jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Elena Togliatti | Luca Lenzi | Micaela Degli Esposti | Maila Castellano | Daniel Milanese | Corrado Sciancalepore | Davide Morselli | Paola Fabbri
Source: Additive manufacturing (article, 2024-06-01)
Field: Materials Science — Biomaterials

Enhancing melt-processing and 3D printing suitability of polyhydroxybutyrate through compounding with a bioplasticizer derived from the valorization of levulinic acid and glycerol In the near future, polyhydroxybutyrate (PHB) may become a valuable widespread alternative to the conventional fossil-based commodity plastics, if drawbacks related to its melt-processability and mechanical properties are overcome. In this work, PHB disadvantages are mitigated by compounding with glycerol trilevulinate (GT) bioplasticizer. The additive synthesis has been studied and optimized, starting from bio-based reagents that are wastes from other productions. GT has shown a remarkable plasticizing effect, making it to compete with commercial green plasticizers, for which several health concerns have recently arisen. The hindrance of GT allowed to increase the free space among the polymeric chains, producing a reduction of the glass transition temperature of PHB of approx. 10 °C with only 5 wt% of additive. The same content of GT also decreases the typical high stiffness of PHB of approx. 30 % and reduces its melt viscosity of 28 %, which are similar or even better plasticization effects that can be obtained with commercial plasticizers. Moreover, GT has made PHB suitable for extrusion to obtain filaments and fabrication of complex architectures by injection-molding and 3D printing, importantly reducing the processing temperature from 200 to 180 °C, thus limiting the associated thermal degradation phenomena. This work opens a new approach based on polymer-compounding to simply mitigate the limiting properties of polyhydroxyalkanoates towards a new class of sustainable commodity plastics. Compounding ; Plasticizer ; Materials science ; Polyhydroxybutyrate ; Extrusion ; Chemical engineering ; Bioplastic ; Raw material ; Glycerol ; Molding (decorative) ; Polylactic acid ; Polyhydroxyalkanoates ; Limiting ; Viscosity ; Glass transition ; Polymer ; Composite material ; Organic chemistry ; Waste management ; Chemistry biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Polymer crystallization and properties
Authors: Honghan Li
Source: Applied and Computational Engineering (review, 2024-05-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A review of EDLC and pseudocapacitance with synergistic integration of carbon-based and metal oxide materials for enhanced electrochemical energy storage This paper provides a comprehensive analysis of the recent advancements in electrochemical double-layer capacitors (EDLCs) and pseudocapacitance, emphasizing the pivotal role of carbon-based materials, metal oxides, conducting polymers, and composites in augmenting the energy storage landscape. Through a systematic collection of electrochemical performance metrics, we elucidate the inherent advantages of these materials, such as superior electrical conductivity, enhanced surface area, and chemical robustness, which are instrumental in the development of next-generation supercapacitors. We discuss the integration of novel materials like reduced graphene oxide/hexagonal boron nitride composites, carbon onions, and various metal oxides that contribute to a significant increase in energy density and cycling stability. This work also highlights innovative fabrication techniques and synthesis methodologies that have resulted in electrodes with remarkable performance enhancements. Furthermore, the exploration of synergistic effects between different materials has led to hybrid structures that exhibit improved capacitive properties and operational efficiency. Pseudocapacitance ; Supercapacitor ; Materials science ; Graphene ; Energy storage ; Nanotechnology ; Oxide ; Carbon fibers ; Electrochemistry ; Capacitor ; Electrochemical energy storage ; Electrode ; Composite material ; Metallurgy ; Electrical engineering ; Composite number ; Voltage ; Chemistry Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Conducting polymers and applications
Authors: Giacomo Damonte | Izabela Zaborniak | Małgorzata Klamut | Donatella Di Lisa | Laura Pastorino | Kamil Awsiuk | Karol Wolski | Paweł Chmielarz | Orietta Monticelli
Source: International Journal of Biological Macromolecules (article, 2024-05-30)
Field: Materials Science — Biomaterials

Development of functionalized poly(lactide) films with chitosan via SI-SARA ATRP as scaffolds for neuronal cell growth Atom-transfer radical-polymerization ; Chitosan ; Materials science ; Biopolymer ; Polylactic acid ; Grafting ; Glycidyl methacrylate ; Cell adhesion ; Polymer chemistry ; Polymer ; Surface modification ; Scaffold ; Methacrylate ; Conjugated system ; Chemical engineering ; Polymerization ; Adhesion ; Chemistry ; Organic chemistry ; Biomedical engineering biodegradable polymer synthesis and properties ; Graphene and Nanomaterials Applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Abu Saleh Musha Islam | Sourav Pramanik | Sahidul Mondal | Rajib Ghosh | Pradyut Ghosh
Source: iScience (article, 2024-01-21)
Field: Chemistry — Spectroscopy

Selective recognition and extraction of iodide from pure water by a tripodal selenoimidazol(ium)-based chalcogen bonding receptor A selenium-based tripodal chalcogen bond (ChB) donor TPI-3Se is demonstrated for the recognition and extraction of I<sup>-</sup> from 100% water medium. NMR and ITC studies with the halides reveal that the ChB donor selectively binds with the large, weakly hydrated I<sup>-</sup>. Interestingly, I<sup>-</sup> crystallizes out selectively in the presence of other halides supporting the superiority of the selective recognition of I<sup>-</sup>. The X-ray structure of the ChB-iodide complex manifests both the <i>μ</i><sub><i>1</i></sub> and <i>μ</i><sub><i>2</i></sub> coordinated interactions, which is rare in the C-Se···I chalcogen bonding. Furthermore, to validate the selective I<sup>-</sup> binding potency of TPI-3Se in pure water, comparisons are made with its hydrogen and halogen bond donor analogs. The computational analysis also provides the mode of I<sup>-</sup> recognition by TPI-3Se. Importantly, this receptor is capable of extracting I<sup>-</sup> from pure water through selenium sigma-hole and I<sup>-</sup> interaction with a high degree of efficiency (∼70%). Chalcogen ; Extraction (chemistry) ; Selenium ; Chemistry ; Iodide ; Molecular recognition ; Inorganic chemistry ; Organic chemistry ; Molecule Molecular Sensors and Ion Detection ; Organic and Molecular Conductors Research ; Crystallography and molecular interactions
Authors: Aliya Yelshibay | Sherif Dei Bukari | Bakhytzhan Baptayev | Mannix P. Balanay
Source: Organics (article, 2024-12-20)
Field: Materials Science — Polymers and Plastics

Conducting Polymers in Solar Cells: Insights, Innovations, and Challenges The pursuit of sustainable energy sources has led to significant advances in solar cell technology, with conducting polymers (CPs) emerging as key innovations. This review examines how CPs improve the performance and versatility of three important types of solar cells: dye-sensitized solar cells (DSSCs), perovskite solar cells (PSCs), and organic solar cells (OSCs). Polymers such as polyaniline, polypyrrole, and poly(3,4-ethylenedioxythiophene) have shown significant potential to increase the efficiency of solar cells. In DSSCs, conducting polymers act as counter electrodes, electrolytes, and dyes, contributing to improved efficiency and stability. In PSCs, they serve as hole transport materials and electron transport materials that improve charge separation and reduce recombination losses. In OSCs, conducting polymers act as HTMs and active layers, significantly impacting device performance and enabling advances in both binary and ternary solar cell configurations. Recent research highlights the important role of conducting polymers in improving both the efficiency and stability of solar cells under different indoor and outdoor lighting conditions. Recent advances have led to impressive energy conversion efficiencies, particularly in low-light environments. This report also highlights the environmental and economic benefits associated with these materials. At the same time, it highlights the challenges associated with optimizing the materials, scalability, and ensuring long-term stability. Future research directions are outlined to overcome these obstacles and promote the commercial viability of next-generation solar technologies. Nanotechnology ; Materials science ; Engineering physics ; Engineering Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Taichi Kurita | Masahiro Higashi | Joan Giménez-Dejoz | Seiya Fujita | Hirotaka Uji | Hirofumi Sato | Keiji Numata
Source: Biomacromolecules (article, 2024-05-29)
Field: Materials Science — Biomaterials

Synthesis of All-Peptide-Based Rotaxane from a Proline-Containing Cyclic Peptide Rotaxane cross-linkers enhance the toughness of the resulting rotaxane cross-linked polymers through a stress dispersion effect, which is attributed to the mobility of the interlocked structure. To date, the compositional diversity of rotaxane cross-linkers has been limited, and the poor compatibility of these cross-linkers with peptides and proteins has made their use in such materials challenging. The synthesis of a rotaxane composed of peptides may result in a biodegradable cross-linker that is compatible with peptides and proteins, allowing the fortification of polypeptides and proteins and ultimately leading to the development of innovative materials that possess excellent mechanical properties and biodegradability. However, the chemical synthesis of all-peptide-based rotaxanes has remained elusive because of the absence of strong binding motifs in peptides, which prevents an axial peptide from penetrating a cyclic peptide. Here, we synthesized all-peptide-based rotaxanes using an active template method for proline-containing cyclic peptides. The results of molecular dynamics simulations suggested that cyclic peptides with an expansive inner cavity and carbonyl oxygens oriented toward the center are favorable for rotaxane synthesis. This rotaxane synthesis method is expected to accelerate the synthesis of peptides and proteins with mechanically interlocked structures, potentially leading to the development of peptide- and protein-based materials with unprecedented functionalities. Peptide ; Rotaxane ; Cyclic peptide ; Chemistry ; Proline ; Peptide synthesis ; Stereochemistry ; Oligopeptide ; Combinatorial chemistry ; Biochemistry ; Molecule ; Organic chemistry ; Amino acid ; Supramolecular chemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Supramolecular Chemistry and Complexes
Authors: Monika Yadav | Deepak Yadav | Singh Dhanesh | Jitander K. Kapoor
Source: Applied Organometallic Chemistry (article, 2024-11-20)
Field: Chemistry — Organic Chemistry

Macrocyclic Schiff Base Complexes of Zn(II), Cu(II), Co(II), and Ni(II) Targeting Topoisomerase IIβ: Synthesis, Docking, and Evaluation as Potential Anticancer Agents ABSTRACT This study explores the potential of newly synthesized macrocyclic Schiff base metal complexes containing Zn(II), Cu(II), Ni(II) and Co(II) ions as Topoisomerase IIβ inhibitors. The complexes were derived from the condensation of 2,3‐diamino‐5‐bromopyridine and 2,5‐thiophenedicarboxaldehyde. Their formation was confirmed through various spectroscopic techniques. To gain insights into their structure and potential biological activity, computational modeling was employed. The density functional theory (DFT) was utilized to optimize the molecular geometries of the complexes. Furthermore, in silico docking simulations with the AutoDock Vina and GOLD scoring function investigated their binding interactions with Topoisomerase IIβ, an enzyme critical for cancer cell proliferation. The combined computational analysis revealed promising binding affinities for all complexes, with complex 3b demonstrating the most favorable interaction with the target enzyme having binding energy −8.56 kcal/mol. To validate these in silico predictions, the cytotoxicity of the complexes was evaluated using the established MTT assay. The observed cytotoxicity results complemented the anticipated binding patterns, with Cu(II) complex 3b demonstrating the strongest inhibitory effect on cancer cells with IC 50 value 0.04 μM. Additionally, the hemolytic effect of the complexes on human red blood cells (hRBCs) was assessed to determine their biocompatibility. This strong correlation between predicted interactions, observed cytotoxicity, and minimal hemolytic effect highlights the potential of these complexes, particularly 3b , as promising leads for developing novel anticancer drugs targeting Topoisomerase IIβ. Future research will focus on elucidating the detailed mechanism of action of these complexes and exploring their broader pharmacological profile. Chemistry ; Topoisomerase ; Schiff base ; Cytotoxicity ; Docking (animal) ; AutoDock ; Stereochemistry ; In silico ; MTT assay ; Molecular model ; Enzyme ; Combinatorial chemistry ; Biochemistry ; In vitro Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Metal complexes synthesis and properties
Authors: Johanna Templ | Michael Schnürch
Source: Chemistry - A European Journal (review, 2024-04-08)
Field: Chemistry — Organic Chemistry

Strategies for Using Quaternary Ammonium Salts as Alternative Reagents in Alkylations Alkylation reactions are pivotal in organic chemistry, with wide-ranging utilization across various fields of applied synthetic chemistry. However, conventional reagents employed in alkylations often pose substantial health and exposure risks. Quaternary ammonium salts (QAS) present a promising alternative for these transformations offering significantly reduced hazards as they are non-cancerogenic, non-mutagenic, non-flammable, and non-corrosive. Despite their potential, their use in direct organic transformations remains relatively unexplored. This review outlines strategies for utilizing QAS as alternative reagents in alkylation reactions, providing researchers with safer approaches to chemical synthesis. Alkylation ; Reagent ; Ammonium ; Chemistry ; Flammable liquid ; Combinatorial chemistry ; Organic chemistry ; Biochemical engineering ; Catalysis ; Engineering Chemical Synthesis and Reactions ; Chemical Synthesis and Analysis ; Multicomponent Synthesis of Heterocycles
Authors: Rameswar Bhattacharjee | Miklós Kertész
Source: Journal of the American Chemical Society (article, 2024-09-13)
Field: Chemistry — Organic Chemistry

Topological Transition in Aromatic and Quinonoid π-Conjugated Polymers Induced by Static Strain A topological quantum phase transition has been identified for the first time for 24 π-conjugated polymers as a function of external longitudinal strain due to a level crossing of the frontier orbitals at the topological phase transition. Topological phase is determined by the presence/absence of edge states. Out of the 24 polymers 15 are traditionally assigned an aromatic character, and 9 are traditionally assigned a quinonoid character. We find that all aromatic ones correspond to the trivial topological phase (Zak invariant, <i>Z</i><sub>2</sub> = 0), while all of the quinonoid ones to the nontrivial topological phase (<i>Z</i><sub>2</sub> = 1) replacing the intuitive characterization of aromatic/quinonoid with the physically well-defined Zak invariant. Unique topological phase transition as a function of tensile strain can be achieved for four of the quinonoid ones. Tensile strain in these cases leads to a reduction of the bandgap. We introduced a figure of merit for indicating the efficiency of achievable very small bandgap upon the application of external strain. Chemistry ; Conjugated system ; Phase transition ; Polymer ; Character (mathematics) ; Aromaticity ; Invariant (physics) ; Topology (electrical circuits) ; Topological order ; Atomic orbital ; Chemical physics ; Quantum ; Condensed matter physics ; Physics ; Quantum mechanics ; Organic chemistry ; Molecule ; Combinatorics Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Crystallography and molecular interactions
Authors: Lakshit Saini | Anshita Dubey | Rahul Pal | Prachi Pandey | Raj Kumar Mandal
Source: Journal of Drug Delivery and Therapeutics (review, 2024-10-15)
Field: Chemistry — Organic Chemistry

Synthetic and Natural Polymers Enhancing Drug Delivery and Their Treatment: A Comprehensive Review Polymers, both synthetic and natural, play a critical role in modern drug delivery systems by enhancing the efficacy, targeting, and release profiles of therapeutic agents. This comprehensive review delves into the various types of synthetic polymers such as poly (lactic-co-glycolic acid) (PLGA), polyethylene glycol (PEG), and polyvinyl alcohol (PVA), as well as natural polymers like chitosan, alginate, and gelatin. These polymers are explored for their potential to improve solubility, bioavailability, and controlled release of drugs. Moreover, their application in targeted drug delivery, particularly for cancer, cardiovascular, and inflammatory diseases, is highlighted. The review also compares the advantages and limitations of synthetic versus natural polymers, discussing their biodegradability, biocompatibility, and regulatory considerations. Advances in polymer-based drug delivery platforms such as nanoparticles, hydrogels, and micelles are also examined, offering insights into future directions in personalized medicine. The highlights of provide in the review article, initially basics of drug delivery, polymer, polymerization with role of polymer in polymerization. At intermediate, classification, sources of polymer with that some advanced approached in drug delivery and lastly, marketed, recent available products with future challenges and current status in the drug delivery. Keywords: Biodegradable polymer; natural; compatible; drug delivery; treatment; enhancing; polymers. Natural polymers ; Drug ; Drug delivery ; Natural (archaeology) ; Nanotechnology ; Polymer ; Biochemical engineering ; Medicine ; Pharmacology ; Materials science ; Chemistry ; Engineering ; Biology ; Organic chemistry Synthesis of Tetrazole Derivatives
Authors: Laura Saá | Manuel Núñez‐Martínez | Eva Carpintero-Cueto | Aitziber L. Cortajarena
Source: Nanoscale (review, 2024-12-16)
Field: Materials Science — Materials Chemistry

Biomolecular ligands as tools to modulate the optical and chiroptical properties of gold nanoclusters Biomolecule-stabilized gold nanoclusters (AuNCs) have become functional nanomaterials of interest because of their unique optical properties, together with excellent biocompatibility and stability under biological conditions. In this review, we explore the recent advancements in the application of biomolecular ligands for synthesizing AuNCs. Various synthesis approaches that are employing amino acids, peptides, proteins, and DNA as biomolecular scaffolds are reviewed. Furthermore, the influence of the synthesis conditions and nature of the biomolecule on the emerging optical (absorption and photoluminescence) and chiroptical properties of AuNCs is discussed. Finally, the latest research on the applications of biomolecule-stabilized AuNCs for biosensing, bioimaging, and theranostics is presented. Nanoclusters ; Biomolecule ; Nanotechnology ; Biocompatibility ; Nanomaterials ; Materials science Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Noemi Monni | Sourav Dey | Víctor García‐López | Mariangela Oggianu | José J. Baldoví | Maria Laura Mercuri | Miguel Clemente‐León | Eugenio Coronado
Source: Inorganic Chemistry Frontiers (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Tunable SIM properties in a family of 3D anilato-based lanthanide-MOFs By reacting a 3,6-ditriazolyl-2,5-dihydroxybenzoquinone (H<sub>2</sub>trz<sub>2</sub>An) anilato linker with Ln<sup>III</sup> ions (Ln<sup>III</sup> = Dy, Tb, Ho), two different series of polymorphs, formulated as [Ln<sub>2</sub>(trz<sub>2</sub>An)<sub>3</sub>(H<sub>2</sub>O)<sub>4</sub>] <sub><i>n</i></sub> ·10H<sub>2</sub>O (Dy<sup>III</sup>, 1a; Tb<sup>III</sup>, 2a, Ho<sup>III</sup>, 3a) and [Ln<sub>2</sub>(trz<sub>2</sub>An)<sub>3</sub>(H<sub>2</sub>O)<sub>4</sub>] <sub><i>n</i></sub> ·7H<sub>2</sub>O (Dy<sup>III</sup>, 1b, Tb<sup>III</sup>, 2b, Ho<sup>III</sup>, 3b) have been obtained. In these series the two Dy<sup>III</sup>-coordination networks (1a and 1b) and the Tb<sup>III</sup>-coordination polymer (2b) show a Single Ion Magnet (SIM) behavior. 1-3a MOFs show reversible structural flexibility upon removal of a coordinated water molecule from a distorted hexagonal 2D framework to a distorted 3,6-brickwall rectangular 3D structure in [Ln<sub>2</sub>(trz<sub>2</sub>An)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>] <sub><i>n</i></sub> ·2H<sub>2</sub>O (Dy<sup>III</sup>, 1a_des; Tb<sup>III</sup>, 2a_des, Ho<sup>III</sup>, 3a_des) involving shrinkage/expansion of the hexagonal-rectangular networks. Noteworthy, 2b represents the first example of a Tb<sup>III</sup>-anilate-based coordination polymer showing SIM behaviour to date and the best SIM properties within the polymorphs. Theoretical investigation <i>via ab initio</i> CASSCF calculations supports this behavior, since 2b shows less mixing between the <i>m</i> <sub><i>J</i></sub> states of the ground state among all the studied complexes. Lanthanide ; Crystallography ; Materials science ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Lagnamayee Mohapatra | Lekha Paramanik | Subhashree Sabnam | Seung Hwa Yoo
Source: Nanoscale (review, 2024-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Advanced strategies for controlling three-phase boundaries in photocatalysis This review delves into the latest advancements in controlling three-phase boundaries (TPBs) in photocatalytic systems, with a focus on photo(electro)catalytic processes for nitrogen reduction, oxygen reduction, and water reduction. We critically analyze various strategies and advanced materials designed to enhance TPB performance, evaluating their impact on catalytic efficiency and identifying gaps in the existing literature. By examining sophisticated triphasic systems that integrate superwetting materials, we emphasize their essential role in improving light absorption, charge separation, and mass transfer. Key challenges in TPB optimization are discussed, and future research directions are proposed to advance photocatalytic technologies for sustainable energy applications. This review highlights the crucial importance of TPBs in photo(electro)catalysis, aiming to inspire further innovation for more efficient and scalable solutions. Photocatalysis ; Phase (matter) ; Materials science ; Nanotechnology ; Environmental science ; Catalysis ; Chemistry Surface Modification and Superhydrophobicity ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells