jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kenneth Coldrick | C. E. Newman | John Doran | George Amarandei | Mikhail A. Filatov
Source: ACS Applied Optical Materials (article, 2024-09-04)
Field: Materials Science — Materials Chemistry

Enhancing Hybrid Photovoltaic–Thermal System Efficiency with Boron Dipyrromethene Dyes A library of boron dipyrromethene (BODIPY) compounds was studied to assess their efficacy as components of a working liquid in hybrid photovoltaic-thermal (PVT) systems. Two series of BODIPY dyes were investigated: series I included alkylBODIPYs with varying substitution patterns, while series II included 1,3,5,7-tetramethyl-substituted BODIPYs featuring electron-rich aromatic groups in the <i>meso</i> position, such as naphthalene, anthracene, and carbazole. Series II dyes were designed to exhibit luminescence downshifting due to enhanced UV absorption (300-400 nm) and excited-state energy transfer, leading to visible-region fluorescence under UV excitation. Samples of PVT liquids based on decalin and containing each individual BODIPY dye were tested on a standard a-Si solar cell to evaluate their impact on solar energy conversion efficiency. The thermal behavior of the working liquid and the cell during the illumination cycle was monitored, alongside the cell's electrical characteristics. Energy conversion pathways and the overall effects of the dyes on the system performance were scrutinized. Results indicated that all BODIPY dyes enhanced both the electrical conversion efficiency (up to 2.41% increase) and thermal energy generation (up to 6.87%) compared to the solvent alone. These findings highlight the potential of BODIPY dyes to significantly improve the performance of PVT systems. BODIPY ; Boron ; Photovoltaic system ; Thermal ; Chemistry ; Materials science ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Fluorescence ; Engineering ; Meteorology ; Electrical engineering ; Optics ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Jiachen Zhang | Hongjuan Yu | Gang Li
Source: Biointerphases (article, 2024-03-01)
Field: Materials Science — Biomaterials

Engineered cell membrane-coated nanoparticles based cancer therapy: A robust weapon against the lethal and challenging hepatocellular carcinoma Hepatocellular carcinoma (HCC) has become an important public health problem, and there are still challenges to overcome in clinical treatment. The nanodrug delivery system (NDDS) has developed tremendously in recent years, and many researchers have explored NDDS for the treatment of HCC. Engineered cell membrane-coated nanoparticles (ECNPs) have emerged, combining the unique functions of cell membranes with the engineering versatility of synthetic nanoparticles (NPs) to effectively deliver therapeutic drugs. It is designed to have the capabilities: specific active targeting, immune evasion, prolonging the circulation blood time, controlled drug release delivery, and reducing drugs systematic toxicity. Thus, ECNPs are a promising bionic tool in the treatment of HCC and have operability to achieve combination and integrated therapy. This review focuses on the mechanism and strategy of ECNPs for the treatment of HCC and summarizes its research progress in the treatment of HCC in recent years. Drug delivery ; Hepatocellular carcinoma ; Nanomedicine ; Nanotechnology ; Targeted drug delivery ; Medicine ; Cancer research ; Nanoparticle ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: C.J. Tereba-Mamani | M.C. García‐Álvarez‐Coque | M.J. Ruiz-Ángel
Source: Separations (article, 2024-10-19)
Field: Chemistry — Spectroscopy

Retention Mechanisms of Basic Compounds in Liquid Chromatography with Sodium Dodecyl Sulfate and 1-Hexyl-3-Methylimidazolium Chloride as Mobile Phase Reagents in Two C18 Columns Reversed-phase liquid chromatography (RPLC) relies on a non-polar stationary phase and a more polar hydro-organic mobile phase, where compound retention is primarily governed by hydrophobicity, with more hydrophobic compounds being retained longer. The introduction of secondary equilibria in the chromatographic system through additives, such as anionic surfactants and ionic liquids (ILs), was proposed to mitigate ionic interactions between positively charged analytes and the anionic free silanol groups in non-endcapped stationary phases, thereby preventing increased retention and peak tailing. Additionally, the combined hydrophobic and ionic interactions between cationic analytes and the ions in these additives was demonstrated to create mixed retention mechanisms that influence retention and selectivity. In this regard, this study investigates aqueous chromatographic systems incorporating both the anionic surfactant sodium dodecyl sulfate (SDS) and the IL 1-hexyl-3-methylimidazolium chloride as mobile phase reagents. This combination of reagents modulates the retention, eliminating the need for organic solvents and resulting in highly sustainable HPLC procedures. The chromatographic behavior was assessed using two different C18 columns (Zorbax Eclipse and XTerra-MS). The strength of solute interactions was estimated by calculating equilibrium parameters and the contributions of hydrophobic and ionic interactions through simple mathematical models. Focusing on the retention of six basic drugs (β-adrenoceptor antagonists), the study highlighted the significant role of ionic interactions. The results demonstrate the feasibility of using aqueous systems combining SDS and an IL for the efficient separation of moderately polar basic compounds without the use of organic solvents. Chemistry ; Reagent ; Sodium dodecyl sulfate ; Sodium ; Chromatography ; Chloride ; Phase (matter) ; High-performance liquid chromatography ; Sulfate ; Reversed-phase chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Various Chemistry Research Topics ; Ionic liquids properties and applications
Authors: Miguel Gallegos | José Manuel Guevara‐Vela | Aurora Costales | Tomás Rocha‐Rinza | Ángel Martín Pendás
Source: ChemPhysChem (article, 2024-06-18)
Field: Materials Science — Materials Chemistry

Does Aromaticity Play a Role in Electronic and Structural Properties of YB<sub>n</sub> (n=2–14) Clusters? Nanoclusters exhibit electronic, optical, and magnetic properties that differ significantly from those of extended and molecular systems with comparable stoichiometries. In this work, we examined the structural, energetic, and electronic characteristics of yttrium-doped boron clusters (YB<sub>n</sub>, where n ranges from 2 to 14) with the aid of robust wavefunction analysis tools. Special emphasis is placed on the elucidation of the potential aromatic character exhibited by the resultant molecules and how it can affect their chemical bonding and stability. Our results revealed that the YB<sub>n</sub> stability is governed by the maximization of the ionic Y-B interactions. This circumstance is evidenced from the lowest-energy conformations, which manifest as half-sandwich structures wherein the majority of boron atoms are bonded to yttrium. The stabilization of such chemical contacts comes at the expense of a notorious depletion of the Y local electron density, crystallizing in a considerable ionic character, close to Y<sup>2+</sup>+ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:msubsup><mml:mi>B</mml:mi> <mml:mrow><mml:mi>n</mml:mi></mml:mrow> <mml:mrow><mml:mn>2</mml:mn> <mml:mo>-</mml:mo></mml:mrow> </mml:msubsup> <mml:annotation>${{\rm{B}}_{\rm{n}}^{2 - } }$</mml:annotation> </mml:semantics> </mml:math> . Such a prominent charge transfer is coupled to the enhancement of the electron delocalization within the B<sub>n</sub> lattice, resulting in quite remarkable local and global aromatic characters. Altogether, this study shows how the toolkit of real space chemical bonding descriptors can offer valuable insights into the structural and electronic properties, along with the chemical bonding, of YB<sub>n</sub> clusters, contributing to a more comprehensive understanding of their behavior. Aromaticity ; Ionic bonding ; Delocalized electron ; Nanoclusters ; Chemical physics ; Yttrium ; Electronic structure ; Chemical bond ; Boron ; Molecule ; Chemistry ; Homonuclear molecule ; Lattice energy ; Chemical stability ; Computational chemistry ; Materials science ; Crystallography ; Ion ; Crystal structure ; Nanotechnology ; Organic chemistry Boron and Carbon Nanomaterials Research ; Advanced Chemical Physics Studies ; Inorganic Chemistry and Materials
Authors: Lawand Alyas Hantosh | Sarkawt A. Sami | Ghazwan F. Fadhil
Source: Oriental Journal Of Chemistry (article, 2024-12-25)
Field: Chemistry — Organic Chemistry

Structure-Stability and Energy Storage Capacity of Para Acetyl-Dichloro Chalcone and Chromen Isomers: A Density Functional Theory Investigation The present study investigates stability and energy storage capacity of E and Z isomers of chalcone 3-(x,y-dichlorophenyl)-1-(4-COCH3-phenyl)prop-2-en-1-one, with x and y denoting positions of chlorine atoms. The considered values of (x,y) are (2,3), (2,4), (2,5), (2,6), (3,4), and (3,5). The investigation also includes 4-(i,j-dichloro-8aH-chromen-2-yl)acetyl—where (i,j) take values of (5,6), (5,7), (5,8), (5,8a), (6,7), and (6,8). Computations are performed using density functional theory in conjunction with the functional B3LYP and the basis set 6-311G (d,p) with and without dispersion correction. Results showed that the stability sequence of the studied isomers is E isomers Z isomers chromen isomers. Concerning the E and Z isomers, the most stable isomer is E (3,5). Results revealed that E (3,5) favors s-cis conformation over s-trans. Among chromen isomers, (5,8a) chromen is the most stable. The compounds investigated here have the highest energy storage capacity (0.41 MJ/kg) when the (6,7) chromen isomer converts to the E (3,4) chalcone isomer, which indicates they may be applied in solar thermal batteries. Chemistry ; Chalcone ; Density functional theory ; Cis–trans isomerism ; Structural isomer ; Thermal stability ; Computational chemistry ; Basis set ; Medicinal chemistry ; Stereochemistry ; Organic chemistry Organic Chemistry Cycloaddition Reactions ; Free Radicals and Antioxidants ; Nonlinear Optical Materials Research
Authors: Abir Das | Subramani Kumaran | Harihara Subramanian Ravi Sankar | J. Richard Premkumar | Basker Sundararaju
Source: ChemRxiv (preprint, 2024-04-02)
Field: Chemistry — Organic Chemistry

A Dual Cobalt-Photoredox Catalytic Approach for Asymmetric Dearomatization of Indoles with Aryl Amides via C-H Activation In this study, we unveil a novel method for the asymmetric dearomatization of indoles under cobalt/photoredox catalysis. By strategically activating C-H bonds of amides and subsequent migratory insertion of -bonds present in indole as reactive partner, we achieve syn-selective tetrahydro-5H-indolo[2,3-c]isoquinolin-5-one derivatives with excellent yields and enantiomeric excesses of up to >99%. The developed method operates without a metal oxidant, relying solely on oxygen as the oxidant and employing an organic dye as a photocatalyst under irradiation. Control experiments and stoichiometric studies elucidate the reversible nature of the enantiodetermining C-H activation step, albeit not being rate-determining. This study not only expands the horizon of cobalt-catalyzed asymmetric C-H bond functionalization, but also showcases the potential synergy between cobalt and photoredox catalysis in enabling asymmetric synthesis of complex molecules. Cobalt ; Aryl ; Dual (grammatical number) ; Catalysis ; Chemistry ; Combinatorial chemistry ; Dual role ; Indole test ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Alkyl Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Rebekah A. Wells | Nicolas J. Diercks | Victor Boureau | Zhenyu Wang | Yanfei Zhao | Simon Nussbaum | Marc Estève | Marina Caretti | Hannah Johnson | András Kis | Kevin Sivula
Source: Nanoscale Horizons (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Composition-tunable transition metal dichalcogenide nanosheets <i>via</i> a scalable, solution-processable method The alloying of two-dimensional (2D) transition metal dichalcogenides (TMDs) is an established route to produce robust semiconductors with continuously tunable optoelectronic properties. However, typically reported methods for fabricating alloyed 2D TMD nanosheets are not suitable for the inexpensive, scalable production of large-area (m<sup>2</sup>) devices. Herein we describe a general method to afford large quantities of compositionally-tunable 2D TMD nanosheets using commercially available powders and liquid-phase exfoliation. Beginning with Mo<sub>(1-<i>x</i>)</sub>W<sub><i>x</i></sub>S<sub>2</sub> nanosheets, we demonstrate tunable optoelectronic properties as a function of composition. We extend this method to produce Mo<sub>0.5</sub>W<sub>0.5</sub>Se<sub>2</sub> MoSSe, WSSe, and quaternary Mo<sub>0.5</sub>W<sub>0.5</sub>SSe nanosheets. High-resolution scanning transmission electron microscopy (STEM) imaging confirms the atomic arrangement of the nanosheets, while an array of spectroscopic techniques is used to characterize the chemical and optoelectronic properties. This transversal method represents an important step towards upscaling tailored TMD nanosheets with a broad range of tunable optoelectronic properties for large-area devices. Materials science ; Scalability ; Transition metal ; Nanotechnology ; Optoelectronics ; Catalysis ; Computer science ; Chemistry ; Organic chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Yi‐Hong Cai | Chia-Chen Wang | Chih‐Hao Hsiao | Yi‐Sheng Wang
Source: Journal of the American Society for Mass Spectrometry (article, 2024-04-18)
Field: Chemistry — Spectroscopy

Experimental Validation of Comprehensive Calculation for High-Resolution Linear MALDI-TOF Mass Spectrometry This work discusses the effectiveness of the previously developed comprehensive calculation model to optimize linear MALDI-TOF mass spectrometers. The model couples space- and velocity-focusing to precisely analyze the flight-time distribution of ions and predict optimal experimental parameters for the highest mass resolving power. Experimental validation was conducted using a laboratory-made instrument to analyze CsI<sub>3</sub> and angiotensin I ions in low to medium <i>m</i>/<i>z</i> range. The results indicate that the predicted optimal extraction voltage and delay were reasonably accurate and effective. In the low <i>m</i>/<i>z</i> range, the peak width obtained using optimal parameters reached the sub nanosecond range, corresponding to a mass resolving power of 10 000-17 000, or 20 000-34 000 if shot-to-shot random fluctuations were minimized by the dynamic data correction method. The observed optimal mass resolving power in the current experiment is 4.8-7.8 times that of commercial instruments. Practical limitations resulting in the gap between the observed and theoretical ultimate mass resolving power are discussed. Mass spectrometry ; Chemistry ; Nanosecond ; Range (aeronautics) ; Resolution (logic) ; Analytical Chemistry (journal) ; Power (physics) ; Ion ; Computational physics ; Chromatography ; Aerospace engineering ; Physics ; Optics ; Computer science ; Laser Mass Spectrometry Techniques and Applications ; Pesticide Residue Analysis and Safety ; Analytical chemistry methods development
Authors: Danila Merino | Paolo Bellassi | Lorenzo Morelli | Athanassia Athanassiou
Source: Data in Brief (article, 2024-04-30)
Field: Materials Science — Biomaterials

Data on antimicrobial, barrier, and mechanical properties of biocomposites prepared from carrot pomace and wheat gluten with varied eugenol content This article presents analyzed data on the antimicrobial, barrier, and mechanical properties inherent to films created by blending carrot pomace with wheat gluten and polyglycerol-3 plasticizer and combined with varying contents (0 wt.%, 3 wt.%, and 5 wt.%) of eugenol, a natural antimicrobial compound derived from essential oils. The integration of carrot pomace, wheat gluten, plasticizer, and eugenol involved meticulous mortar and pestle processing, ensuring a homogenous blend. Subsequently, the mixture was compression-molded in a hydraulic press to fabricate the films. Standard bacteria strains-<i>Escherichia coli</i> ATCC 25922 and <i>Staphylococcus aureus</i> ATCC 6538-are used in the antimicrobial evaluation, and antimicrobial efficacy is measured using OD<sub>600</sub> measurements. Water vapor permeability (WVP) measurement effectively defines the films' potential to prevent water vapor infiltration. Mechanical properties are assessed by determining elastic modulus, tensile strength, and elongation at break, which together reveal the films' adaptive flexibility and durability. The dataset presented herein holds substantial promise for food packaging applications. Researchers in the food packaging industry can leverage the antimicrobial and barrier property data to design novel packaging materials, potentially enhancing shelf-life and food safety. Engineers and material scientists can utilize the mechanical properties data to develop structurally robust and flexible materials. Pomace ; Eugenol ; Plasticizer ; Antimicrobial ; Food science ; Gluten ; Materials science ; Chemistry ; Composite material ; Organic chemistry Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites ; Additive Manufacturing and 3D Printing Technologies
Authors: Longliang Qiao | Lingxue Niu | Meiyan Wang | Zhihao Wang | Deqiang Kong | Guiling Yu | Haifeng Ye
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-10-02)
Field: Materials Science — Materials Chemistry

A sensitive red/far-red photoswitch for controllable gene therapy in mouse models of metabolic diseases Abstract Red light optogenetic systems are in high demand for the precise control of gene expression for gene- and cell-based therapies. Here, we report a red /far-red light-inducible p hotoswitch (REDLIP) system based on the chimeric photosensory protein FnBphP (Fn-REDLIP) or PnBphP (Pn-REDLIP) and their interaction partner LDB3, which enables efficient dynamic regulation of gene expression with a timescale of seconds without exogenous administration of a chromophore in mammals. We used the REDLIP system to establish the REDLIP-mediated CRISPR-dCas9 (REDLIP cas ) system, enabling optogenetic activation of endogenous target genes in mammalian cells and mice. The REDLIP system is small enough to support packaging into adeno-associated viruses (AAVs), facilitating its therapeutic application. Demonstrating its capacity to treat metabolic diseases, we show that an AAV-delivered Fn-REDLIP system achieved optogenetic control of insulin expression to effectively lower blood glucose levels in type 1 diabetes model mice and control an anti-obesity therapeutic protein (thymic stromal lymphopoietin, TSLP) to reduce body weight in obesity model mice. REDLIP is a compact and sensitive optogenetic tool for reversible and non-invasive control that can facilitate basic biological and biomedical research. Photoswitch ; Far-red ; Genetic enhancement ; Gene ; Neuroscience ; Computational biology ; Medicine ; Biology ; Genetics ; Chemistry ; Red light ; Botany Photochromic and Fluorescence Chemistry ; Retinal Development and Disorders ; Photoreceptor and optogenetics research
Authors: Mahdi Bornadel | Sara Shafiei Alavijeh | Farhad Rasekh | Nasser Gohari Kamel | Faezeh Kimiaee Asadi | Erhan Sağlamyürek | Daniel Oblak | Christoph Simon
Source: arXiv (Cornell University) (preprint, 2024-12-20)
Field: Materials Science — Ceramics and Composites

Hole burning experiments and modeling in erbium-doped silica glass fibers down to millikelvin temperatures: evidence for ultra-long population storage We use spectral hole burning to investigate spin dynamics within the electronic Zeeman sublevels of the ground state of the erbium ions in erbium-doped fibers (EDF). Conducted at ultra-low temperatures and under varying magnetic fields, our study reveals distinct changes in spin relaxation dynamics across different conditions. We identified three decay components at approximately 7 mK, with one achieving spin lifetimes of over 9 hours under optimal conditions, while two components were observed at higher temperatures. The fairly stable relative weights of the decay components across conditions suggest distinct ion populations contributing to the observed relaxation dynamics. While earlier studies struggled to account for all decay components at higher temperatures, our approach successfully models spin dynamics across all observed decay components, using a consistent set of underlying mechanisms, including spin flip-flop interactions, direct coupling to two-level systems, and Raman-type processes, and distinguishes the decay components by the strengths with which these mechanisms contribute. These results suggest EDFs' potential as a promising candidate for quantum memory applications, with further room for optimization. Doping ; Materials science ; Erbium ; Silica glass ; Optoelectronics ; Composite material Glass properties and applications ; Quantum optics and atomic interactions ; Photonic Crystal and Fiber Optics
Authors: Md Halim Hossain | Chil Seong Ah | Hojun Ryu
Source: physica status solidi (a) (article, 2024-04-01)
Field: Materials Science — Polymers and Plastics

Empowering Zero‐Energy Buildings with Cutting‐Edge Self‐Powered Electrochromic Smart Window Technology The development of energy‐efficient window technology is crucial for zero‐energy building approaches, as windows play a pivotal role in minimizing heat loss, optimizing natural light utilization, and contributing to overall energy conservation. In this study, a self‐powered electrochromic smart window is presented together and its application as a self‐charging battery is showcased. The self‐powered system is composed of a WO x electrochromic working electrode, an Al counter electrode, and an AlCl 3 liquid electrolyte similar to a voltaic cell. This device generates an open circuit voltage of around 0.95 V. When two electrodes are connected, this voltage is applied as an external voltage and changes the color of the transparent WO x electrode into a blue state with approximately 62% transmittance modulation. However, if the two electrodes are connected via an light‐emitting diode (LED), the LED lights up for up to 4 h. Electrochromism ; Window (computing) ; Enhanced Data Rates for GSM Evolution ; Zero (linguistics) ; Materials science ; Zero-point energy ; Computer science ; Architectural engineering ; Engineering ; Telecommunications ; Physics ; Electrode Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; Conducting polymers and applications