jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mona Janipour Shahroudkolaei | Md. Tariful Islam Mredha | Kuo‐Chih Chuang | Insu Jeon
Source: Small (article, 2024-05-15)
Field: Materials Science — Polymers and Plastics

Hofmeister‐Effect‐Driven Hybrid Glycerogels for Perfect Wide‐Temperature Shape Fixity and Shape Recovery in Soft Robotics Applications Shape memory gels have emerged as crucial elements in soft robotics, actuators, and biomedical devices; however, several problems persist, like the trade-off between shape fixity and shape recovery, and the limited temperature range for their application. This article introduces a new class of shape memory hybrid glycerogels (GGs) designed to address these limitations. The well-modulated internal structure of the GGs, facilitated by the Hofmeister salting-out effect, strategically incorporates a higher crystallite content, abundant crosslinking points, and a high elastic modulus. Unlike reported shape memory gels, the GG exhibits a perfect triple-step shape memory behavior in air with 100% shape fixity in a wide programming temperature range (75-135 °C) and simultaneously achieves 100% shape recoverability. The gel recovers its shape at -40 °C under near-infrared light across a wide programming temperature range (25-135 °C), showing unexpected initiation even at subzero temperatures. Inspired by the mechanics of composite structures, a method is proposed to integrate the GG seamlessly with a shape memory alloy, which further expands the temperature range that yields perfect shape memory properties. Finally, two light-controlled fluttering and crawling soft robot prototypes are engineered to illustrate the versatility and potential applications of the composite gel in soft robotics. Shape-memory alloy ; Soft robotics ; Shape-memory polymer ; Actuator ; Materials science ; Artificial intelligence ; Robotics ; Range (aeronautics) ; Computer science ; Composite number ; Robot ; Inertia ; Biological system ; Nanotechnology ; Mechanical engineering ; Composite material ; Physics ; Engineering ; Classical mechanics Polymer composites and self-healing ; Advanced Materials and Mechanics ; Electrospun Nanofibers in Biomedical Applications
Authors: William Moloto | Pontsho Mbule | Edward N. Nxumalo | Bulelwa Ntsendwana
Source: Scientific Reports (article, 2024-05-17)
Field: Materials Science — Polymers and Plastics

Enhanced optical and electrochemical properties of FeBTC MOF modified TiO2 photoanode for DSSCs application In this work, iron based 1, 3, 5-tricarboxylic acid (FeBTC) was prepared via microwave-assisted method and incorporated into TiO<sub>2</sub> via ultrasonic assisted method. The TiO<sub>2</sub>-FeBTC nanocomposites were characterized by XRD, FTIR, Raman, BET, FESEM, HRTEM, TGA, UV‒vis DRS and PL to understand their crystallographic, surface morphology, and optical characteristics. The Raman spectra showed a blue shift of E<sub>g</sub>, A<sub>1g</sub>, and B<sub>1g</sub> peaks upon incorporation of FeBTC MOF onto TiO<sub>2</sub>. HRTEM and XRD analysis confirmed a mixture of TiO<sub>2</sub> nanospheres and hexagonal FeBTC MOF morphologies with high crystallinity. The incorporation of FeBTC onto TiO<sub>2</sub> improved the surface area as confirmed by BET results, which resulted in improved absorption in the visible region as a results of reduced bandgap energy from 3.2 to 2.84 eV. The PL results showed a reduced intensity for TiO<sub>2</sub>-FeBTC (6%) sample, indicating improved separation of electron hole pairs and reduced recombination rate. After fabrication of the TiO<sub>2</sub>-FeBTC MOF photoanode, the charge transfer kinetics were enhanced at TiO<sub>2</sub>-FeBTC MOF (6%) with Rp value of 966 Ω, as given by EIS studies. This led to high performance due to low charge resistance. Hence, high power conversion efficiency (PCE) value of 0.538% for TiO<sub>2</sub>-FeBTC (6%) was achieved, in comparison with other loadings. This was attributed to a relatively high surface area which allowed more charge shuttling and thus better electrical response. Conversely, upon increasing the FeBTC MOF loading to 8%, significant reduction in efficiency (0.478%) was obtained, which was attributed to sluggish charge transfer and fast electron-hole pair recombination rate. The TiO<sub>2</sub>-FeBTC (6%) may be a good candidate for use in DSSCs as a photoanode materials for improved efficiency. Crystallinity ; High-resolution transmission electron microscopy ; Materials science ; Raman spectroscopy ; Band gap ; Photocatalysis ; Specific surface area ; Chemical engineering ; BET theory ; Fourier transform infrared spectroscopy ; Nanotechnology ; Analytical Chemistry (journal) ; Transmission electron microscopy ; Optoelectronics ; Catalysis ; Chemistry ; Optics ; Composite material Transition Metal Oxide Nanomaterials ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Riccardo Galafassi | Fabien Vialla | Vittoria Pischedda | Hatem Diaf | A. San Miguel
Source: Carbon (article, 2024-07-17)
Field: Materials Science — Materials Chemistry

Reversible Raman D-band changes: A new probe into the pressure-induced collapse of carbon nanotubes Raman spectroscopy ; Carbon nanotube ; Materials science ; Optical properties of carbon nanotubes ; Chemical physics ; Nanotechnology ; Molecular physics ; Nanotube ; Chemistry ; Optics ; Physics Carbon Nanotubes in Composites ; Diamond and Carbon-based Materials Research ; Mechanical and Optical Resonators
Authors: Eleni Axioti | Emily G. Dixon | Morgan Reynolds‐Green | Euan C.H. Alexander | Benedetta Brugnoli | Daniel J. Keddie | Benoît Couturaud | Jiraphong Suksiriworapong | Sadie M.E. Swainson | Iolanda Francolini | Steven M. Howdle | Philippa L. Jacob | Robert Cavanagh | Veeren M. Chauhan | Vincenzo Taresco
Source: Colloids and Surfaces B Biointerfaces (article, 2024-02-28)
Field: Materials Science — Biomaterials

Glycerol- and diglycerol-based polyesters: Evaluation of backbone alterations upon nano-formulation performance Despite the success of polyethylene glycol-based (PEGylated) polyesters in the drug delivery and biomedical fields, concerns have arisen regarding PEG's immunogenicity and limited biodegradability. In addition, inherent limitations, including limited chemical handles as well as highly hydrophobic nature, can restrict their effectiveness in physiological conditions of the polyester counterpart. To address these matters, an increasing amount of research has been focused towards identifying alternatives to PEG. One promising strategy involves the use of bio-derived polyols, such as glycerol. In particular, glycerol is a hydrophilic, non-toxic, untapped waste resource and as other polyols, can be incorporated into polyesters via enzymatic catalysis routes. In the present study, a systematic screening is conducted focusing on the incorporation of 1,6-hexanediol (Hex) (hydrophobic diol) into both poly(glycerol adipate) (PGA) and poly(diglycerol adipate) (PDGA) at different (di)glycerol:hex ratios (30:70; 50:50 and 70:30 mol/mol) and its effect on purification upon NPs formation. By varying the amphiphilicity of the backbone, we demonstrated that minor adjustments influence the NPs formation, NPs stability, drug encapsulation, and degradation of these polymers, despite the high chemical similarity. Moreover, the best performing materials have shown good biocompatibility in both in vitro and in vivo (whole organism) tests. As preliminary result, the sample containing diglycerol and Hex in a 70:30 ratio, named as PDGA-Hex 30%, has shown to be the most promising candidate in this small library analysed. It demonstrated comparable stability to the glycerol-based samples in various media but exhibited superior encapsulation efficiency of a model hydrophobic dye. This in-depth investigation provides new insights into the design and modification of biodegradable (di)glycerol-based polyesters, potentially paving the way for more effective and sustainable PEG-free drug delivery nano-systems in the pharmaceutical and biomedical fields. Polyester ; Adipate ; Glycerol ; Biocompatibility ; Chemistry ; Polyethylene glycol ; Biodegradation ; Polymer ; PEG ratio ; Organic chemistry ; Combinatorial chemistry ; Polymer chemistry biodegradable polymer synthesis and properties ; Advanced Drug Delivery Systems ; Nanoparticle-Based Drug Delivery
Authors: Tamás Gazdag | Enikő Meiszter | Péter J. Mayer | Tamás Holczbauer | Henrik Ottosson | Andrew B. Maurer | Maria Abrahamsson | Gábor London
Source: ChemPhysChem (article, 2024-01-29)
Field: Chemistry — Physical and Theoretical Chemistry

An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes Monobenzopentalenes have received moderate attention compared to dibenzopentalenes, yet their accessibility as stable, non-symmetric structures with diverse substituents could be interesting for materials applications, including molecular photonics. Recently, monobenzopentalene was considered computationally as a potential chromophore for singlet fission (SF) photovoltaics. To advance this compound class towards photonics applications, the excited state energetics must be characterized, computationally and experimentally. In this report we synthesized a series of stable substituted monobenzopentalenes and provided the first experimental exploration of their photophysical properties. Structural and opto-electronic characterization revealed that all derivatives showed <sup>1</sup>H NMR shifts in the olefinic region, bond length alternation in the pentalene unit, low-intensity absorptions reflecting the ground-state antiaromatic character and in turn the symmetry forbidden HOMO-to-LUMO transitions of ~2 eV and redox amphotericity. This was also supported by computed aromaticity indices (NICS, ACID, HOMA). Accordingly, substituents did not affect the fulfilment of the energetic criterion of SF, as the computed excited-state energy levels satisfied the required E(S<sub>1</sub>)/E(T<sub>1</sub>)>2 relationship. Further spectroscopic measurements revealed a concentration dependent quenching of the excited state and population of the S<sub>2</sub> state on the nanosecond timescale, providing initial evidence for unusual photophysics and an alternative entry point for singlet fission with monobenzopentalenes. Chromophore ; Substituent ; Photovoltaics ; Excited state ; Photonics ; Singlet state ; Singlet fission ; Characterization (materials science) ; Photochemistry ; Chemistry ; Materials science ; Chemical physics ; Computational chemistry ; Nanotechnology ; Optoelectronics ; Photovoltaic system ; Stereochemistry ; Physics ; Atomic physics Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research ; Chemical Reactions and Mechanisms
Authors: Heena A. Parmar | Bhaveshkumar B. Makwana | Vinay K. Singh
Source: ChemistrySelect (article, 2024-09-16)
Field: Chemistry — Organic Chemistry

Synthesis, Photophysical, Antimicrobial Activity and <i>In‐silico</i> Study of Homoleptic Dithiocarbamate Complexes [M <sup>II</sup> {k <sup>2</sup> S^S‐S <sub>2</sub> CN(R)CH <sub>2</sub> C <sub>6</sub> H <sub>4</sub> OH} <sub>2</sub> ] (R=2‐picolyl, 3‐picolyl; M=Ni <sup>II</sup> , Cu <sup>II</sup> , Zn <sup>II</sup> ) Abstract An array of mononuclear dithiocarbamate complexes [M II { k 2 S^S‐S 2 CN(R)CH 2 C 6 H 4 OH} 2 ] (R=2‐picolyl, M=Ni II 1 , Cu II 2 , Zn II 3 , R=3‐picolyl, M=Ni II 4 , Cu II 5 , Zn II 6 ); incorporating heterocyclic backbone were synthesised from (2‐hydroxybenzyl)(2‐picolyl)amine ( HL 1 ) and (2‐hydroxybenzyl)(3‐picolyl)amine ( HL 2 ) precursors. The formulation of these complexes was examined using various spectroscopic and analytical techniques ( 1 H NMR, 13 C NMR, FTIR, UV‐visible, Fluorescence, TGA/DTA) and further corroborated by DFT level calculation. Notably, precursors HL 1 and HL 2 exhibits maximum emission in the visible nm region ( ca 502 and 408 nm) upon excitation of ultraviolet radiation at ~280 nm with concomitant Stokes shift ca 220 and 128 nm, respectively. The emission properties of these evidently suppressed after complexation with metal ions. Stability of 1 – 6 were determined by thermogravimetric analysis. The magnetic moment along with UV‐visible of 1 – 6 suggests square‐planar environment around Ni II and Cu II and tetrahedral environment around Zn II in 1 – 6 which is in accord with their optimized geometries. Compounds were screened for in‐ vitro antimicrobial activity against E. coli , P. aeruginosa, S. aureus, S. pyogenes, C. albicans, A. niger, A. clavatus by broth dilution method. Molecular docking study was performed to rationalize the results. Dithiocarbamate ; Homoleptic ; Chemistry ; Antimicrobial ; Stereochemistry ; Medicinal chemistry ; Nuclear chemistry ; Organic chemistry ; Metal Organometallic Compounds Synthesis and Characterization ; Crystal structures of chemical compounds ; Metal complexes synthesis and properties
Authors: Izabela Barańska | Borys Ośmiałowski | Katarzyna Rafińska | Zbigniew Rafiński
Source: Organic Letters (article, 2024-04-23)
Field: Chemistry — Organic Chemistry

Construction of Highly Functionalized 2-Styrylfurans by N-Heterocyclic Carbene/Brønsted Acid Catalysis This research presents an original method for synthesizing styrylfurans using N-heterocyclic carbenes (NHCs) and Brønsted acid catalysis. By exploiting 2,4-dioxoesters as conjugated 1,3-dicarbonyls, we have developed a technique allowing the efficient formation of highly functionalized styrylfurans with interesting photochemical properties, through a NHC-catalyzed cross-benzoin reaction followed by a Brønsted acid-driven Paal-Knorr-like condensation. This approach permits the integration of various substituents on the furan ring, with preliminary biological studies indicating potential as fluorescent dyes. Chemistry ; Carbene ; Catalysis ; Brønsted–Lowry acid–base theory ; Furan ; Conjugated system ; Ring (chemistry) ; Combinatorial chemistry ; Benzoin ; Organic chemistry ; Umpolung ; Fluorescence ; Polymer N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Cyclopropane Reaction Mechanisms
Authors: Aysu Yarman | Armel F. Tadjoung Waffo | Sagie Katz | Cornelius C. M. Bernitzky | Norbert Kovács | Paloma Borrero | Stefan Frielingsdorf | Eszter Supala | Jovan Dragelj | Sevinç Kurbanoğlu | Bettina Neumann | Oliver Lenz | Maria Andrea Mroginski | Róbert E. Gyurcsányi | Ulla Wollenberger | Frieder W. Scheller | Giorgio Caserta | Ingo Zebger
Source: Angewandte Chemie International Edition (article, 2024-07-09)
Field: Chemistry — Analytical Chemistry

A Strep‐Tag Imprinted Polymer Platform for Heterogenous Bio(electro)catalysis Molecularly imprinted polymers (MIPs) are artificial receptors equipped with selective recognition sites for target molecules. One of the most promising strategies for protein MIPs relies on the exploitation of short surface-exposed protein fragments, termed epitopes, as templates to imprint binding sites in a polymer scaffold for a desired protein. However, the lack of high-resolution structural data of flexible surface-exposed regions challenges the selection of suitable epitopes. Here, we addressed this drawback by developing a polyscopoletin-based MIP that recognizes recombinant proteins via imprinting of the widely used Strep-tag II affinity peptide (Strep-MIP). Electrochemistry, surface-sensitive IR spectroscopy, and molecular dynamics simulations were employed to ensure an utmost control of the Strep-MIP electrosynthesis. The functionality of this novel platform was verified with two Strep-tagged enzymes: an O<sub>2</sub>-tolerant [NiFe]-hydrogenase, and an alkaline phosphatase. The enzymes preserved their biocatalytic activities after multiple utilization confirming the efficiency of Strep-MIP as a general biocompatible platform to confine recombinant proteins for exploitation in biotechnology. Molecularly imprinted polymer ; Chemistry ; Combinatorial chemistry ; Molecular imprinting ; Molecular recognition ; Template ; Target protein ; Recombinant DNA ; Small molecule ; Polymer ; Nanotechnology ; Biochemistry ; Biophysics ; Molecule ; Materials science ; Catalysis ; Biology ; Selectivity ; Gene ; Organic chemistry Analytical chemistry methods development ; Advanced biosensing and bioanalysis techniques ; Electrochemical Analysis and Applications
Authors: Verónica Montes‐García | Cataldo Valentini | Denys Klymovych | Wojciech Kukułka | Linghao Shi | Violetta Patroniak | Paolo Samorı́ | Artur Ciesielski
Source: Chemical Communications (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Template-assisted synthesis of hollow anthraquinone-based covalent organic frameworks for aqueous zinc-ion hybrid supercapacitors Anthraquinone-based hollow COFs were synthesized <i>via</i> a template-assisted method involving polystyrene nanospheres as the hard template, which enabled doubling the specific capacitance and energy density compared to non-templated COFs. Our approach can be extended to other COFs, offering a promising strategy for enhancing the performance of COF-based electrodes in energy storage applications. Anthraquinone ; Supercapacitor ; Zinc ; Aqueous solution ; Covalent bond ; Aqueous medium ; Chemistry ; Materials science ; Hybrid material ; Chemical engineering ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry ; Electrode ; Electrochemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Gozde Ozesme Taylan | Carlos Illanes-Bordomás | Ozge Guven | Ece Erkan | Sevil Çıkrıkcı Erünsal | Mecit Halil Öztop | Carlos A. García‐González
Source: International Journal of Pharmaceutics (article, 2024-12-05)
Field: Chemistry — Spectroscopy

Core-shell aerogel design for enhanced oral insulin delivery Current protein-based therapies often rely on intravenous and subcutaneous injections leading to patient discomfort due to the need for frequent administration. Oral administration route presents a more patient-friendly alternative, but overcoming the challenge of low drug bioavailability remains paramount. This limitation is primarily attributed to protein degradation in the harsh gastric environment, enzymatic breakdown, and poor intestinal permeability. With their unique properties, such as high porosity and surface area, and easy scalability, aerogels offer a promising platform for oral delivery of therapeutic proteins. This study focused on the development and characterization of both conventional and core-shell aerogels derived from natural polysaccharides for the oral delivery of insulin, utilizing Humulin R® U-100 as the insulin source for the first time. Aerogels were produced via supercritical carbon dioxide (sc-CO<sub>2</sub>) drying of alginate gel beads. Scanning Electron Microscopy (SEM) images confirmed that the core-shell aerogels had higher uniformity in size and a more well-defined porous structure in comparison to conventional aerogels. Structural differences of two alginate sources were evaluated by Fourier Transform Infrared (FTIR) spectroscopy. A notable difference in encapsulation efficiencies was observed between conventional (12 %) and core-shell (53 %) aerogels, highlighting the superior carrier characteristics of the latter ones. In vitro insulin release profiles from the core-shell aerogels demonstrated their potential suitability for delivering regular/short-acting insulin therapeutics since only 30 % of insulin was released in Simulated Gastric Fluid (SGF) after 120 min, whereas 60 % of insulin was released in Simulated Intestinal Fluid (SIF) within the first hour followed by a sustained release stage. Bioavailability ; Aerogel ; Insulin ; Drug delivery ; Oral administration ; Oral route ; Materials science ; Insulin delivery ; Medicine ; Biomedical engineering ; Pharmacology ; Nanotechnology ; Internal medicine ; Diabetes mellitus ; Endocrinology Aerogels and thermal insulation ; Microencapsulation and Drying Processes ; Phase Equilibria and Thermodynamics
Authors: Timothée Lathion | Neel Deorukhkar | Lotti Egger | Homayoun Nozary | Claude Piguet
Source: Dalton Transactions (review, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular Fe(<scp>ii</scp>)–Ln(<scp>iii</scp>) dyads for luminescence reading of spin-state equilibria at the molecular level Due to the primogenic effect, the valence shells of divalent iron Fe(II) ([Ar]3d<sup>6</sup>) and trivalent lanthanides Ln(III) ([Xe]4f<sup><i>n</i></sup>) are compact enough to induce spin-state equilibrium for the 3d-block metal and atom-like luminescence for the 4f-block partner in Fe(II)-Ln(III) dyads. In the specific case of homoleptic pseudo-octahedral [Fe(II)N<sub>6</sub>] units, programming spin crossover (SCO) around room temperature at normal pressure requires the design of unsymmetrical didentate five-membered ring chelating N<sup>∩</sup>N' ligands, in which a five-membered (benz)imidazole heterocycle (N) is connected to a six-membered pyrimidine heterocycle (N'). Benefiting from the <i>trans</i> influence, the facial isomer <i>fac</i>-[Fe(II)(N<sup>∩</sup>N')<sub>3</sub>]<sup>2+</sup> is suitable for inducing SCO properties at room temperature in solution. Its connection to luminescent [LnN<sub>6</sub>O<sub>3</sub>] chromophores working as non-covalent podates in the triple-stranded [Fe(II)Ln(L10)<sub>3</sub>]<sup>5+</sup> helicates (Ln = Nd, Eu) controls the facial arrangement around Fe(II). The iron-based SCO behaviour of the 3d-4f complex mirrors that programmed in the mononuclear scaffold. Because of the different electronic structures of high-spin and low-spin [Fe(II)N<sub>6</sub>] units, their associated absorption spectra are different and modulate the luminescence of the appended lanthanide luminophore <i>via</i> intramolecular intermetallic energy transfers. It thus becomes possible to detect the spin state of the Fe(II) center, encoded by an external perturbation (<i>i.e.</i> writing), by lanthanide light emission (<i>i.e.</i> reading) in a single molecule and without disturbance. Shifting from visible emission (Ln = Eu) to the near-infrared domain (Ln = Nd) further transforms a wavy emitted signal intensity into a linear one, a protocol highly desirable for future applications in data storage and thermometry. Luminescence ; Reading (process) ; Spin states ; Spin (aerodynamics) ; Chemical physics ; Chemistry ; Physics ; Materials science ; Atomic physics ; Philosophy ; Optoelectronics ; Thermodynamics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies