jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yibin Jiang | Abhishek Sharma | Leroy Cronin
Source: The Journal of Physical Chemistry Letters (article, 2023-04-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Accelerated Method for Investigating Spectral Properties of Dynamically Evolving Nanostructures The discrete-dipole approximation (DDA) is widely applied to study the spectral properties of plasmonic nanostructures. However, the high computational cost limits the application of DDA in static geometries, making it impractical for investigating spectral properties during structural transformations. Here we developed an efficient method to simulate spectra of dynamically evolving structures by formulating an iterative calculation process based on the rank-one decomposition of matrices and DDA. By representing structural transformation as the change of dipoles and their properties, the updated polarizations can be computed efficiently. The improvement in computational efficiency was benchmarked, demonstrating up to several hundred times acceleration for a system comprising ca. 4000 dipoles. The rank-one decomposition accelerated DDA method (RD-DDA) can be used directly to investigate the optical properties of nanostructural transformations defined by atomic- or continuum-scale processes, which is essential for understanding the growth mechanisms of nanoparticles and algorithm-driven structural optimization toward enhanced optical properties. Discrete dipole approximation ; Dipole ; Nanostructure ; Computer science ; Rank (graph theory) ; Transformation (genetics) ; Plasmon ; Computational science ; Algorithm ; Computational physics ; Materials science ; Physics ; Nanotechnology ; Mathematics ; Optics ; Chemistry ; Quantum mechanics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Quantum Dots Synthesis And Properties
Authors: Dijana Saftić | Robert Ricker | Paul Mentzel | Johannes Krebs | Hashem Amini | Sabine Lorenzen | Nils Schopper | Adriana Kenđel | Snežana Miljanić | Jennifer Morvan | Marc Mauduit | Yann Trolez | Ivo Piantanida | Todd B. Marder
Source: Microchemical Journal (article, 2023-11-17)
Field: Chemistry — Organic Chemistry

Tetracationic bis-triarylborane tetraynes as dual fluorescence and SERS sensors for DNA, RNA and proteins Fluorophore ; Fluorescence ; Linker ; DNA ; Chemistry ; RNA ; Solvatochromism ; Affinities ; Raman spectroscopy ; Biophysics ; Stereochemistry ; Molecule ; Biochemistry ; Organic chemistry ; Biology Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Keiji Murayama | Yuuhei Yamano | Hiroyuki Asanuma
Source: Polymer Journal (article, 2023-04-07)
Field: Materials Science — Materials Chemistry

Functionalization of acyclic xenonucleic acid with modified nucleobases Nucleobase ; Chemistry ; RNA ; Uracil ; Nucleic acid ; Oligomer ; Fluorescence ; Stereochemistry ; Monomer ; DNA ; Organic chemistry ; Biochemistry ; Polymer Photochromic and Fluorescence Chemistry ; DNA and Nucleic Acid Chemistry ; Advanced biosensing and bioanalysis techniques
Authors: Juan Deng | Yueji Cai | Jingsheng Chen | Qing Wang | Jun Lu | Xiaohong Chen | Wuxiang Zhang | Kangjie Wu | Weikang Wang | Lingfei Wei | Fu Yang | Aihua Yuan | Huan Pang | Chao Yu
Source: Angewandte Chemie (article, 2023-03-14)
Field: Materials Science — Materials Chemistry

Towards Automated Microfluidic‐based Platforms: Optimizing Hydrogenation Efficiency of Nitrobenzene through π–π Interactions in Pd Nanoparticles on Covalent Organic Frameworks Abstract Microplatform with timed automata has been leveraged for guiding the preparation of molecules, whereas the requirement of handling expertise and sophisticated instrument is inevitable in combination with heterogeneous catalysis. Here we report a microfluidic‐based autolab with open structures, called Put &amp; Play Automated Microplatform (PPAM). It shows the efficient hydrogenation performance of palladium nanoparticles on the triphenylene‐based covalent organic frameworks (Pd/TP‐COFs) in which the π–π interactions of TP rings in the vicinity of Pd is optimized by easy change‐over of catalyst and simple tuning of reactor geometries in PPAM. Using experiment/simulation of the Pd/TP‐COFs coating (PCC) and mixing (PCM) across PPAM with different channel sizes, the turnover frequencies are 60 times the commonly used batch reactor, and aniline productivity of 8.8 g h −1 is achieved in 0.09 cm 3 . This work will raise awareness about the benefits of the catalyst‐loaded microplatform in future materials performance campaigns. Triphenylene ; Nitrobenzene ; Covalent organic framework ; Nanoparticle ; Catalysis ; Aniline ; Microfluidics ; Covalent bond ; Materials science ; Nanotechnology ; Coating ; Molecule ; Chemistry ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Mansoor Ali | Jong Jin Kim | Faisal Zafar | Dongming Shen | Xu Wang | Jong Wook Bae
Source: Catalysts (article, 2023-05-21)
Field: Chemistry — Inorganic Chemistry

Effects of ZSM-5 Morphology and Fe Promoter for Dimethyl Ether Conversion to Gasoline-Range Hydrocarbons The synthesis of gasoline-range hydrocarbons by gas-phase dimethyl ether (DME) conversion was investigated on various ZSM-5 zeolites with different morphologies and Fe contents. The different morphologies of ZSM-5 significantly altered the distributions of the acidic sites, which showed different selectivities to gasoline-range hydrocarbons. Nanostructured ZSM-5 (N-ZSM-5) revealed the highest C5+ selectivity of 41.7% with an aromatics selectivity of 23.6% at ~100% DME conversion. The superior catalytic activity of N-ZSM-5 was attributed to the largest strong Brønsted acidic sites and smaller crystallite sizes, which were beneficial for the faster removal rate of heavy hydrocarbons due to its shorter diffusion pathlength compared to conventional ZSM-5 (C-ZSM-5). In addition, 10 wt% Fe-impregnated N-ZSM-5 revealed an enhanced C5+ selectivity of 60.6% with a smaller C1–C4 selectivity of 21.9%, which were attributed to the adjusted acidic sites by suppressing the cracking reactions of the surface intermediates, which are responsible for the selective formation of smaller light hydrocarbons. However, the excess amount of Fe on N-ZSM-5 showed a lower DME conversion of 83.5% with a lower C5+ selectivity of 38.5% due to the blockages of the active acidic sites. Nanostructured N-ZSM-5 possessing a larger amount of strong Brønsted acid sites with 10 wt% Fe modification clearly showed a higher formation rate of gasoline-range hydrocarbons due to an enhanced secondary oligomerization of surface intermediates to form heavier aromatic hydrocarbons. ZSM-5 ; Selectivity ; Dimethyl ether ; Chemistry ; Gasoline ; Hydrocarbon ; Catalysis ; Inorganic chemistry ; Zeolite ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalysts for Methane Reforming
Authors: Hui Zhao | Zihao Wang | Yongchao Wang | Jiandong Guo | Aiqin Zhang | Husheng Jia | Bingshe Xu
Source: Polymers (article, 2023-01-31)
Field: Materials Science — Materials Chemistry

A Dual-Wavelength Phosphorescent Anti-Counterfeiting Copolymer Containing Eu(III) and Tb(III) The anti-counterfeiting technology of banknotes, bills and negotiable securities is constantly copied, and it is urgent to upgrade its anti-counterfeiting technology. In view of the defect of easy replication of single-wavelength anti-counterfeiting technology, the bonded copolymer PMEuTb was synthesized, employing the technique of first coordination and then polymerization. The molecular structure of copolymer PMEuTb was confirmed by infrared spectrum and UV-vis absorption spectrum. The internal mechanism of negative correlation between initiator concentration and number-average molecular weight <i>M</i><sub>n</sub> of the copolymer was revealed, and the positive correlation between <i>M</i><sub>n</sub> and luminescent behavior of the copolymer was analyzed. The luminescent properties of copolymer PMEuTb with initiator amount of 0.1% were investigated, the copolymer PMEuTb exhibits dual-wavelength emission of green light and red light under the excitation of ultraviolet light at 254 nm and 365 nm. The copolymer has the lifetime of 1.083 ms at <sup>5</sup>D<sub>4</sub>-<sup>7</sup>F<sub>5</sub> transition and 0.665 ms at <sup>5</sup>D<sub>0</sub>-<sup>7</sup>F<sub>2</sub> transition, which belongs to phosphorescent emitting materials. The copolymer remains stable at 240 °C, and variable temperature photoluminescent spectra demonstrate the luminescent intensity remains 85% at 333 K, meeting the requirements of room temperature phosphorescent anti-counterfeiting materials. The luminescent patterns made by standard screen printing display the green and cuticolor logo at 254 nm and 365 nm, respectively, indicating that the bonded phosphors PMEuTb has potential application in phosphorescent anti-counterfeiting. Copolymer ; Phosphorescence ; Luminescence ; Materials science ; Photoluminescence ; Photochemistry ; Phosphor ; Optoelectronics ; Fluorescence ; Chemistry ; Optics ; Polymer ; Composite material ; Physics Lanthanide and Transition Metal Complexes ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Frederik Rüther | Robert Baumgarten | Fabian Ebert | Esteban Gioria | Raoul Naumann d’Alnoncourt | Annette Trunschke | Frank Rosowski
Source: Catalysis Science & Technology (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Tuning catalysis by surface-deposition of elements on oxidation catalysts<i>via</i>atomic layer deposition This study on surface-modifications of bulk oxidation catalysts with sub-monolayers of PO x , BO x and MnO x via atomic layer deposition demonstrates this method to be a powerful tool for tuning the performance in selective oxidations of light alkanes. Atomic layer deposition ; Catalysis ; Deposition (geology) ; Layer (electronics) ; Monolayer ; Chemical engineering ; Atomic layer epitaxy ; Chemistry ; Inorganic chemistry ; Materials science ; Nanotechnology ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Semiconductor materials and devices
Authors: Mohammad Ibrahim Abualsayed | Dalal Abdullah Aloraini | Aljawhara H. Almuqrin | Ashok Kumar
Source: Open Chemistry (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Comprehensive study of optical, thermal, and gamma-ray shielding properties of Bi<sub>2</sub>O<sub>3</sub>–ZnO–PbO–B<sub>2</sub>O<sub>3</sub> glasses Abstract The Bi 2 O 3 –ZnO–PbO–B 2 O 3 (BiZPB) glasses are prepared using the melt-quenching technique. As the concentration of lead oxide increases, the band gap energy ( E g ) decreases from 2.864 to 2.671 eV. The BiZPB glasses exhibit remarkable stability under thermal stress, as indicated by the thermogravimetric analysis graph, with only a marginal 0.5% loss in their initial mass. The decrease in the glass transition temperature ( T g ) of BiZPB glasses, with an increase in the PbO concentration, can be attributed to the specific influence of PbO on the glass structure and properties. The radiation shielding performance for the prepared glasses is evaluated using Phy-X software. The transmission factor (TF) for the 10B 2 O 3 –10ZnO–40PbO–40B 2 O 3 glass sample is almost zero at 0.122 MeV, which means that this glass sample can attenuate almost all the photons with an energy of 0.122 MeV, whereas the TF values for this sample with thicknesses of 0.5 and 1 cm are 88 and 77%, respectively., it can be observed from the TF values that the prepared glasses have good attenuation performance against low energy (0.122, 0.245, and 0.344 MeV), while they have weak shielding performance against high energy radiation. The addition of PbO causes a reduction in TF, which means that the addition of an extra amount of PbO into the glasses results in an enhancement in the radiation shielding competence of the samples. The average half-value layer ( <m:math xmlns:m="http://www.w3.org/1998/Math/MathML"> <m:mover accent="true"> <m:mrow> <m:mi mathvariant="normal">HVL</m:mi> </m:mrow> <m:mo>̅</m:mo> </m:mover> </m:math> \bar{{\rm{HVL}}} ) is also calculated. The results demonstrated that <m:math xmlns:m="http://www.w3.org/1998/Math/MathML"> <m:mover accent="true"> <m:mrow> <m:mi mathvariant="normal">HVL</m:mi> </m:mrow> <m:mo>̅</m:mo> </m:mover> </m:math> \bar{{\rm{HVL}}} is at its lowest between 0.248 and 0.411 MeV, ranging between 0.396 and 0.513 cm. Materials science ; Analytical Chemistry (journal) ; Thermal stability ; Electromagnetic shielding ; Oxide ; Thermogravimetric analysis ; Composite material ; Chemistry ; Metallurgy Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Glass properties and applications
Authors: Aroa Álvarez-López | Raquel Tabraue-Rubio | Sandra Hernández-Escobar | Rafael Daza | Luis Colchero | Parsa Rezvanian | M. Elices | Gustavo V. Guinea | Daniel González‐Nieto | José Pérez‐Rigueiro
Source: International Journal of Biological Macromolecules (article, 2023-06-15)
Field: Materials Science — Surfaces, Coatings and Films

Application of single cell force spectroscopy (SCFS) to the assessment of cell adhesion to peptide-decorated surfaces The adhesion forces of cells to peptide-coated functionalized materials were assessed through the Single Cell Force Spectroscopy (SCFS) technique in order to develop a methodology that allows the fast selection of peptide motifs that favor the interaction between cells and the biomaterial. Borosilicate glasses were functionalized using the activated vapor silanization process (AVS) and subsequently decorated with an RGD- containing peptide using the EDC/NHS crosslinking chemistry. It is shown that the RGD-coated glass induces larger attachment forces on mesenchymal stem cell cultures (MSCs), compared to the bare glass substrates. These higher forces correlate well with the enhanced adhesion of the MSCs observed on RGD-coated substrates through conventional adhesion cell cultures and inverse centrifugation tests. The methodology based on the SCFS technique presented in this work constitutes a fast procedure for the screening of new peptides or their combinations to select candidates that may enhance the response of the organism to the implant of the functionalized biomaterials. Silanization ; Force spectroscopy ; Biomaterial ; Adhesion ; Cell adhesion ; Peptide ; Mesenchymal stem cell ; Chemistry ; Biophysics ; Cell ; Nanotechnology ; Materials science ; Atomic force microscopy ; Biochemistry ; Cell biology ; Organic chemistry Polymer Surface Interaction Studies ; Force Microscopy Techniques and Applications ; Bone Tissue Engineering Materials
Authors: Winald R. Kitzmann | David Hunger | Antti‐Pekka M. Reponen | Christoph Förster | Roland Schoch | Matthias Bauer | Sascha Feldmann | Joris van Slageren | Katja Heinze
Source: ChemRxiv (preprint, 2023-07-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electronic Structure and Excited State Dynamics of the NIR-II Emissive Molybdenum(III) Analog to the Molecular Ruby Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby, mer-[Cr(ddpd)2]3+ (ddpd = N,N’-dimethyl-N,N’-dipyridin-2-ylpyridine-2,6-diamine), that shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only ten luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1: X = Cl, 2: X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homolog of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance (EPR) spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2 and cisfac-[3]3+ are much lower in energy than in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in the NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond-transient absorption spectroscopy reveals a short excited state lifetime of 1.4 ns, six orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multi-reference calculations, we break down the reasons for this disparity, and derive principles for the design of future stable photoactive molybdenum(III) complexes. Phosphorescence ; Excited state ; Electron paramagnetic resonance ; Molybdenum ; Density functional theory ; Chemistry ; Spectroscopy ; Time-dependent density functional theory ; Chromium ; Electronic structure ; Ultrafast laser spectroscopy ; Photochemistry ; Atomic physics ; Nuclear magnetic resonance ; Computational chemistry ; Inorganic chemistry ; Fluorescence ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organometallic Complex Synthesis and Catalysis
Authors: Ayah T. Zaidalkilani | Amna M. Farhan | Islam R. Sayed | Ahmed M. El‐Sherbeeny | Wail Al Zoubi | Ammar AL‐Farga | Mostafa R. Abukhadra
Source: Molecules (article, 2023-10-19)
Field: Materials Science — Polymers and Plastics

Steric and Energetic Studies on the Synergetic Enhancement Effect of Integrated Polyaniline on the Adsorption Properties of Toxic Basic and Acidic Dyes by Polyaniline/Zeolite-A Composite The synergetic enhancement effect of the polyaniline (PANI) integration process on the adsorption properties of the PANI/zeolite-A composite (PANI/ZA) as an adsorbent for malachite green and Congo red synthetic dyes was evaluated based on classic equilibrium modelling in addition to the steric and energetic parameters of advanced isotherm studies. The PANI/ZA composite displays enhanced adsorption capacities for both methylene blue (270.9 mg/g) and Congo red (235.5 mg/g) as compared to ZA particles (methylene blue (179.6 mg/g) and Congo red (140.3 mg/g)). The reported enhancement was illustrated based on the steric parameters of active site density (Nm) and the number of adsorbed dyes per active site (n). The integration of PANI strongly induced the quantities of the existing active sites that have enhanced affinities towards both methylene blue (109.2 mg/g) and Congo red (92.9 mg/g) as compared to the present sites on the surface of ZA. Every site on the surface of PANI/ZA can adsorb about four methylene blue molecules and five Congo red molecules, signifying the vertical orientation of their adsorbed ions and their uptake by multi-molecular mechanisms. The energetic investigation of the methylene blue (-10.26 to -16.8 kJ/mol) and Congo red (-9.38 to -16.49 kJ/mol) adsorption reactions by PANI/ZA suggested the operation of physical mechanisms during their uptake by PANI/ZA. These mechanisms might involve van der Waals forces, dipole bonding forces, and hydrogen bonding (<30 kJ/mol). The evaluated thermodynamic functions, including enthalpy, internal energy, and entropy, validate the exothermic and spontaneous behaviours of the methylene blue and Congo red uptake processes by PANI/ZA. Congo red ; Adsorption ; Methylene blue ; Steric effects ; Polyaniline ; Chemistry ; Hydrogen bond ; Zeolite ; Molecule ; Inorganic chemistry ; Photochemistry ; Chemical engineering ; Organic chemistry ; Catalysis ; Photocatalysis ; Polymer Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Minh Anh Luong | Sijia Ran | C. Sabbione | A. Claverie
Source: Materials Science in Semiconductor Processing (article, 2023-06-02)
Field: Materials Science — Materials Chemistry

A comparison of Ge, Sb and Te thermal diffusion through Ge2Sb2Te5 Materials science ; Chalcogenide ; Electrical resistivity and conductivity ; Germanium ; Transmission electron microscopy ; Redistribution (election) ; Diffusion ; Germanium compounds ; Thermal ; Optoelectronics ; Nanotechnology ; Thermodynamics ; Silicon ; Electrical engineering Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Nonlinear Optical Materials Studies
Authors: Dorota Biniaś | Włodzimierz Biniaś | Czesław Ślusarczyk | A. Machnicka
Source: Materials (article, 2023-10-20)
Field: Materials Science — Biomaterials

Preparation of Bioactive Polyamide Fibres Modified with Acetanilide and Copper Sulphate This paper presents a simple method of obtaining polyamide 6 fibres modified with acetanilide and copper ions. During the spinning of the fibres with the additives applied, a partial reduction of CuSO<sub>4</sub> to Cu<sup>2+</sup> and Cu<sup>+</sup> ions occurs, which is observed as a change in the blue colour of the prepared polyamide granulate to the grey-brown colour of the formed fibres. CuMPs obtained as a result of the salt reduction should give the obtained fibres bioactive properties. Three types of microorganisms were selected to assess the microbiological activity of the obtained fibres, i.e., Gram-positive <i>Staphylococcus aureus</i> and Gram-negative <i>Pseudomonas aeruginosa</i> and <i>Escherichia coli</i>. The fibres have antibacterial activity against Gram-positive and Gram-negative bacteria. The largest inhibition zones were obtained for the Gram-positive bacteria <i>Staphylococcus aureus</i>, ranging from 1.5 to 4.5 mm, depending on the concentration of CuMPs. The morphology of the fibres' surfaces was examined by means of scanning electron microscopy (SEM) and optical microscopy (OM). The changes in the polymer structure chemistry are studied by Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, X-ray structure studies (WAXS and SAXS) and an energy-dispersive spectroscopy (EDS) analysis. The newly obtained bioactive polyamide fibres can be used in many areas, including medicine, clothing and environmental protection for the production of filters. Acetanilide ; Polyamide ; Copper ; Materials science ; Nuclear chemistry ; Chemistry ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Engineering biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials ; Additive Manufacturing and 3D Printing Technologies