jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: M. Ambrico | Lorenzo Guazzelli | Andrea Mezzetta | Alice Cariola | Luca Valgimigli | Paolo F. Ambrico | Paola Manini
Source: Journal of Molecular Liquids (article, 2024-05-01)
Field: Materials Science — Polymers and Plastics

Entangling imidazolium-based ionic liquids and melanins: A crossover study on chemical vs electronic properties and carrier transport mechanisms Melanins (mel) are a class of pigments that are nearly ubiquitous and among the oldest compounds found in nature. However, their practical application has been limited due to their low solubility in water and in most organic solvents. Recent research on polydopamine has revealed that ionic liquids (ILs) not only enhance melanin’s dissolution but also fine-tune its redox properties through specific dipolar interactions. In this study, we expand upon previous investigations by customizing new suspensions on a broader range of melanins. Concerning ILs, we focus on imidazolium based ILs, tailoring their chemical properties (pKa) and structural characteristics (cation radius, anion radius). The melanins under consideration include synthetic polymers derived from the oxidative polymerization of 5,6-dihydroxyindole (DHI) and its 2-carboxylic acid counterpart (DHICA), as well as the natural pigment Sepiomelanin (Sepiomel), which is isolated from the ink sack of cuttlefish. Our comparative analysis between neat ILs and ILs-mel responses reveals several key findings: the increase in solubility, the tuning of the redox ability, the decrease of the ionic charge resistance (from MΩ τo kΩ); the partial removal of the electrical polarization effects and the delocalized ionic charge hopping mechanisms in conductivity; the increase of the free ionic diffusion mobility and Debye lengths. Notably, electrical transport is influenced by both the chemical features and the steric hindrance in the ILs as well as the specific type of melanin employed. These factors contribute to the high order correlation between free ionic charge densities and their corresponding Debye lengths. Consequently, our findings suggest that for these complex systems, an improved model extending beyond a simplified electrostatic interaction mechanism is required. Ionic liquid ; Chemistry ; Solubility ; Ionic bonding ; Chemical physics ; Steric effects ; Ion ; Organic chemistry Conducting polymers and applications ; Ionic liquids properties and applications ; Advanced Chemical Sensor Technologies
Authors: Wan‐Lu Li | Jordan Burkhardt
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

AnB<sub>8</sub><sup>−</sup>: borozene complexes with monovalent actinide In light of recently reported monovalent lanthanide in borozene complexes LnB<sub>8</sub><sup>-</sup> (Ln = La, Pr, Tb, Tm, Yb), the corresponding AnB<sub>8</sub><sup>-</sup> (An = Ac, Pa, Bk, Md, No) actinide species within the same group were theoretically investigated in respect of oxidation state, stability, electronic structure and chemical bonding pattern. Our investigations reveal the feasibility of actinides, especially for the late actinide borozene compounds (BkB<sub>8</sub><sup>-</sup>, MdB<sub>8</sub><sup>-</sup>, NoB<sub>8</sub><sup>-</sup>) adopting a monovalent oxidation state of +I, a phenomenon fine-tuned by the doubly aromatic borozene B<sub>8</sub><sup>2-</sup>. Early actinides (AcB<sub>8</sub><sup>-</sup>, PaB<sub>8</sub><sup>-</sup>) however exhibit a tendency towards higher trivalent oxidation states. Actinide ; Radiochemistry ; Chemistry ; Physics ; Nuclear physics Radioactive element chemistry and processing ; Rare-earth and actinide compounds ; Inorganic Chemistry and Materials
Authors: Erik Weiand | Peter H. Koenig | F. Rodríguez-Ropero | Yuri Roiter | Stefano Angioletti‐Uberti | Daniele Dini | James P. Ewen
Source: Langmuir (article, 2024-04-04)
Field: Chemistry — Organic Chemistry

Boundary Lubrication Performance of Polyelectrolyte–Surfactant Complexes on Biomimetic Surfaces Aqueous mixtures of oppositely charged polyelectrolytes and surfactants are useful in many industrial applications, such as shampoos and hair conditioners. In this work, we investigate the friction between biomimetic hair surfaces in the presence of adsorbed complexes formed from cationic polyelectrolytes and anionic surfactants in an aqueous solution. We apply nonequilibrium molecular dynamics (NEMD) simulations using the coarse-grained MARTINI model. We first developed new MARTINI parameters for cationic guar gum (CGG), a functionalized, plant-derived polysaccharide. The complexation of CGG and the anionic surfactant sodium dodecyl sulfate (SDS) on virgin and chemically damaged biomimetic hair surfaces was studied using a sequential adsorption approach. We then carried out squeeze-out and sliding NEMD simulations to assess the boundary lubrication performance of the CGG-SDS complex compressed between two hair surfaces. At low pressure, we observe a synergistic friction behavior for the CGG-SDS complex, which gives lower shear stress than either pure CGG or SDS. Here, friction is dominated by viscous dissipation in an interfacial layer comprising SDS and water. At higher pressures, which are probably beyond those usually experienced during hair manipulation, SDS and water are squeezed out, and friction increases due to interdigitation. The outcomes of this work are expected to be beneficial to fine-tune and screen sustainable hair care formulations to provide low friction and therefore a smooth feel and reduced entanglement. Polyelectrolyte ; Aqueous solution ; Pulmonary surfactant ; Sodium dodecyl sulfate ; Cationic polymerization ; Adsorption ; Chemical engineering ; Chemistry ; Lubrication ; Materials science ; Polymer ; Composite material ; Polymer chemistry ; Chromatography ; Organic chemistry Surfactants and Colloidal Systems ; Advancements in Transdermal Drug Delivery ; Hydrogels: synthesis, properties, applications
Authors: Kaiyu Yang | Danning Ma | Kai Guo | Yi Chang | Jiye Zhang | Yusong Du | Jing-Tai Zhao
Source: Solid State Sciences (article, 2024-07-22)
Field: Materials Science — Materials Chemistry

Unveiling the potential of Ag2S-based full-inorganic flexible thermoelectric devices for temperature sensors Thermoelectric effect ; Nanotechnology ; Materials science ; Thermoelectric materials ; Seebeck coefficient ; Optoelectronics ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Bin Xiao | Yang He | Jian-Bo Li | Jun Wang
Source: ACS Applied Energy Materials (article, 2024-09-18)
Field: Materials Science — Materials Chemistry

High-Density Arrangement of Nanoscale Regions with Tellurium Interstitial Atoms and Silver/Copper Vacancies in AgCuTe Thermoelectric Materials The rigid crystalline sublattice of Te ions in AgCuTe provides an effective electrical transport channel, enabling AgCuTe to exhibit good electrical properties. However, the appearance of vacancies or interstitial atoms within the Te2– rigid anionic framework poses significant challenges both theoretically and experimentally. Here, we are the first to discover the existence of localized Tei, VCu, and VAg multiple defects in the AgCuTe phase, as well as a highly ordered arrangement of VCu in the Cu2Te phase of AgCuTe1–z samples, by only fine-tuning the Te stoichiometric ratio. The formation of these localized defects arises from the excess precipitation of Ag and Cu during the process, which enhances phonon scattering and reduces thermal conductivity. Simultaneously, the total cation content in AgCuTe1–z samples increases relative to the anion, thereby optimizing total intrinsic vacancies and carrier concentration. As a result, there is a 311% increase in the power factor and a 44% decrease in the lattice thermal conductivity at room temperature, leading to a 54% net increase in ZT compared to that of pristine AgCuTe. This approach is expected to be a universal modification strategy for enhancing the thermoelectric properties of other Te-based anionic framework superionic conductor materials. Tellurium ; Copper ; Thermoelectric effect ; Materials science ; Nanoscopic scale ; Thermoelectric materials ; Condensed matter physics ; Nanotechnology ; Metallurgy ; Composite material ; Thermodynamics ; Physics ; Thermal conductivity Advanced Thermoelectric Materials and Devices ; Advanced Thermodynamics and Statistical Mechanics ; Chalcogenide Semiconductor Thin Films
Authors: Batool A. Abusaleh | Amani Kraishan | Z. M. Elimat | Islam Abu Karaki | Ruba I. Alzubi | Hassan K. Juwhari
Source: Radiation Physics and Chemistry (article, 2024-10-30)
Field: Materials Science — Polymers and Plastics

Effect of gamma radiation on the optical properties of PMMA composites with varying Al concentrations Composite material ; Radiation ; Materials science ; Optics ; Physics Polymer Nanocomposite Synthesis and Irradiation ; Glass properties and applications ; Radiation Shielding Materials Analysis
Authors: Feng Tao | Xiang Li | Gang Li | Xinglin Luo | Xingwang Liu | Kun Zhang | Xiaoxia Jia | Yingge Wang | Wei Sun | Kaiying Wang
Source: Journal of Energy Storage (article, 2024-10-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A low-cost PAN-b-PEG-b-PAN/TEABF4 gel electrolyte for flexible all-solid-state supercapacitors Supercapacitor ; PEG ratio ; Electrolyte ; Solid-state ; Chemical engineering ; Materials science ; Chemistry ; Nanotechnology ; Electrode ; Electrochemistry ; Business ; Engineering ; Finance ; Physical chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Roman Atanasov | Rǎzvan Hirian | Rareș Bortnic | Gabriela Souca | Ádám Szatmári | Lucian Barbu–Tudoran | Iosif Grigore Deac
Source: Journal of Alloys and Compounds (article, 2024-08-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Near-room-temperature magnetic properties and magnetocaloric effect of polycrystalline and nano-scale manganites Pr(0.65-x)NdxSr0.35MnO3 (x ≤ 0.35) Magnetic refrigeration ; Crystallite ; Materials science ; Condensed matter physics ; Manganite ; Nano- ; Scale of temperature ; Magnetization ; Metallurgy ; Thermodynamics ; Ferromagnetism ; Magnetic field ; Composite material ; Physics Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Magnetic Properties of Alloys
Authors: Chenyang Bian | Ting Wang | Xuanyu Zhu | Haozhe Liu | Yang Yue | Lifang Chen | Guohao Wang | Wenlong Huang | Xue Yu | S. F. Yu
Source: ACS Applied Materials & Interfaces (article, 2024-10-15)
Field: Materials Science — Materials Chemistry

Opto/Thermoresponsive Multimode Luminescence in Eu- and Er-Activated CaF<sub>2</sub> Phosphor for High-Security Anticounterfeiting As the landscape of information storage and security continues to evolve, the deployment of sophisticated anticounterfeiting strategies with robust security features and multimodal luminescent capabilities becomes imperative. In this work, Eu<sup>3+</sup> and Er<sup>3+</sup> ions are codoped into CaF<sub>2</sub> phosphors to achieve multimodel optical output. The self-reduction of Eu<sup>3+</sup> within the CaF<sub>2</sub> matrix gives rise to the coexistence of Eu<sup>3+</sup> and Eu<sup>2+</sup> ions, which manifests as a color transition from orange to blue as the excitation wavelength is varied from 300 to 335 nm. Moreover, the distinct temperature-dependent behaviors of Eu<sup>3+</sup> and Eu<sup>2+</sup> ions underscore the material's visible temperature-sensitive luminescence properties, characterized by remarkable thermal sensitivity (<i>S</i><sub>a</sub> = 0.0156 K<sup>-1</sup>, <i>S</i><sub>r</sub> = 0.83%K<sup>-1</sup>). Additionally, the strategic introduction of Er<sup>3+</sup> ions adds an extra dimension, enabling the realization of color-tunable upconversion luminescence through the fine-tuning of Er<sup>3+</sup> concentration. This synergistic integration culminates in the establishment of an efficient three-path authentication model within the CaF<sub>2</sub> host matrix, facilitating a dynamic multicolor response to changes in the excitation wavelength and temperature. By harnessing these diverse luminescent modalities, the study delivers a versatile and potent anticounterfeiting solution, advancing the frontiers of information security. Phosphor ; Materials science ; Luminescence ; Optoelectronics ; Nanotechnology Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Terahertz technology and applications
Authors: Arno de Reviere | Jean‐Pierre Gilson | Valentin Valtchev | Joris Thybaut | Maarten K. Sabbe | An Verberckmoes
Source: Applied Catalysis B: Environmental (article, 2024-06-29)
Field: Chemistry — Inorganic Chemistry

Enhancing the catalytic performance of H-ZSM-5 in bio n-butanol dehydration by zeolite crystal engineering Dehydration ; Zeolite ; ZSM-5 ; Catalysis ; Butanol ; Crystal (programming language) ; n-Butanol ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Ethanol ; Engineering ; Biochemistry ; Computer science Zeolite Catalysis and Synthesis ; Catalysis for Biomass Conversion ; Mesoporous Materials and Catalysis
Authors: Ruvimbo Gadaga | Zivani Varanaraja | James Lefley | Timo Rheinberger | Frederik R. Wurm | C. Remzi Becer
Source: Macromolecules (article, 2024-10-07)
Field: Materials Science — Biomaterials

Degradable Polymer Architectures Based on Polyphosphonate, Poly(2-oxazoline), and Poly(2-oxazine) Degradable polymers are vital, as they reduce environmental impact, conserve resources, and offer biocompatibility for medical applications. Polyphosphoesters (PPE) contain ester bonds in the backbone that enable hydrolytic degradation and are compatible with biological systems. Due to this advantage, PPE have been extensively studied, with efforts to also combine it with other polymer classes. In this study, we demonstrate the successful use of poly(2-oxazoline)s (POx) and poly(2-oxazine)s (POz) as macroinitiators for the ring-opening polymerization of 2-ethyl-2-oxo-1,3,2-dioxaphospholane (EtPPn). POx and POz have been gaining emerging attention in both industrial and biological applications due to their unparalleled synthetic versatility. Therefore, by combination of PPE with this polymer class, the degradability of the former and the unique properties of POx and POz can be exploited for numerous applications. We present a library of novel water-soluble block copolymers and polymeric brushes that combine poly(2-ethyl-2-oxo-1,3,2-dioxaphospholane) (PEtPPn), poly(2-ethyl-2-oxazoline) (PEtOx), and poly(2-n-pentanol-2-oxazine) (POzOH). The accelerated degradation of the copolymers is assessed by hydrolysis experiments at pH 11.2 and pH 8.8. The study illustrates that the degradation rate of these novel architectures is modifiable and can be adjusted accordingly to suit different applications. Oxazoline ; Polymer chemistry ; Polymer ; Polymer science ; Materials science ; Chemistry ; Chemical engineering ; Organic chemistry biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers
Authors: Gina Vasile Scăețeanu | Cătălin Maxim | Mihaela Badea | Rodica Olar
Source: Molecules (review, 2024-08-15)
Field: Chemistry — Inorganic Chemistry

An Overview of Various Applications of Cadmium Carboxylate Coordination Polymers This review highlights the most recent applications of Cd(II)-carboxylate-based coordination polymers (Cd(II)-CBCPs), such as sensors, catalysts, and storage materials, in comparison with those of Zn(II) counterparts. A wide range of species with luminescence properties were designed by using proper organic fluorophores, especially a carboxylate bridging ligand combined with an ancillary N-donor species, both with a rigid structure. These characteristics, combined with the arrangement in Cd(II)-CBCPs' structure and the intermolecular interaction, enable the sensing behavior of a plethora of various inorganic and organic pollutants. In addition, the Lewis acid behavior of Cd(II) was investigated either in developing valuable heterogeneous catalysts in acetalization, cyanosilylation, Henry or Strecker reactions, Knoevenagel condensation, or dyes or drug elimination from wastewater through photocatalysis. Furthermore, the pores structure of such derivatives induced the ability of some species to store gases or toxic dyes. Applications such as in herbicides, antibacterials, and electronic devices are also described together with their ability to generate nano-CdO species. Cadmium ; Carboxylate ; Polymer ; Coordination complex ; Nanotechnology ; Chemistry ; Materials science ; Organic chemistry ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Crystal structures of chemical compounds
Authors: Diana Cavalli | Jérôme Waser
Source: Organic Letters (article, 2024-05-13)
Field: Chemistry — Organic Chemistry

Organic Dye Photocatalyzed Synthesis of Functionalized Lactones and Lactams via a Cyclization–Alkynylation Cascade An organic dye photocatalyzed lactonization-alkynylation of easily accessible homoallylic cesium oxalates using ethynylbenziodoxolone (EBX) reagents has been developed. The reaction gave access to valuable functionalized lactones and lactams in up to 88% yield via the formation of two new C-C bonds. The transformation was carried out on primary, secondary, and tertiary homoallylic alcohols and primary homoallylic amines and could be applied to the synthesis of spirocyclic compounds as well as fused and bridged bicyclic lactones. Chemistry ; Alkynylation ; Reagent ; Yield (engineering) ; Primary (astronomy) ; Combinatorial chemistry ; Bicyclic molecule ; Cascade ; Organic synthesis ; Cascade reaction ; Organic chemistry ; Catalysis Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Sulfur-Based Synthesis Techniques
Authors: Yixuan Yuan | C. N. Tyson | Annika Szyniec | Samuel M. J. Agro | Tara N. Tavakol | Alexander M. Harmon | DessaRae Lampkins | L. T. Pearson | Jerald E. Dumas | Lakeshia J. Taite
Source: Gels (article, 2024-01-29)
Field: Materials Science — Biomaterials

Bioactive Polyurethane–Poly(ethylene Glycol) Diacrylate Hydrogels for Applications in Tissue Engineering Polyurethanes (PUs) are a highly adaptable class of biomaterials that are among some of the most researched materials for various biomedical applications. However, engineered tissue scaffolds composed of PU have not found their way into clinical application, mainly due to the difficulty of balancing the control of material properties with the desired cellular response. A simple method for the synthesis of tunable bioactive poly(ethylene glycol) diacrylate (PEGDA) hydrogels containing photocurable PU is described. These hydrogels may be modified with PEGylated peptides or proteins to impart variable biological functions, and the mechanical properties of the hydrogels can be tuned based on the ratios of PU and PEGDA. Studies with human cells revealed that PU-PEG blended hydrogels support cell adhesion and viability when cell adhesion peptides are crosslinked within the hydrogel matrix. These hydrogels represent a unique and highly tailorable system for synthesizing PU-based synthetic extracellular matrices for tissue engineering applications. Self-healing hydrogels ; Ethylene glycol ; Tissue engineering ; Polyurethane ; Materials science ; Extracellular matrix ; Adhesion ; Cell adhesion ; Scaffold ; Chemical engineering ; Nanotechnology ; Biomedical engineering ; Polymer chemistry ; Chemistry ; Composite material ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Hydrogels: synthesis, properties, applications
Authors: Benjamin Spitzbarth | Rienk Eelkema
Source: Cell Reports Physical Science (article, 2024-05-30)
Field: Materials Science — Polymers and Plastics

Properties and applications of dynamic covalent ureas Dynamic covalent (DCv) ureas are highly diverse chemical moieties and have become one of the most used motifs in self-healing materials and beyond. This review summarizes the historical development, properties, and applications of DCv ureas in different fields of organic chemistry, materials chemistry, and biomedical applications and provides guidance on the design of different DCv ureas depending on stability and dynamicity requirements. Covalent bond ; Dynamic covalent chemistry ; Chemistry ; Computer science ; Organic chemistry ; Molecule Polymer composites and self-healing ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis
Authors: Júlia Didier Pedrosa de Amorim | Kuotian Liao | Aban Mandal | Andréa Fernanda de Santana Costa | Eleftheria Roumeli | Leonie Asfora Sarubbo
Source: Polymers (article, 2024-10-28)
Field: Materials Science — Biomaterials

Impact of Carbon Source on Bacterial Cellulose Network Architecture and Prolonged Lidocaine Release The biosynthesis of bacterial cellulose (BC) is significantly influenced by the type of carbon source available in the growth medium, which in turn dictates the material's final properties. This study systematically investigates the effects of five carbon sources-raffinose (C<sub>18</sub>H<sub>32</sub>O<sub>16</sub>), sucrose (C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>), glucose (C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>), arabinose (C<sub>5</sub>H<sub>10</sub>O<sub>5</sub>), and glycerol (C<sub>3</sub>H<sub>8</sub>O<sub>3</sub>)-on BC production by <i>Komagataeibacter hansenii</i>. The varying molecular weights and structural characteristics of these carbon sources provide a framework for examining their influence on BC yield, fiber morphology, and network properties. BC production was monitored through daily measurements of optical density and pH levels in the fermentation media from day 1 to day 14, providing valuable insights into bacterial growth kinetics and cellulose synthesis rates. Scanning electron microscopy (SEM) was used to elucidate fibril diameter and pore size distribution. Wide-angle X-ray scattering (WAXS) provided a detailed assessment of crystallinity. Selected BC pellicles were further processed via freeze-drying to produce a foam-like material that maximally preserves the natural three-dimensional structure of BC, facilitating the incorporation and release of lidocaine hydrochloride (5%), a widely used local anesthetic. The lidocaine-loaded BC foams exhibited a sustained and controlled release profile over 14 days in simulated body fluid, highlighting the importance of the role of carbon source selection in shaping the BC network architecture and its impact on drug release profile. These results highlight the versatility and sustainability of BC as a platform for wound healing and drug delivery applications. The tunable properties of BC networks provide opportunities for optimizing therapeutic delivery and improving wound care outcomes, positioning BC as an effective material for enhanced wound management strategies. Bacterial cellulose ; Chemical engineering ; Crystallinity ; Materials science ; Cellulose ; Drug delivery ; Carbon fibers ; Lidocaine Hydrochloride ; Cellulose fiber ; Polymer ; Chemistry ; Composite material ; Nanotechnology ; Lidocaine Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Pickering emulsions and particle stabilization