jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sandra Fusco | Stefano Luigi Oscurato | Marcella Salvatore | Francesco Reda | Sara Moujdi | Michael De Oliveira | Antonio Ambrosio | Roberto Centore | Fabio Borbone
Source: Chemistry of Materials (article, 2023-04-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Efficient High-Refractive-Index Azobenzene Dendrimers Based on a Hierarchical Supramolecular Approach Real-time manipulation of light in a diffractive optical element made with an azomaterial, through the light-induced reconfiguration of its surface based on mass transport, is an ambitious goal that may enable new applications and technologies. The speed and the control over photopatterning/reconfiguration of such devices are critically dependent on the photoresponsiveness of the material to the structuring light pattern and on the required extent of mass transport. In this regard, the higher the refractive index (RI) of the optical medium, the lower the total thickness and inscription time can be. In this work, we explore a flexible design of photopatternable azomaterials based on hierarchically ordered supramolecular interactions, used to construct dendrimer-like structures by mixing specially designed sulfur-rich, high-refractive-index photoactive and photopassive components in solution. We demonstrate that thioglycolic-type carboxylic acid groups can be selectively used as part of a supramolecular synthon based on hydrogen bonding or readily converted to carboxylate and participate in a Zn(II)-carboxylate interaction to modify the structure of the material and fine-tune the quality and efficiency of photoinduced mass transport. Compared with a conventional azopolymer, we demonstrate that it is possible to fabricate high-quality, thinner flat diffractive optical elements to reach the desired diffraction efficiency by increasing the RI of the material, achieved by maximizing the content of high molar refraction groups in the chemical structure of the monomers. Supramolecular chemistry ; Azobenzene ; Dendrimer ; Materials science ; Refractive index ; Control reconfiguration ; Optoelectronics ; Nanotechnology ; Chemistry ; Polymer ; Crystallography ; Polymer chemistry ; Composite material ; Crystal structure ; Computer science Liquid Crystal Research Advancements ; Dendrimers and Hyperbranched Polymers ; Photochromic and Fluorescence Chemistry
Authors: Or Eivgi | Alexis C. Ravenscroft | Suzanne A. Blum
Source: Journal of the American Chemical Society (article, 2023-01-23)
Field: Chemistry — Organic Chemistry

Imaging Block-Selective Copolymer Solvation Understanding individual-block solvation in self-assembled block copolymer systems is experimentally difficult, but this solvation underpins the assembly and disassembly observed at the bulk scale. Here, covalently attached viscosity-sensitive molecular rotors for fluorescence lifetime imaging microscopy uncover and quantitatively elucidate previously undisclosed differential block-selective responses toward solvation changes upon addition of DMSO and THF to self-assembled ROMP-based amphiphilic block copolymers. The sensitivity of this method provides unique information on block-selective solvent-triggered assembly and disassembly mechanisms, revealing behaviors invisible to or with superior sensitivity to traditional <sup>1</sup>H NMR spectroscopy. These experiments demonstrate an analytical method and provide a granular mechanistic understanding, both suitable for fine tuning block copolymer assembly and disassembly processes. Solvation ; Chemistry ; Copolymer ; Amphiphile ; Block (permutation group theory) ; Self-assembly ; Nanotechnology ; Solvent ; Chemical physics ; Polymer chemistry ; Polymer ; Organic chemistry ; Materials science Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly ; Machine Learning in Materials Science
Authors: Shuo Liu | Hongyun Chen | Xiaoyun Wu | Haixin Ding | Shengxian Xu | Yaqian Wu | Yibo Wang | Feng Zhao
Source: Journal of Molecular Structure (article, 2023-08-24)
Field: Chemistry — Organic Chemistry

Luminescent four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing the pyridyl-imidazolylidene ligand Chemistry ; Carbene ; Time-dependent density functional theory ; Ligand (biochemistry) ; Denticity ; Density functional theory ; Luminescence ; Photochemistry ; Photoluminescence ; Copper ; Crystallography ; Metal ; Computational chemistry ; Organic chemistry ; Catalysis N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Organic Light-Emitting Diodes Research ; Catalytic Cross-Coupling Reactions
Authors: Thomas Onfroy | Zhengxing Qin | Sandra Casale | Valentin Valtchev
Source: Microporous and Mesoporous Materials (article, 2023-08-12)
Field: Chemistry — Inorganic Chemistry

Optimization of ammonium fluoride route to hierarchical ZSM-5 zeolites Microporous material ; Physisorption ; Mesoporous material ; ZSM-5 ; Materials science ; Chemical engineering ; Etching (microfabrication) ; Catalysis ; Molecular sieve ; Characterization (materials science) ; Softening ; Fluoride ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Composite material ; Organic chemistry ; Layer (electronics) Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Se Min Park | Min‐Soo Kim | Seon-Gyu Kim | Sangha Shin | Byeongho Ahn | Sung-Soo Ryu | Jaehun Cho | Yunsang Kwak
Source: Materials Letters (article, 2023-11-11)
Field: Materials Science — Ceramics and Composites

Numerical investigation of heat transfer in aluminum nitride ceramics with engineered microstructures Materials science ; Microstructure ; Ceramic ; Thermal conductivity ; Nitride ; Thermal conduction ; Aluminium ; Composite material ; Heat transfer ; Grain boundary ; Finite element method ; Crystallite ; Metallurgy ; Thermodynamics ; Layer (electronics) Advanced ceramic materials synthesis ; Thermal properties of materials ; Metal and Thin Film Mechanics
Authors: Alexey I. Volkov | Р. В. Апраксин
Source: Polymers (article, 2023-05-26)
Field: Materials Science — Polymers and Plastics

Hofmeister Series for Conducting Polymers: The Road to Better Electrochemical Activity? Poly-3,4-ethylenedioxythiophene:polystyrene sulfonate (PEDOT:PSS) is a widely used conducting polymer with versatile applications in organic electronics. The addition of various salts during the preparation of PEDOT:PSS films can significantly influence their electrochemical properties. In this study, we systematically investigated the effects of different salt additives on the electrochemical properties, morphology, and structure of PEDOT:PSS films using a variety of experimental techniques, including cyclic voltammetry, electrochemical impedance spectroscopy, operando conductance measurements and in situ UV-VIS spectroelectrochemistry. Our results showed that the electrochemical properties of the films are closely related to the nature of the additives used and allowed us to establish a probable relationship with the Hofmeister series. The correlation coefficients obtained for the capacitance and Hofmeister series descriptors indicate a strong relationship between the salt additives and the electrochemical activity of PEDOT:PSS films. The work allows us to better understand the processes occurring within PEDOT:PSS films during modification with different salts. It also demonstrates the potential for fine-tuning the properties of PEDOT:PSS films by selecting appropriate salt additives. Our findings can contribute to the development of more efficient and tailored PEDOT:PSS-based devices for a wide range of applications, including supercapacitors, batteries, electrochemical transistors, and sensors. PEDOT:PSS ; Conductive polymer ; Hofmeister series ; Polystyrene sulfonate ; Materials science ; Cyclic voltammetry ; Electrochemistry ; Dielectric spectroscopy ; Salt (chemistry) ; Chemical engineering ; Nanotechnology ; Polymer ; Supercapacitor ; Chemistry ; Organic chemistry ; Electrode ; Composite material ; Physical chemistry Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials
Authors: P S Ebin | Jeetu S. Babu
Source: Applied Nanoscience (article, 2023-11-16)
Field: Materials Science — Materials Chemistry

Effects of length, diameter, and doping on the thermal transport in carbon nanotubes: a molecular dynamics study Thermal conductivity ; Materials science ; Carbon nanotube ; Phonon ; Nanoelectromechanical systems ; Molecular dynamics ; Doping ; Vacancy defect ; Nanotechnology ; Phonon scattering ; Nanochemistry ; Thermal ; Chemical physics ; Optoelectronics ; Composite material ; Condensed matter physics ; Computational chemistry ; Thermodynamics ; Chemistry ; Nanoparticle Thermal properties of materials ; Carbon Nanotubes in Composites ; Advanced Thermoelectric Materials and Devices
Authors: Elnaz Marzi Khosrowshahi | Roghayeh Hassanpour Sabet | Mohammad Reza Afshar Mogaddam | Maryam Khoubnasabjafari | Vahid Jouyban‐Gharamaleki | Maryam Rayatpisheh | Amir Anushiravani | Reza Ghanbari | Abolghasem Jouyban
Source: Journal of Pharmaceutical and Biomedical Analysis (article, 2023-11-04)
Field: Chemistry — Spectroscopy

Carbonized aerogel/ZnO-based dispersive solid phase extraction of daclatasvir and sofosbuvir from biological samples prior to liquid chromatography–tandem mass spectrometry Daclatasvir ; Chemistry ; Chromatography ; Solid phase extraction ; Sofosbuvir ; Extraction (chemistry) ; Mass spectrometry ; Liquid chromatography–mass spectrometry ; Tandem mass spectrometry ; High-performance liquid chromatography ; Ribavirin Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Pharmacogenetics and Drug Metabolism
Authors: Kun-Hao Luo | Minsi Yan | Chen-An Chang | Chih-Wei Weng | Jui‐Ming Yeh
Source: Polymers (article, 2023-04-25)
Field: Chemistry — Spectroscopy

Effect of Silicone Modifier on the Physical Properties of Flexible Silica Aerogels Research on the development of flexible silica aerogels (FSAs) has been ongoing due to their excellent thermal insulation, low density, and high elasticity. However, the physical properties of FSAs, such as density, thermal conductivity, mechanical strength, and surface wettability, are highly dependent on the preparation conditions. To achieve the desired properties of FSAs for various applications, it is necessary to develop a method to fine-tune their physical properties. In this paper, two modifiers of methyltrimethoxysilane (MTMS)/trimethylethoxysilane (TMES) were employed to fine-tune the bulk density of a series of flexible silica aerogels (FSAs), reflecting a series of FSAs with fine-tunable physical properties. First, the precursor was synthesized by a click reaction between vinyltrimethoxysilane (VTMS) and 2,2' (ethylenedioxy) diethanethiol (EDDET). The VTMS, EDDET, and the as-prepared precursor were characterized by FT-IR and NMR spectroscopy. Subsequently, the precursor was converted into a series of FSAs (denoted by FSA, FSA-M, and FSA-T) through conventional sol-gel reactions with/without MTMS/TMES. Chemical structures of synthesized FSAs were confirmed by <sup>13</sup>C and <sup>29</sup>Si solid-state NMR spectroscopy. The porous structure of FSAs was identified by BET and SEM, respectively. Physical properties, such as thermal conductivity, mechanical strength, and surface wettability of FSAs were determined by a Hot Disk, durometer/DMA in compression mode, and contact angle measurements, respectively. This study found FSAs containing none, 1 wt%, 5 wt%, and 10 wt% of MTMS increase the density of FSAs from 0.419 g/cm<sup>3</sup> (FSA), 0.423 g/cm<sup>3</sup> (FSA-M1), 0.448 g/cm<sup>3</sup> (FSA-M5), and 0.456 g/cm<sup>3</sup> (FSA-M10). It should be noted that the thermal conductivity, surface hardness, bulk mechanical strength, and hydrophobicity of FSA-Ms of increasing MTMS loading were all found to show a rising trend, while FSA-Ts exhibited lower density. FSA-T10 exhibited lower thermal conductivity, surface hardness, and bulk mechanical strength as compared to FSA. However, it was found to show higher hydrophobicity as compared to that of FSA. Methyltrimethoxysilane ; Materials science ; Wetting ; Contact angle ; Chemical engineering ; Porosity ; Thermal conductivity ; Composite material Aerogels and thermal insulation ; Silicone and Siloxane Chemistry ; Surface Modification and Superhydrophobicity
Authors: Hridoy Jyoti Bora | Palash Jyoti Boruah | Parismita Kalita | Gautomi Gogoi | H. Bailung | Neelotpal Sen Sarma | Anamika Kalita
Source: Chemistry - A European Journal (article, 2023-04-27)
Field: Materials Science — Materials Chemistry

Enabling Ultrahigh Surface Area of Covalently‐linked Organic Framework for Boosted CO<sub>2</sub> Capture: An Air Liquid Interfacial Plasma as Post‐furnishing Protocol The cognitive intent of a highly ordered and robust adsorbent is extremely sensible and, in this context, Covalent Organic Framework (COF) materials have significantly burgeoned their scope in diverse applications. Herein, a simple time-competent hydrothermal procedure is presented to construct a covalent framework with an ultrahigh surface area of 1428 m<sup>2</sup> /g that shows active adsorption of carbon dioxide (CO<sub>2</sub> ) at variable temperature ranges. Moreover, a facile scalably controlled post-synthetic air liquid interfacial plasma (ALIP) induced protocol is substantiated that explicitly amplifies the surface area of the pristine framework even to a higher value of 2051 m<sup>2</sup> /g. The post-synthetic plasma approach presented here led to the rapid enhancement of the surface area of the pristine COF by 43 %, which concurrently advances the CO<sub>2</sub> uptake up to 67 %. Hence, the current study may open up a new frontier in the design as well as fine-tune the properties of the covalent framework that unfolds the advanced outlook in addressing the challenges of CO<sub>2</sub> capture. Covalent bond ; Context (archaeology) ; Covalent organic framework ; Scope (computer science) ; Adsorption ; Plasma ; Surface modification ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Environmental science ; Computer science ; Organic chemistry ; Physics ; Engineering ; Geology Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies
Authors: Wan‐Ting Chiu | Masaki Tahara | Hideki Hosoda
Source: ISIJ International (review, 2023-07-14)
Field: Materials Science — Materials Chemistry

A Review of Investigations on Microstructure and Mechanical Properties of the Present Achievements of the Ti-Au-based Shape Memory Alloys Owing to the worldwide growth of aging population, the biomedical materials, such as implantation materials, are greatly demanded in these decades. Shape memory alloys (SMAs) and superelastic (SE) alloys, whose shape deformation could be manipulated by controlling the stress and temperature applied, are considered as promising materials to practice the biomedical applications. In this article, the β-Titanium (β-Ti) alloys were chosen for their high biocompatibility and appropriate shape deformation behaviors. First, Gold (Au) element was chosen as the tailoring element to functionalize the β-Ti alloys for its high X-ray contrast, which is a crucial prerequisite for the biomedical materials. Second, to impose the phase transformation temperature to be around the human body temperature, various transition metals were examined and introduced into the Ti-Au-based alloys. Based on the screening results of the transition metals, chromium (Cr) was determined to be the addition element. To further enhance the X-ray contrast and biocompatibility as well as conduct the fine-tune of phase stability of the Ti-Au-Cr-based alloys, Tantalum (Ta), which possesses high X-ray contrast and excellent biocompatibility, was served as the fourth element in this system and its addition concentration was optimized. Besides to the selection of the elements, the annealing temperature and annealing time length were both investigated to optimize the transformation temperature, phase stability, and microstructures. It was found that the Ti-4Au-5Cr-5Ta alloy, which was annealed at 1073 K for 1.8 and 3.6 ks performed a room temperature superelasticity, showed almost 100% shape recovery upon unloading. Pseudoelasticity ; Materials science ; Biocompatibility ; Annealing (glass) ; Shape-memory alloy ; Microstructure ; Tantalum ; Alloy ; Metallurgy ; Titanium alloy ; Titanium ; Composite material ; Nanotechnology ; Martensite Titanium Alloys Microstructure and Properties ; Shape Memory Alloy Transformations ; Bone Tissue Engineering Materials
Authors: Nicholas Mondinos | Mohammednoor Altarawneh | Amun Amri | Willey Yun Hsien Liew | Gérrard Eddy Jai Poinern | Zhong‐Tao Jiang
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Monatomic reactions with single vacancy monolayer h-BN: DFT studies Hexagonal boron nitride (h-BN) has been widely utilized in various strategic applications. Fine-tuning properties of BN towards the desired application often involves ad-atom adsorption of modifying its geometries through creating surface defects. This work utilizes accurate DFT computations to investigate adsorption of selected 1st and 2nd row elements (H, Li, C, O, Al, Si, P, S) of the periodic table on various structural geometries of BN. The underlying aim is to assess the change in key electronic properties upon the adsorption process. In addition to the pristine BN, B and N vacancies were comprehensively considered and a large array of properties (<i>i.e.</i>, atomic charges, adsorption energies, density of states) were computed and contrasted among the eight elements. For instance, we found that the band gap to vary between 0.33 eV (in case of Li) and 4.14 eV (in case of P). Likewise, we have illustrated that magnetic contribution to differ substantially depending on the adatom adsorbents. Results from this work has also lays a theoretical foundation for the use of decorated and defected BN as a chemical sensor for CO gases. Monatomic ion ; Vacancy defect ; Chemisorption ; Hexagonal boron nitride ; Monolayer ; Materials science ; Boron nitride ; Boron ; Atom (system on chip) ; Crystallography ; Sulfur ; Chemical physics ; Computational chemistry ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Physical chemistry ; Graphene ; Metallurgy ; Organic chemistry ; Adsorption Graphene research and applications ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research
Authors: Joana Lopes | Paula Ferreira | Manuel A. Coimbra | Idalina Gonçalves
Source: LWT (article, 2023-10-01)
Field: Materials Science — Biomaterials

Influence of glycerol, eggshells, and genipin on hydrophobicity and rigidity of antioxidant locust bean milling dust-derived bioplastics Locust bean milling dust (LBMD) is an agrifood byproduct rich in proteins and polysaccharides able to form hydrophilic, flexible, and antioxidant bioplastics. Aiming a broad application for LBMD-based bioplastics, in this work, it was hypothesized that glycerol, milled eggshells, or genipin amount fine-tuning can originate rigid and hydrophobic antioxidant LBMD-based materials. With 20 g/100 g glycerol, the films became more 10-fold stiff (Young's modulus of 253 MPa), 1.7-fold hydrophobic (water contact angle of 109°), and 22-fold resistant to water vapor (5 pg/Pa.s.m) than pristine films (Young's modulus of 26 MPa, water contact angle of 64°, and water vapor permeability of 109 pg/Pa.s.m), keeping their yellowish color and transparency. Apart from stiffness that did not change, this profile was also evidenced when 1 g/100 g milled eggshells were incorporated, increasing hydrophobicity 1.5 times and decreasing water vapor permeability 1.6 times. The use of 0.03 g/100 g genipin conferred a blue color to LBMD-based bioplastics and more 5-fold rigidity, 1.7-fold hydrophobicity, and 2.2-fold water vapor barrier. Therefore, rigid, water tolerant, and antioxidant LBMD-based bioplastics can be developed by tailoring glycerol, milled eggshells, or genipin amount, with 20 g/100 g glycerol or 0.03 g/100 g genipin as best conditions to improve these features. Bioplastic ; Contact angle ; Glycerol ; Genipin ; Chemical engineering ; Chemistry ; Pullulan ; Materials science ; Organic chemistry ; Composite material ; Polysaccharide ; Chitosan ; Waste management Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: Mostakim SK | Salini Kar | Jayant K. Dewangan | Mithun Chowdhury
Source: Dalton Transactions (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Engineering linker defects in functionalized UiO-66 MOF nanoparticles for oil-in-water Pickering emulsion stabilization Designing metal-organic framework (MOF)-based solid nanoparticles to stabilize Pickering emulsions by fine-tuning their hydrophobicity and lipophobicity is vital for essential applications and fundamental understanding. We demonstrate <i>in situ</i> grafting of palmitic acid in UiO-66 MOF through its linker defects. Our designed and activated nanoparticles (denoted as UP') stabilized the Pickering emulsions of <i>n</i>-heptane-in-water. Furthermore, we showed how UP' stabilized emulsion droplets disperse in media by covering each tiny droplet with a nanoscale layer made of UP'. To support our claim, we carried out the freeze-drying process to remove the liquid part from the emulsion, leaving behind the solid shell-like microstructures that we further characterized through several microscopic techniques. The stable <i>n</i>-heptane-in-water emulsion was confirmed by dilution (drop test), conductivity, zeta potential, and theoretical surface electrostatic potential measurements. Rheological studies indicate that the Pickering emulsions of <i>n</i>-heptane-in-water stabilized by UP' are much more resistant to deformation and flow imparting higher (mechanical) stability and shelf-life. Pickering emulsions stabilized by UP' emerged as a versatile way to design smart functional materials of UiO-66 through engineering linker defects that may have potential applications in interfacial catalysis, dye or contaminant separation, <i>etc</i>. Linker ; Pickering emulsion ; Heptane ; Metal-organic framework ; Emulsion ; Nanoparticle ; Materials science ; Chemical engineering ; Grafting ; In situ ; Polymer chemistry ; Nanotechnology ; Organic chemistry ; Chemistry ; Adsorption ; Polymer ; Composite material ; Engineering Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Advanced Polymer Synthesis and Characterization