jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wai Kin Yiu | Dylan Wilkinson | Michele Cariello | Marcin Giza | Namrata Pant | Nabeel Mohammed | Benjamin Vella | Stephen Sproules | Graeme Cooke | Pablo Docampo
Source: Energy Advances (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

n-Doping of bio-inspired electron transporting materials: the influence of charge-transfer complexation This study shows the importance of charge-transfer complexation and the predictive capacity of DFT modelling in designing electron transporting materials for perovskite solar cells. Doping ; Charge (physics) ; Chemical physics ; Electron ; Materials science ; Nanotechnology ; Electron transfer ; Chemical engineering ; Engineering physics ; Chemistry ; Optoelectronics ; Physics ; Physical chemistry ; Engineering ; Nuclear physics Conducting polymers and applications ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Manabu Ishizaki | Naoki Koya | Yoshitomo Gotoh | Kanako Muramatsu | Masato Kurihara
Source: Bulletin of the Chemical Society of Japan (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Three-type precursors for low-temperature solution-processed void-and-crack-free copper(I) iodide films: comparison of electrical conductivities and optical transparency Abstract Copper(I) iodide is a wide-bandgap (colorless) p-type semiconductor with a high Seebeck coefficient. Although copper(I) iodide is promising for fabricating transparent thermoelectric devices and hole-transfer layers of solar cells, the insolubility in common solvents due to 3-dimensional coordination networks has been a drawback to constructing low-temperature solution-processed thin films. Moreover, it is challenging to fabricate void-and-crack-free copper(I) iodide thin films through a convenient spin-coating process. In limited solvents of acetonitrile and diethyl sulfide, copper(I) iodide is dissolved by forming soluble copper(I) iodide complexes; however, void-and-crack-free copper(I) iodide thin films have never been prepared. In this study, we report that copper(I) iodide–alkanolamine complexes are soluble in alcohols and the spin-coated complexes undergo thermal decomposition to a copper(I) iodide thin film at moderately low temperatures until 150 °C. We discover that the copper(I) iodide–alkanolamines show different properties such as solubility and melting/decomposition temperatures depending on their structures. Specifically, by using 1-amino-2-propanol, we obtain void-and-crack-free and transparent copper(I) iodide thin films with controlled thicknesses of &amp;gt;50 nm. The conductivity, carrier density, mobility, and Seebeck coefficient of the copper(I) iodide thin film are 9.35 S·cm−1, 6.38 × 1019 cm−3, 0.96 cm2·V−1·S−1, and 192 µV·K−1, respectively. Chemistry ; Void (composites) ; Transparency (behavior) ; Composite material ; Chemical engineering ZnO doping and properties ; Semiconductor materials and devices ; Copper-based nanomaterials and applications
Authors: Jianghao Xiong | Haizheng Zhong | Dewen Cheng | Shin‐Tson Wu | Yongtian Wang
Source: SID Symposium Digest of Technical Papers (article, 2024-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

63‐2: Full degree‐of‐freedom liquid crystal holographic optics for AR/VR displays Liquid crystal polarization holograms (LCPHs) based on photo‐alignment and self‐assembled liquid crystal are attractive for the attributes like micrometer ultra‐thinness, high efficiency and dynamic tunability. Previous fabrication methods are limited in the degree‐of‐freedom (DoF) in both photoalignment process and liquid crystal deposition. This work presents an full‐DoF LCPH by freeform exposure and inkjet printing, which is exemplified by building a full‐color retinal scanning display without color crosstalk. Holography ; Liquid crystal ; Optics ; Degree (music) ; Computer graphics (images) ; Holographic display ; Materials science ; Physics ; Computer science Liquid Crystal Research Advancements ; Advanced Optical Imaging Technologies ; Photonic Crystals and Applications
Authors: Suresh Thirupathi | G. Venkatachalam | Elango Mallichetty
Source: Heliyon (article, 2024-10-22)
Field: Materials Science — Polymers and Plastics

Optimizing dielectric constants of epoxy composites infused with Palmyra palm and nano fillers using response surface methodology The study focuses on Palm fruit Fibers (PF) extracted from the palmyra palm tree (Borassus flabellifer) treated with 5 % alkali solution (NaOH). This treatment eliminates impurities from the fiber surface and enhances bonding with the epoxy matrix. Epoxy composites, reinforced with PF/nanofillers (h-BN, Al<sub>2</sub>O<sub>3</sub> and MWCNT), are developed by using the box Behnken method (BBD) and dielectric constant is investigated under high-frequency and electrical field conditions. Dielectric constants (K) of the nanocomposites are determined using various capacitor terminal setups. The electrical properties of the Epoxy/PF nanocomposite, based on fiber content (Wt. %), fiber mesh size (μm) and nanofillers are evaluated using response surface methodology (RSM). Models, predicting nanocomposite dielectric constants, are established, fitting experimental values closely with R<sup>2</sup> nearing 1 and residuals adhering to a normal probability plot. The optimized dielectric constant of 1.05 is achieved at 3 wt% palm fiber content, 150 μm fiber mesh size and 1 wt% nano h-BN. Composite material ; Epoxy ; Dielectric ; Materials science ; Filler (materials) ; Nano- ; Response surface methodology ; Mathematics ; Statistics Natural Fiber Reinforced Composites ; Dielectric materials and actuators ; Electromagnetic wave absorption materials
Authors: Michal Fleischer | Zlata Kelar Tučeková | Oleksandr Galmiz | Eva Baťková | Tomáš Plšek | Tatiana Kolářová | Dušan Kováčik | Jakub Kelar
Source: Preprints.org (preprint, 2024-02-02)
Field: Materials Science — Surfaces, Coatings and Films

Plasma Treatment of the Large-Area Polymer Substrates for the Enhanced Adhesion of UV-Digital Printing UV-digital printing belongs to the commonly used method for custom large-area substrate decoration. Despite low surface energy and adhesion, transparent polymer materials, such as polymethylmethacrylate (PMMA) and polycarbonate (PC), represent an ideal substrate for such purposes. The diffuse coplanar surface barrier discharge (DCSBD) in a novel compact configuration was used for substrate activation to improve ink adhesion to the polymer surface. This industrially applicable version of DCSBD was prepared, tested, and successfully implemented for the UV-digital printing process. Furthermore, wettability and surface free energy measurement, X-ray photoelectron spectroscopy, atomic force and scanning electron microscopy evaluated the surface chemistry and morphology changes. The changes in adhesion of the surface and of ink were analyzed by a peel-force and a crosscut test, respectively. A short plasma treatment (1-5 s) enhanced the substrate&amp;#039;s properties of PMMA and PC while providing the pre-treatment suitable for further in-line UV-digital printing. Furthermore, we did not observe damage or significant change of roughness affecting the substrate&amp;#039;s initial transparency. Adhesion ; Polymer ; Materials science ; Nanotechnology ; Polymer science ; Chemical engineering ; Composite material ; Engineering Surface Modification and Superhydrophobicity ; Additive Manufacturing and 3D Printing Technologies
Authors: Naoki Ousaka | Mark J. MacLachlan | Shigehisa Akine
Source: Chemistry - A European Journal (article, 2024-07-18)
Field: Materials Science — Biomaterials

Redox‐Triggered Reversible Switching between Dynamic and Quasi‐static α‐Helical Peptides We report the reversible transformation between a singly stapled dynamic α-helical peptide and a doubly stapled quasi-static one through redox-triggered dithiol/disulfide conversions of a stapling moiety. This process allows the rate of interconversion between the right-handed (P) and left-handed (M) α-helices to be altered by a factor of approximately 10<sup>3</sup> before and after the transformation. An as-obtained doubly stapled α-helical peptide, which is composed of an achiral peptide having an l-valine carboxylic acid residue at the C-terminus, a disulfide-based reversible staple, and a biphenyl-based fixed staple, adopts an (M)-rich form as a kinetically trapped state. The (M)-rich helix was subsequently transformed into the thermodynamically stable (P)-rich form in 1,1,2,2-tetrachloroethane with the half-life time (t<sub>1/2</sub>) of approximately 44 days at 25 °C. Reduction of the doubly stapled peptide with tri-n-butylphosphine in tetrahydrofuran/water (10/1, v/v) produced the corresponding singly stapled dynamic α-helical peptide bearing two thiol groups at the side chains, which underwent solvent-induced reversible helicity inversion. The resulting dithiol of the singly stapled peptide could be reoxidized to form the original doubly stapled form using 4,4'-dithiodipyridine. Furthermore, the P/M interconversion of a doubly stapled peptide with two flexible hydrocarbon-based staples is considerably more rapid than that with more rigid staples. Redox ; Chemistry ; Biophysics ; Biology ; Inorganic chemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Photochromic and Fluorescence Chemistry
Authors: Akef T. Afaneh | Mohanad Alshhadat | Ali Marashdeh | Mansour H. Almatarneh | Wissam Helal
Source: ChemistrySelect (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

DFT Insights into FEBID Stability: Condensed Study of Gold(I) Complexes with Phosphine Ligands Abstract This work examines the durability and responsiveness of XAuL precursors in the context of synthesizing Au‐nanomaterials. The study used density functional theory (DFT) simulations to look at the shapes, bond dissociation energies, and thermodynamic properties of a number of XAuL precursors. Within this framework, X denotes halogens Cl, Br, or I, whereas L denotes ligands such as PH 3 , PF 3 , PMe 3 , P(OMe) 3 , and P(NH 2 ) 3 . Our investigations indicate that there is no discernible relationship between the lengths of XAuL bonds and binding energies. Small changes in bond dissociation free energy (▵ BD G) serve as indicators of neutral precursors with low stability. The aforementioned precursors are essential for chemical vapor deposition. There are clear patterns that depend on the size of the halogen and the type of ligand when the ▵ BD G values and interatomic distances in the XAuL precursors are looked at. Adding an electron to the precursor changes the length of the XAuL bond, which makes the Δ BD G values of anionic precursors lower than those of neutral precursors. The study is mostly about looking at how ligands L and XAu fragments interact with each other by looking at frontier molecular orbitals (FMOs). It has been shown that higher energy gap (Δ BD G) values lead to better interaction between the HOMO and LUMO orbitals of ligand L and XAu fragments. Furthermore, the research of electrophilicity emphasizes the significance of π‐back donation and the covalent energy involved in the bonding between XAu‐PR 3 . Thermodynamic study indicates that the dissociation processes exhibit more spontaneity under elevated temperatures and reduced pressures. The size of halogens affects spontaneity, with larger halogens exhibiting higher negative ▵ BD G values. The study shows that IAuPMe 3 , BrAuPMe 3 , and ClAuPMe 3 are stable starting materials for making gold nanoparticles using focused electron beam‐induced deposition (FEBID) in normal situations. This extensive study enhances our understanding of precursor design for Au‐nanofabrication by providing valuable insights into the stability, reactivity, and thermodynamic characteristics of XAuL precursors. Chemistry ; Density functional theory ; Bond-dissociation energy ; Electrophile ; Computational chemistry ; Ligand (biochemistry) ; HOMO/LUMO ; Molecular orbital ; Crystallography ; Dissociation (chemistry) ; Phosphine ; Covalent bond ; Binding energy ; Chemical stability ; Halogen ; Physical chemistry ; Molecule ; Organic chemistry ; Alkyl ; Atomic physics Nanocluster Synthesis and Applications ; Catalytic Processes in Materials Science ; Molecular Junctions and Nanostructures
Authors: Jie Zhao | Ruying Lv | Fen Zhao | Dong Yang
Source: ChemPlusChem (article, 2024-04-09)
Field: Materials Science — Materials Chemistry

Post‐Assembly Polymerization of Discrete Anion‐Coordinated Triple Helicate Hierarchical self-assembly has been recently employed in the construction of anion-coordination-driven gel materials. However, the post-assembly modification strategy, which may be a highly efficient strategy to realize the functionalization of discrete 'aniono' supramolecular architectures, has not been employed yet. Herein we report the first example of anion-coordination-driven gel material cross-linked by well-defined 'aniono' triple helicate through post-assembly polymerization. The obtained gel shows self-healing property and excellent compatibility with various surfaces, including glass, rubber, leaf, PP, and metal. The viscoelastic gel constructed through the post-assembly modification strategy enriches the method to construct the anion-coordination-driven smart materials. Supramolecular chemistry ; Surface modification ; Polymerization ; Self-assembly ; Materials science ; Ion ; Metal ions in aqueous solution ; Coordination complex ; Supramolecular assembly ; Nanotechnology ; Combinatorial chemistry ; Chemistry ; Metal ; Chemical engineering ; Molecule ; Polymer ; Organic chemistry ; Composite material ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Yicheng Qiang | Chengjie Luo | David Zwicker
Source: arXiv (Cornell University) (preprint, 2024-05-02)
Field: Materials Science — Materials Chemistry

Generic multicomponent mixtures are multistable Liquid mixtures of many interacting components often exhibit numerous coexisting types of droplets. An exciting example is the cytosol of biological cells, where diverse droplets, called condensates, are essential for cellular function. However, how much their formation is constrained by thermodynamics is currently unclear. Linear stability analysis predicts that homogeneous mixtures become more robust to fluctuations as the number of components increases, suggesting that droplets do not form easily in multicomponent mixtures. In contrast, we show through numerical simulations and analytical scaling laws that the number of coexisting phases typically increases with the number of components in equilibrium. The combination of both results suggests that generic multicomponent mixtures can maintain many metastable states with various droplets, generalizing the nucleation-and-growth regime of binary mixtures. Our theory also indicates why cells exhibit much fewer condensates than components and how they could exploit multistability to independently form various condensates. Scaling ; Phase (matter) ; Statistical physics ; Physics ; Mathematics ; Quantum mechanics ; Geometry Material Dynamics and Properties ; Thermodynamic properties of mixtures ; Electrostatics and Colloid Interactions
Authors: Zsófia Hegedűs | Csilla Gömöri | Mónika Varga | Csaba Vágvölgyi | András Szekeres
Source: Journal of Chromatography A (article, 2024-04-10)
Field: Chemistry — Analytical Chemistry

Separation of ochratoxins by centrifugal partition chromatography The present research work was dedicated to developing an efficient method based on liquid-liquid chromatography (centrifugal partition chromatography, CPC) applicable to routine purifications of ochratoxins (OT) from the liquid culture of the strain A. albertensis SZMC 2107. The crude extract contained numerous components in addition to OTA (90.1 %,) and OTB (1.1 %,) according to HPLC examinations. For the separation of OTs by CPC, several tertiary systems based on acetonitrile, acetone, and short-chain alcohols were examined to find the most applicable biphasic system. The hexane/i-propanol/water 35:15:50 system supplemented with 0.1 % acetic acid was found to be the most efficient for use in CPC separation. Using liquid-liquid instrumental separation, the two OTs, namely OTA (2.23 mg) and OTB (0.031 mg), were successfully isolated with 96.3 % and-72.8 % purity, respectively, from 1 L ferment broth. The identities and purities of the purified components were confirmed and the performance parameters of each separation step and the whole procedure were determined. The developed method could be used effectively to purify OTs for analytical or toxicological applications. Chemistry ; Chromatography ; High-performance liquid chromatography ; Acetic acid ; Acetone ; Hexane ; Organic chemistry Chromatography in Natural Products ; Mycotoxins in Agriculture and Food ; Natural product bioactivities and synthesis
Authors: Peter Coburger | David Zuber | Clara Schweinzer | Moritz Theodor Scharnhölz
Source: Chemistry - A European Journal (article, 2024-02-01)
Field: Chemistry — Inorganic Chemistry

Phosphonium‐Substituted Diphosphaindenylide (PPI): Exploration of Biradical Character and Ligand Properties Invited for the cover of this issue is the group of Peter Coburger at the Technical University of Munich. The image, painted by Dr. Christoph Selg, depicts the bonding relationships in a biradicaloid chromium complex as a staircase, with the people symbolizing the two-way flow of electrons between the ligand and the metal. Read the full text of the article at 10.1002/chem.202302970. Character (mathematics) ; Ligand (biochemistry) ; Cover (algebra) ; Phosphonium ; Chemistry ; Chromium ; Crystallography ; Polymer chemistry ; Engineering ; Organic chemistry ; Mathematics ; Receptor ; Geometry Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Sameer A. M. Abdulrahman | Abdullah R. Al-khawlani
Source: Journal of Umm Al-Qura University for Applied Sciences (article, 2024-02-20)
Field: Chemistry — Analytical Chemistry

Spectrophotometric quantification of amitriptyline hydrochloride in pharmaceutical tablets: method development and validation Bromothymol blue ; Bromocresol purple ; Bromocresol green ; Chemistry ; Chromatography ; Hydrochloride ; Extraction (chemistry) ; Amitriptyline ; Spectrophotometry ; Detection limit ; Organic chemistry ; Pharmacology Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Sensors ; Analytical chemistry methods development
Authors: Wei Hsiung | Chih‐Shan Tan
Source: physica status solidi (b) (article, 2024-04-17)
Field: Materials Science — Ceramics and Composites

New Debye Temperature Model of 4H‐SiC Crystal The Debye temperature is a crucial parameter in understanding various properties of solids, including their melting temperature. This study focuses on 4H‐SiC, a material renowned for its wide bandgap and high thermal conductivity, making it ideal for high‐power electronic devices. Calculating various physical parameters for 4H‐SiC, including the Debye temperature, is crucial for semiconductor fabrication. However, it is observed that existing Debye models are unsuitable for computing the Debye temperature of 4H‐SiC. Therefore, phonon calculations alongside the Debye model to establish a new model for determining the Debye temperature of 4H‐SiC are used. This research has identified an optimal temperature range, referred to as the ‘T150’ model, between 150 and 160 K, which yields a Debye temperature consistent with experimental values. The newly developed “T150” model, demonstrated herein, holds the potential for determining the Debye temperatures of doped 4H‐SiC, other polytypes of 4H‐SiC, and other semiconductor materials, broadening its applicability in material science. Debye model ; Materials science ; Debye ; Crystal (programming language) ; Debye function ; Condensed matter physics ; Debye length ; Crystallography ; Physics ; Chemistry ; Computer science ; Quantum mechanics ; Plasma Advanced ceramic materials synthesis ; Fiber-reinforced polymer composites ; Silicon Carbide Semiconductor Technologies
Authors: Thiago J. Peglow | Patrick C. Nobre | João Pedro S. S. C. Thomaz | Marcelo M. Vieira | C. S. Henrique | Bianca T. Dalberto | Paulo H. Schneider | Fabiano Severo Rodembusch | Vanessa Nascimento
Source: Asian Journal of Organic Chemistry (article, 2024-01-29)
Field: Chemistry — Organic Chemistry

Synthesis and Photophysical Evaluation of Dialkynyl‐<i>N</i>‐(het)arylpyrroles: Promising Key Compounds in Fluorescence Chemistry Abstract In this work, we present a series of chromophores based on dialkynyl‐ N ‐(het)arylpyrrole, featuring diverse combinations of donor‐acceptor moieties. The study explores the potential of fluorophores derived from (alkynyl)arylpyrroles, investigating the impact of the central core‘s nature with phenyl and pyridyl groups, along with various arylethynyl groups. Additionally, we assess these derivatives in the selective synthesis of non‐symmetrical ullazine derivatives with broad photophysical potential through photocatalysis. The precursors exhibit absorption maxima in the UVB region (~300 nm), while the model mono‐ullazine displays absorption maxima in the UVA region (~320 nm). Emission maxima for the precursors are observed between the UVA and violet regions, with the emission wavelength tailored by the substituents. In contrast, the mono‐ullazine fluoresces in the blue region. Remarkably, selected compounds exhibit an intricate photophysical behavior where a dual fluorescence emission with a large Stokes shift was present, which could not be clearly related to an intramolecular charge transfer (ICT) mechanism. Theoretical calculations support the experimental findings. Chemistry ; Chromophore ; Intramolecular force ; Fluorescence ; Stokes shift ; Photochemistry ; Absorption (acoustics) ; Acceptor ; Stereochemistry ; Optics Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry
Authors: Suchanuch Sringamprom | Thanasee Thanasarnsurapong | Teeraphat Watcharatharapong | Wisit Hirunpinyopas | Weekit Sirisaksoontorn | Jariyanee Prasongkit | Adisak Boonchun
Source: ACS Applied Materials & Interfaces (article, 2024-10-04)
Field: Materials Science — Materials Chemistry

Monolayer Penta-BeAs<sub>2</sub>: A Promising 2D Materials for Toxic Gas Sensor with High Selectivity The discovery of novel materials with high gas sensing selectivity is a key driver of gas sensor technology. Based on the recently reported two-dimensional (2D) pentagonal BeP<sub>2</sub>, we introduce penta-BeAs<sub>2</sub> as a new member of the pentagonal family of materials for toxic gas sensors based on density functional theory (DFT). For electronic applications, a band structure calculation showed that penta-BeAs<sub>2</sub> has indirect band gaps of 0.38 and 0.79 eV, using GGA-PBE or HSE functionals. Stability analysis confirmed that penta-BeAs<sub>2</sub> is dynamically, mechanically, and thermally stable. The adsorption of toxic gases (CO, NO, and NO<sub>2</sub>) and nontoxic gases (H<sub>2</sub>, N<sub>2</sub>, H<sub>2</sub>O, and CO<sub>2</sub>) on the penta-BeAs<sub>2</sub> monolayer was studied. The contrasting adsorption behavior observed between toxic and nontoxic gases on penta-BeAs<sub>2</sub> (physisorption vs chemisorption) underscores its high selectivity for toxic gas-sensing applications. Adsorption energies for toxic gases fall within a moderate range (0.4-0.8 eV), indicating good reversibility and short recovery times at room temperature. Additionally, the quantum transport properties of penta-BeAs<sub>2</sub> were studied using the nonequilibrium Green's function (NEGF) approach, confirming strong sensitivity and selectivity toward toxic gases. Materials science ; Monolayer ; Selectivity ; Nanotechnology ; Toxic gas ; Organic chemistry ; Environmental chemistry ; Catalysis ; Chemistry 2D Materials and Applications ; Nanowire Synthesis and Applications ; MXene and MAX Phase Materials