan | Antonio Del Vecchio | Jakub Talcik | Dylan Bouëtard | Marc Mauduit
Source: European Journal of Organic Chemistry (article, 2023-09-26)
Field: Chemistry — Organic Chemistry

Challenges and Breakthroughs in <i>Z</i>‐Enantioselective Olefin Metathesis Abstract Asymmetric Olefin Metathesis (AOM) represents a highly versatile synthetic tool to lead to relevant chiral building blocks with excellent enantiopurity. As the Z ‐alkene moiety is ubiquitous in a wide range of natural products, the development of catalysts which are able to control both the Z ‐selectivity and the enantioselectivity of metathesis transformations is in high demands. This review aims to provide a comprehensive overview covering all the breakthroughs accomplished in the field of challenging Z ‐enantioselective olefin metathesis, which is of interest in the total synthesis of complex molecules. Enantioselective synthesis ; Alkene ; Metathesis ; Olefin metathesis ; Chemistry ; Moiety ; Olefin fiber ; Combinatorial chemistry ; Selectivity ; Salt metathesis reaction ; Catalysis ; Organic chemistry ; Stereochemistry Synthetic Organic Chemistry Methods ; Chemical Synthesis and Analysis ; Asymmetric Synthesis and Catalysis
Authors: Hai-Yu Duan | Xiu‐Yuan Li | Rajamani Krishna | Chaozheng He
Source: ACS Applied Materials & Interfaces (article, 2023-05-08)
Field: Chemistry — Inorganic Chemistry

Ultramicroporous Metal–Organic Framework with Inert Pore Surfaces for Inversed Separation of Ethylene from C<sub>2</sub> Hydrocarbons Mixtures The achievement of direct C<sub>2</sub>H<sub>4</sub> separation from C<sub>2</sub> hydrocarbons is very challenging in the petrochemical industry due to their similar molecular sizes, boiling points, and physicochemical properties. In this work, a nonpolar/inert ultramicroporous metal-organic framework (MOF), [Co<sub>3</sub>(μ<sub>3</sub>-OH)(tipa)(bpy)<sub>1.5</sub>]·3DMF·6H<sub>2</sub>O (<b>1</b>), with stand-alone one-dimensional square tubular channels was successfully constructed, its pore enriched with plenty of aromatic rings causing nonpolar/inert pore surfaces. The MOF shows preferential adsorption of C<sub>2</sub>H<sub>6</sub> compared to C<sub>2</sub>H<sub>4</sub> and C<sub>2</sub>H<sub>2</sub> in the low-pressure region, which is further verified by adsorption heats and selectivities. The C<sub>2</sub>H<sub>4</sub> separation potential in one step for binary C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>4</sub> (50/50 and 10/90) and ternary C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>2</sub> (89/10/1) is also examined by transient breakthrough simulations. Moreover, grand canonical Monte Carlo simulations demonstrate that the unique reversed adsorption mechanism is due to the shortest and most number of C-H···π interactions between C<sub>2</sub>H<sub>6</sub> and the framework. Adsorption ; Materials science ; Ternary operation ; Metal-organic framework ; Inert ; Boiling point ; Chemical engineering ; Metal ; Inert gas ; Petrochemical ; Organic chemistry ; Chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; X-ray Diffraction in Crystallography