jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Seema Prasad | Anastasia Penkova | Subhendu Chakroborty | P. Lakshmi Praveen
Source: Journal of Inorganic and Organometallic Polymers and Materials (article, 2023-05-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine Band Gap Tuning of Novel Azoxy Mesogens Versus Non-mesogen Molecules: Comparative Spectroscopic Analysis for Industrial Applications Mesogen ; Molecule ; Density functional theory ; Biphenyl ; Materials science ; Band gap ; Reactivity (psychology) ; Raman spectroscopy ; Basis set ; Computational chemistry ; Chemical physics ; Chemistry ; Liquid crystal ; Organic chemistry ; Optoelectronics ; Optics Nonlinear Optical Materials Research ; Photochemistry and Electron Transfer Studies ; Thermal and Kinetic Analysis
Authors: Emine Gül Cansu Ergun | Şerife O. Hacıoğlu
Source: ChemistrySelect (article, 2023-12-19)
Field: Materials Science — Polymers and Plastics

Electrochromic Insight on Electro‐Deposited Copolymers of Push‐Pull Conjugated Systems with 3,4‐Ethylenedioxythiophene (EDOT) and Other Conjugated Units Abstract Third generation conducting polymers (CP) are push‐pull type conjugated systems, which include both electron pushing and pulling units in their chemical structure. Push‐pull design enables coarse and fine tuning in the electro‐optical properties of the resulting CP such as lowering the band gap and enhancing electrochromic properties. Push‐pull CPs have been widely used for various applications such as electrochromic devices, displays, light emitting diodes, organic solar cells, field effect transistors, electrochemical and optical sensors etc. This review aims to collect electrochemically synthesized CPs of push‐pull systems in the literature, up to 2023. Most of the studies include 3,4‐ethylenedioxythiophene (EDOT) as co‐monomers, but there are also other studies such as obtaining push‐pull type CPs by copolymerization, and copolymerization of push‐pull systems with other units. Each case is discussed in separate sections. In the scope of this review, only electrochemical copolymerization studies are selected, and the effect of monomer feed ratio and the polymerization conditions on the electrochromic properties of the resulting copolymers are discussed and summarized in tables. This collection can serve as a guide for upcoming copolymerization studies, by giving an insight into optical and electrochromic properties of various copolymers of push‐pull systems so far. Electrochromism ; Copolymer ; Materials science ; Conjugated system ; Monomer ; Electrochromic devices ; Polymer ; Conductive polymer ; Electrochemistry ; Nanotechnology ; Optoelectronics ; Polymer chemistry ; Chemistry ; Electrode ; Composite material Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Transition Metal Oxide Nanomaterials
Authors: Lin Liu | Congcong Yin | Yucheng Li | Haishen Yang | Ya Du | Yong Wang
Source: Industrial & Engineering Chemistry Research (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Alkyl-Engineered Hydrophobic Channels in Covalent Organic Frameworks toward Fast Organic Solvent Nanofiltration Covalent organic frameworks (COFs) with regular channels and tailored functionalities hold great promise for building molecular sieving membranes. However, the development of fast and precise molecular transport channels is still considered a great challenge because of the difficulty in accurately controlling the internal structure and chemistry. Herein, we rationally designed and prepared a series of alkyl-engineered COF membranes at a molecular scale for promoting molecular separation within organic solvent systems. The alkyl groups of different lengths annexed on the pore wall could systematically and effectively fine-tune the pore sizes from 3.8 down to 2.6 nm, thus regulating the molecular transport behavior. Besides, the pore hydrophobicity could also be effectively adjusted through alkyl engineering, in which higher hydrophobic pores favor higher permeability of organic solvents. The resulting membrane shows a remarkable methanol permeance of up to 66.1 L·m–2·h–1·bar–1, along with a notable molecular weight cutoff down to 405 Da. Moreover, the regular channels can discriminate between molecules with nearly identical molecular sizes. This work paves a promising avenue for the exploration and manipulation of COF pore channels, providing a scientific base for the design of COF membranes with highly efficient organic solvent nanofiltration. Nanofiltration ; Alkyl ; Membrane ; Permeance ; Solvent ; Chemistry ; Covalent organic framework ; Chemical engineering ; Covalent bond ; Molecule ; Organic chemistry ; Nanotechnology ; Materials science ; Permeation Covalent Organic Framework Applications ; Membrane Separation Technologies ; Membrane Separation and Gas Transport
Authors: Mário Vale | Sofia Orišková | António Mariquito | L. Reis | Moisés L. Pinto | Ana C. Marques
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Multicomponent oxide microspheres with designed macroporosity (MICROSCAFS®): a customized platform for chemicals immobilization A novel versatile, easily recoverable, and recyclable material platform is herein presented, consisting of multicomponent oxide microspheres, of silica-titania and silica-titania-hafnia composition, with tailored interconnected macroporosity (MICROSCAFS®). When functionalized or loaded with desired species, they are potential enablers of emerging applications in environmental remediation, among other fields. We combine emulsion templating for the spherical shape of the particles, with an adapted sol-gel technique involving polymerization-induced phase separation by spinodal decomposition. An advantage of our method regards the employed mix of precursors, which prevents the use of specific gelation additives and porogens and allows a high reproducibility of MICROSCAFS®. We present insight into their formation mechanism using cryo-scanning electron microscopy, and a systematic study of the effect of multiple synthesis parameters on the MICROSCAFS® size and porosity. The composition of the silicon precursors has the most significant effect on fine-tuning the pores size, ranging from the nanometer to the micron scale. Mechanical properties are correlated with morphological features. Larger macroporosity (68% open porosity, estimated by X-ray computed tomography) leads to less stiffness, higher elastic recovery, and compressibility values up to 42%. We believe this study creates a base for consistent custom MICROSCAFS® production, with a design for various future applications. Materials science ; Porosity ; Chemical engineering ; Nanometre ; Emulsion ; Polymerization ; Nanotechnology ; Phase (matter) ; Composite material ; Polymer ; Chemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Bone Tissue Engineering Materials ; Layered Double Hydroxides Synthesis and Applications
Authors: Ángela Barros | Beñat Artetxe | Unai Eletxigerra | Estíbaliz Aranzabe | Juan M. Gutiérrez‐Zorrilla
Source: Materials (article, 2023-07-17)
Field: Materials Science — Materials Chemistry

Systematic Approach to the Synthesis of Cobalt-Containing Polyoxometalates for Their Application as Energy Storage Materials New energy storage materials are an object of study within the framework of the global energy transition. The development of renewable sources is being boosted thanks to stationary energy storage systems such as redox flow batteries (RFBs). This work reports the synthesis of the cobalt-containing Keggin-type polyoxometalates [CoW<sub>12</sub>O<sub>40</sub>]<sup>6-</sup> (<b>CoW<sub>12</sub></b>) and [Co(H<sub>2</sub>O)SiW<sub>11</sub>O<sub>39</sub>]<sup>6-</sup> (<b>CoSiW<sub>11</sub></b>), which have previously been shown to have applicability in RFBs. These procedures were reassessed to meet the strict requirements associated with the further implementation of RFBs, including fast and affordable synthetic procedures with high reaction yields. In contrast to the lengthy and complicated synthetic approaches published to date, the optimized synthesis reported in this work enables the isolation of the pure crystalline salt of the <b>CoW<sub>12</sub></b> anion with a 75% reduction of the time of the whole reaction procedure, eliminating tedious steps such as the recrystallization and including a 20% increased yield. The control of the stoichiometry, fine-tuning of reaction conditions, and the identification of intermediate species, as well as the acidic equilibria taking place during the process, were monitored via thermal, spectroscopic, and structural analyses. In the case of the <b>CoSiW<sub>11</sub></b> anion, its preparation was based on a simple and highly efficient procedure. Moreover, promising electrochemical properties were observed with the use of the one-pot synthetic approach, in which the stoichiometric amounts of the starting reagents are dissolved in the supporting electrolyte to be directly implemented as the electrolyte for a RFB. Reagent ; Electrolyte ; Materials science ; Electrochemistry ; Energy storage ; Redox ; Cobalt ; Stoichiometry ; Yield (engineering) ; Chemical engineering ; Process engineering ; Chemistry ; Electrode ; Thermodynamics ; Organic chemistry ; Composite material ; Metallurgy Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced battery technologies research
Authors: Xiaofei Ji | Wusong Zha | Qun Luo | Guangyong Li | Yu Du | Xuetong Zhang
Source: Small (article, 2023-04-24)
Field: Chemistry — Spectroscopy

Ratio‐Tuning of Silica Aerogel Co‐Hydrolyzed Precursors Enables Broadband, Angle‐Independent, Deformation‐Tolerant, Achieving 99.7% Reflectivity The super-white body might be defined as its reflectivity exceeding 98% at any angle in the visible light spectrum, which can be used in a variety of emerging fields including optics, energy, environment, aerospace, etc. However, elaborate synthesis of a light-weight, highly reflective super-white aerogel body remains a great challenge. In this work, fine-tuning of silica aerogel co-hydrolyzed precursor ratios, 99.7% reflectivity with angle-independence in the visible light spectrum has been successfully achieved when the areal density is only 0.129 g cm<sup>-2</sup> , which breaks through the theoretical bandwidth limit of photonic crystals as well as the measured reflectivity limit of conventional porous materials. Furthermore, the reflectivity of super-white silica aerogel remains unchanged after various harsh deformations including compression and bending 1000 times, solar (≈800 W m<sup>-2</sup> ), ultraviolet (≈0.68 W m<sup>-2</sup> ), and humidity (100%) aging for 100 days, liquid nitrogen (-196 °C) and high-temperature (300 °C) thermal shock 100 times. As proofs of performance, the resulting super-white silica aerogels have been used as the novel standard white plate for better spectrum calibration, as the flexible projector curtains for optical display, as well as the transmitted light reflective layer in the photovoltaic cell for improving the relative power conversion efficiency of 5.6%. Aerogel ; Materials science ; Optoelectronics ; Optics ; Photonics ; Visible spectrum ; Projector ; Contact angle ; Nanotechnology ; Composite material Aerogels and thermal insulation ; Photonic Crystals and Applications ; Transition Metal Oxide Nanomaterials
Authors: Zi Yang | Xinyu Li | Kai Yang | Na Yu | Rong Gao | Yi Ren
Source: The Journal of Organic Chemistry (article, 2023-02-14)
Field: Chemistry — Organic Chemistry

Synthesis and Unexpected Optical Properties of Ionic Phosphorus Heterocycles with P-Regulated Noncovalent Interactions Optoelectronic properties of organic chromophores (OCPs) are to a large extent dictated by the chemical structures. Herein, we synthesized a new series of ionic phosphorus(P)-heteropines via the methylation of the P(III) center. Our studies revealed that methylation is highly dependent on the P(III) environments (NPN, NPC, and CPC), in which adjacent nitrogen atoms greatly withdraw electron density of the P(III) center. The observation of noncovalent interactions between solvent molecules and the molecular backbones of the related P-heterocycle in the single crystal structure implied tunable molecular conformations. Different from the red-shifted absorption and emission spectra of ionic P-OCPs induced by either decreased lowest unoccupied molecular orbital (LUMO) or intramolecular charge transfer (ICT) state in previous studies, current ionic P-heterocycles exhibit blue-shifted absorption and emission spectra compared to the nonionic counterparts. Our experimental and theoretical studies suggest that the unexpected photophysical characters are probably due to the counter-anion induced structure twisting via intermolecular noncovalent interactions between N<i>H</i>-indole and <i>O</i>(OTf), and/or strong intermolecular O···F bonding between <i>O</i>(MI) and <i>F</i>(OTf). Our studies also revealed that the P-environments (NPN, NPC, and CPC) conjunctly impact the photophysical properties of the ionic P-heteropines. Overall, the fact that the P-environment-regulated noncovalent interactions induce the rich structure dynamics and photophysics offers us with a new and effective strategy to fine-tune the optical properties of OCPs. Intermolecular force ; Intramolecular force ; Chemistry ; Chromophore ; Non-covalent interactions ; Ionic bonding ; Ionic liquid ; Molecule ; HOMO/LUMO ; Absorption (acoustics) ; Crystallography ; Absorption spectroscopy ; Photochemistry ; Density functional theory ; Ion ; Hydrogen bond ; Computational chemistry ; Stereochemistry ; Materials science ; Organic chemistry ; Catalysis Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Zi‐Yue Chen | Pan Hu | Xirui Wang | Ke‐Lan Xu | Yuheng Wang | You‐Ping Tian | Ying Zhou | Xiong‐Li Liu
Source: European Journal of Organic Chemistry (article, 2023-08-19)
Field: Chemistry — Organic Chemistry

Design and Synthesis of Rigid‐Featured Tertiary Amine‐Derived <i>C<sub>2</sub></i>‐Symmetric Chiral Furan‐<i>N</i>,<i>N′</i>‐dioxide Ligands Abstract To expand the chemical space of chiral N ‐oxides and chiral furan‐containing ligands, herein we designed and synthesized a new class of rigid‐featured tertiary amine‐derived C 2 ‐symmetric chiral furan‐ N , N′ ‐dioxide (Fu‐2NO) ligands from optically pure l ‐prolinamides/hydroxylprolinamides in operationally simple two steps and up to 57 % overall yield. The newly developed rigid‐featured chiral Fu‐2NO ligands possesses two pyrroloimidazolone‐based N ‐oxides as non‐flat chiral walls, and afforded the opportunity for fine‐tuning the ligand electronic and conformational properties by judicious choice of the substituent in the nonligating nitrogen atom. More importantly, The Fu‐2NO ligands can tolerate air and moisture such that no special handling is needed for their storage, and can be applied in the Ni(II)‐catalyzed asymmetric Friedel‐Crafts alkylation reaction of indole. Chemistry ; Furan ; Substituent ; Ligand (biochemistry) ; Amine gas treating ; Enantioselective synthesis ; Indole test ; Yield (engineering) ; Tertiary amine ; Alkylation ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry ; Catalysis Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions
Authors: Amirhossein Bakhtiiari | Gustavo J. Costa | Ruibin Liang
Source: Journal of Chemical Theory and Computation (article, 2023-08-22)
Field: Materials Science — Materials Chemistry

On the Simulation of Thermal Isomerization of Molecular Photoswitches in Biological Systems Molecular photoswitches offer precise, reversible photocontrol over biomolecular functions and are promising light-regulated drug candidates with minimal side effects. Quantifying thermal isomerization rates of photoswitches in their target biomolecules is essential for fine-tuning their light-controlled drug activity. However, the effects of protein binding on isomerization kinetics remain poorly understood, and simulations are crucial for filling this gap. Challenges in the simulation include describing multireference electronic structures near transition states, disentangling competing reaction pathways, and sampling protein-ligand interactions. To overcome these challenges, we used multiscale simulations to characterize the thermal isomerization of photostatins (PSTs), which are light-regulated microtubule inhibitors for potential cancer phototherapy. We employed a new ab initio multireference electronic structure method in a quantum mechanics/molecular mechanics setting and combined it with enhanced sampling techniques to characterize the <i>cis</i> to <i>trans</i> free-energy profiles of three PSTs in a vacuum, aqueous solution, and tubulin dimer. The significant advantage of our novel approach is the efficient treatment of the multireference character in PSTs' electronic wavefunction throughout the conformational sampling of protein-ligand interactions along their isomerization pathways. We also benchmarked our calculations using high-level ab initio multireference electronic structure methods and explored the competing isomerization pathways. Notably, calculations in a vacuum and implicit solvent models cannot predict the order of the PSTs' thermal half-lives in the aqueous solution observed in the experiment. Only by explicitly treating the solvent molecules can the correct order of isomerization kinetics be reproduced. Protein binding perturbs free-energy barriers due to hydrogen bonding between PSTs and nearby polar residues. Our work generates comprehensive, high-quality benchmark data and offers guidance for selecting computational methods to study the thermal isomerization of photoswitches. Ab initio multireference free-energy calculations in explicit molecular environments are crucial for predicting the effects of substituents on the thermal half-lives of photoswitches in biological systems. Isomerization ; Chemistry ; Computational chemistry ; Electronic structure ; Ab initio ; Umbrella sampling ; Molecular dynamics ; Chemical physics ; Multireference configuration interaction ; Density functional theory Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Advanced Fluorescence Microscopy Techniques
Authors: Ahmed Alshahrie | Shivratan Saini | P.M.Z. Hasan | Ahmed A. Al‐Ghamdi | A.M. Quraishi | Abdullah Alsulami | P. A. Alvi
Source: Science of Advanced Materials (article, 2023-03-01)
Field: Materials Science — Polymers and Plastics

Biocompatible Poly(Vinyl Alcohol)-Copper Oxide-Graphene Oxide (PVA-CuO-GO) Nanocomposites: Synthesis, Structural and Optical Properties Motivated by the unique combination of copper oxide (CuO) and GO (graphene oxide) nano-fillers with optimized composition in the PVA (poly vinyl alcohol) polymer, the studies in this paper have been directed towards the synthesis and characterization of (PVA-CuO-GO) polymer nanocomposites. The polymer nanocomposites, i.e., PVA-CuO-GO have been prepared by melt blending technique considering GO and CuO with variable wt.% (ranging from 0.5 to 3 wt.%). The composite was made in the shape of a dumble-like structure. To get the structural information, optical properties, surface morphology and available functional groups in the composites and their mechanisms, XRD (x-ray diffraction), UV-Vis-NIR spectrophotometer, photoluminescence (PL), FESEM (field emission scanning electron microscope) and FTIR (Fourier transform infrared) techniques have been used, respectively. From XRD data, the effect of wt.% of nano-fillers on crystalline size and micro-strain has been studied. The average crystalline size and micro-strain were calculated as ∼32 nm and ∼0.0250, respectively. From UV-Vis-NIR spectrophotometer data, tauc plots have been studied which tells that the increment in wt.% of nano-fillers causes the optical band gap to increase. On increasing the concentration of nano-fillers from 0.5 to 3 wt.%, the bandgap was increased from 2.5 to 2.8 eV. This tuning of bandgap can be supposed as fine tuning in near UV region. According to PL results, all the composites show a wide emission band in the UV-Vis region with the maximum at 487 nm when excited by 415 nm wavelength. Further, the luminescence intensity has been found to decrease with the addition of wt.% of the loading. The smoothness of the surfaces of the composites has also been studied with EDAX analysis. According to FTIR spectra, the available functional groups were found as: C–O, C–H stretch, C–H asymmetric stretch, C=O carbonyl stretch and C–H bending and deformation vibrations. In view of the characterizing results, the synthesized polymer nanocomposites can be used in several kinds of optoelectronics applications. Materials science ; Vinyl alcohol ; Nanocomposite ; Graphene ; Band gap ; Fourier transform infrared spectroscopy ; Oxide ; Photoluminescence ; Polymer ; Field emission microscopy ; Scanning electron microscope ; Chemical engineering ; Composite material ; Nanotechnology ; Diffraction ; Optics ; Optoelectronics Polymer Nanocomposite Synthesis and Irradiation ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Suresh Bommakanti | Indrajit Mondal | Bikash Ranjan Sahu | Satyapriya Nath | Satyaprasad P. Senanayak | Bishnu P. Biswal
Source: The Journal of Physical Chemistry C (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Functionality-Dependent Electrical Conductivity in Two-Dimensional Covalent Organic Frameworks Two-dimensional (2D) covalent organic frameworks (COFs) represent a unique structural paradigm owing to their intriguing properties. The diverse chemical tunability and good charge carrier mobility make these materials suitable for electronics and optoelectronic applications. However, the poor conductivity and processability restrict their full potential in device fabrication. Several strategies were followed to improve the conductivity in 2D COFs, including redox-active linkers and doping. Herein, we report four 2D COFs, by modulating the substituents on one of the monomeric units. Interestingly, less-bulky groups (H and OH) yielded a Kagome lattice in ETTA-TA- and ETTA-DHTA-COFs, whereas square-grid networks were obtained for ETTA-An-ph- and ETTA-BPTA-COFs with bulky substituents (anthracene and propargylic moieties). Further, we investigated the effect of the topology and the functionalities of these COFs on electrical conductivity. The current–voltage (I–V) measurements reveal that ETTA-DHTA-COF with a Kagome lattice exhibits higher electrical conductivity of 1.3 × 10–4 S cm–1 compared to other congeners (square-grid and Kagome-type COFs) and many reported undoped COFs. The trade-off between the frameworks’ topology (Kagome vs square-grid) and the functionalities (H, anthracene vs OH, oxy-propargyl) exhibits the synergetic role in stimulating the conductivities in the resulting COFs. This strategy of switching framework topology and the effect of functional groups on electrical conductivity unveil a unique approach to fine-tuning the electronic properties in the 2D COFs. Materials science ; Covalent bond ; Conductivity ; Electrical resistivity and conductivity ; Topology (electrical circuits) ; Nanotechnology ; Chemistry ; Physics ; Physical chemistry ; Organic chemistry ; Electrical engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques