jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Natalia I. Borzdun | Artyom D. Glova | Sergey V. Larin | Sergey V. Lyulin
Source: Nanomaterials (article, 2022-08-20)
Field: Chemistry — Analytical Chemistry

Influence of Asphaltene Modification on Structure of P3HT/Asphaltene Blends: Molecular Dynamics Simulations Further development and commercialization of bulk heterojunction (BHJ) solar cells require the search for novel low-cost materials. The present study addresses the relations between the asphaltenes' chemical structure and the morphology of the poly(3-hexylthiohene) (P3HT)/asphaltene blends as potential materials for the design of BHJ solar cells. By means of all-atom molecular dynamics simulations, the formation of heterophase morphology is observed for the P3HT-based blends with carboxyl-containing asphaltenes, as well as the aggregation of the asphaltenes into highly ordered stacks. Although the π-π interactions between the polyaromatic cores of the asphaltenes in solutions are sufficient for the molecules to aggregate into ordered stacks, in a blend with a conjugated polymer, additional stabilizing factors are required, such as hydrogen bonding between carboxyl groups. It is found that the asphaltenes' aliphatic side groups may improve significantly the miscibility between the polymer and the asphaltenes, thereby preventing the formation of heterophase morphology. The results also demonstrate that the carboxyl-containing asphaltenes/P3HT ratio should be at least 1:1, as a decrease in concentration of the asphaltenes leads to the folding of the polymer chains, lower ordering in the polymer phase and the destruction of the interpenetrating 3D structure formed by P3HT and the asphaltene phases. Overall, the results of the present study for the first time reveal the aggregation behavior of the asphaltenes of varying chemical structures in P3HT, as well the influence of their presence and concentration on the polymer phase structure and blend morphology, paving the way for future development of BHJ solar cells based on the conjugated polymer/asphaltene blends. Asphaltene ; Molecular dynamics ; Materials science ; Chemical engineering ; Chemical physics ; Thermodynamics ; Computational chemistry ; Chemistry ; Engineering ; Physics Petroleum Processing and Analysis ; Crystallography and molecular interactions ; Corrosion Behavior and Inhibition
Authors: Ivany Romero-Sanchez | Ilian Pihlajamaa | Adžić N. | Laura E. Castellano | Emmanuel Stiakakis | Christos N. Likos | Marco Laurati
Source: Florence Research (University of Florence) (article, 2022-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Blunt-end driven re-entrant ordering in quasi two-dimensional dispersions of spherical DNA brushes We investigate the effects of crowding on the conformations and assembly of confined, highly charged, and thick polyelectrolyte brushes in the osmotic regime. Particle tracking experiments on increasingly dense suspensions of colloids coated with ultralong double-stranded DNA (dsDNA) fragments reveal nonmonotonic particle shrinking, aggregation, and re-entrant ordering. Theory and simulations show that aggregation and re-entrant ordering arise from the combined effect of shrinking, which is induced by the osmotic pressure exerted by the counterions absorbed in neighbor brushes and of a short-range attractive interaction competing with electrostatic repulsion. An unconventional mechanism gives origin to the short-range attraction: blunt-end interactions between stretched dsDNA fragments of neighboring brushes, which become sufficiently intense for dense and packed brushes. The attraction can be tuned by inducing free-end backfolding through the addition of monovalent salt. Our results show that base stacking is a mode parallel to hybridization to steer colloidal assembly in which attractions can be fine-tuned through salinity and, potentially, grafting density and temperature. Chemical physics ; Colloid ; Materials science ; Counterion ; Polyelectrolyte ; Osmotic pressure ; Particle (ecology) ; Stacking ; Range (aeronautics) ; Nanotechnology ; Chemical engineering ; Polymer ; Chemistry ; Ion ; Composite material Polymer Surface Interaction Studies ; Electrostatics and Colloid Interactions ; Advanced biosensing and bioanalysis techniques
Authors: Gi Jung Lee | Seung Chan Hong | Jung-Gyun Lee | Jae‐Hyeon Ko | Taehee Park | Young Wook Ko | S. G. Lushnikov
Source: Nanomaterials (article, 2022-03-27)
Field: Materials Science — Materials Chemistry

Substantial Improvement of Color-Rendering Properties of Conventional White LEDs Using Remote-Type Red Quantum-Dot Caps A new type of remote red quantum-dot (QD) component was designed and fabricated to improve the color-rendering properties of conventional white LED (light-emitting diode) lightings. Based on an optical simulation, the rectangular cavity-type QD cap was designed with an opening window on the top surface. Red QD caps were fabricated using a typical injection molding technique and CdSe/ZnS QDs with a core/shell structure whose average size was ~6 nm. Red QD caps were applied to conventional 6-inch, 15-W white LED downlighting consisting of 72 LEDs arrayed concentrically. The red QD caps placed over white LEDs enhanced the red components in the long-wavelength range resulting in the increase of the color rendering index (CRI) from 82.9 to 94.5. The correlated color temperature was tuned easily in a wide range by adopting various configurations consisting of different QD caps. The spatial and angular homogeneities were secured on the emitting area because QD caps placed over the white LEDs did not exhibit any substantial optical path length difference. The present study demonstrates that adopting QD caps in conventional LED lightings provides a flexible and efficient method to realize a high color-rendering property and to adjust correlated color temperature appropriately for a specific application. Color rendering index ; Light-emitting diode ; Quantum dot ; Materials science ; Optoelectronics ; Optics ; Diode ; Color temperature ; Rendering (computer graphics) ; Wavelength ; Physics ; Computer science ; Computer graphics (images) Quantum Dots Synthesis And Properties ; Photonic Crystals and Applications ; Semiconductor Quantum Structures and Devices
Authors: Johann B. Kasper | Pattama Saisaha | C. Maurits de Roo | Mitchell J. Groen | Laia Vicens | Margarida Borrell | Johannes W. de Boer | Ronald Hage | Miguel Costas | Wesley R. Browne
Source: ChemCatChem (article, 2022-11-07)
Field: Chemistry — Inorganic Chemistry

A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H<sub>2</sub>O<sub>2</sub> and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst The mechanism and the reactive species involved in the oxidation of alkenes, and alcohols with H<sub>2</sub>O<sub>2</sub>, catalysed by an <i>in situ</i> prepared mixture of a Mn<sup>II</sup> salt, pyridine-2-carboxylic acid and a ketone is elucidated using substrate competition experiments, kinetic isotope effect (KIE) measurements, and atom tracking with <sup>18</sup>O labelling. The data indicate that a single reactive species engages in the oxidation of both alkenes and alcohols. The primary KIE in the oxidation of benzyl alcohols is ca. 3.5 and shows the reactive species to be selective despite a zero order dependence on substrate concentration, and the high turnover frequencies (up to 30 s<sup>-1</sup>) observed. Selective <sup>18</sup>O labelling identifies the origin of the oxygen atoms transferred to the substrate during oxidation, and is consistent with a highly reactive, <i>e. g</i>., [Mn<sup>V</sup>(O)(OH)] or [Mn<sup>V</sup>(O)<sub>2</sub>], species rather than an alkylperoxy or hydroperoxy species. Catalysis ; Chemistry ; Alkane ; Heterogeneous catalysis ; Alcohol oxidation ; Alkene ; Medicinal chemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Porphyrin and Phthalocyanine Chemistry
Authors: In Hwa Cho | Hyo Jung Kim
Source: Applied Science and Convergence Technology (article, 2022-11-14)
Field: Materials Science — Materials Chemistry

Thin Film Characterization via Synchrotron X-ray Experiments: XRR-TXRF, GIWAXS, 3D RSM X-ray is an essential probe for observing, from the nano to atomic scale, the physical and chemical properties of thin films, such as film thickness, electron densities, and features related to crystal structures. In particular, bright and collimated synchrotron (SR) X-rays have enabled various in situ experiments combined with multiple measurements of X-rays and other probes. In this report, we provide basic information on SRrelated X-ray experiments, such as X-ray reflectivity-Total reflection X-ray fluorescence, Grazing incidence wide-angle X-ray scattering, and 3-dimensional reciprocal space mapping, for thin film research. Synchrotron ; X-ray reflectivity ; Characterization (materials science) ; Materials science ; X-ray ; Thin film ; Optics ; Nanotechnology ; Physics Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: F. Guillou | H. Yibole | Narsu Bai | V. Hardy
Source: Results in Physics (article, 2022-12-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Correlation between deformation and total entropy change at the first-order magnetic transition of Fe2P-based magnetocaloric materials While there is a growing consensus that lattice is an important source of entropy change at structural or elastic first-order magnetic transitions (FOMT) with finite volume change, the case of volume preserving transitions (ΔV = 0) remains more controversial. Here, the evolution of the total transition entropy change within the Fe2P family is presented as a function of the discontinuity on the ratio of the cell parameters. A striking correlation between ΔStr and Δ(c/a) is observed. This relationship is a first step towards a systematization of the FOMT properties in the Fe2P materials system. It also demonstrates that deformation can play a leading role in volume preserving FOMT. Magnetic refrigeration ; Entropy (arrow of time) ; Discontinuity (linguistics) ; First order ; Condensed matter physics ; Statistical physics ; Materials science ; Physics ; Thermodynamics ; Magnetic field ; Mathematics ; Magnetization ; Mathematical analysis ; Quantum mechanics ; Applied mathematics Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; High Entropy Alloys Studies
Authors: Shinnosuke Horiuchi | Hirotaka Hiroiwa | Eri Sakuda | Yasuhiro Arikawa | Keisuke Umakoshi
Source: Chemical Communications (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

An asymmetric Pt diimine acetylide complex providing unique luminescent multinuclear sandwich complexes with Cu salts The formation and photophysical properties of two types of sandwich complexes supported by asymmetric Pt complex units having two different acetylide moieties are reported. The asymmetric Pt complex unit was obtained <i>via</i> acetylide metathesis reaction between two types of symmetric Pt complexes. The reversible acetylide exchange reaction was effectively suppressed by the incorporation of Cu ions to give unique chiral Pt<sub>4</sub>Cu<sub>3</sub> and achiral Pt<sub>2</sub>Cu<sub>4</sub>Br<sub>4</sub> sandwich complexes. The sandwich complexes exhibited moderate photoluminescence in the solid state, and their photophysical properties depended on the sandwich structures. These results suggest that asymmetric Pt complex units can give remarkable assembled structures by the concerted effect of labile coordination bonds and weak noncovalent interactions. Acetylide ; Luminescence ; Diimine ; Chemistry ; Photoluminescence ; Photochemistry ; Crystallography ; Polymer chemistry ; Materials science ; Catalysis ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jessica B. Martins | Carlos E. V. de Moura | Gildas Goldsztejn | Oksana Travnikova | R. Guillemin | Iyas Ismail | L. Journel | Dimitris Koulentianos | Mario Barbatti | A. F. Lago | D. Céolin | Maria Luiza M. Rocco | R. Püttner | M. N. Piancaśtelli | M. Simon | T. Marchenko
Source: Physical Chemistry Chemical Physics (article, 2022-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy We propose a novel approach for an indirect probing of conjugation and hyperconjugation in core-excited molecules using resonant Auger spectroscopy. Our work demonstrates that the changes in the electronic structure of thiophene (C<sub>4</sub>H<sub>4</sub>S) and thiazole (C<sub>3</sub>H<sub>3</sub>NS), occurring in the process of resonant sulfur K-shell excitation and Auger decay, affect the stabilisation energy resulting from π-conjugation and hyperconjugation. The variations in the stabilisation energy manifest themselves in the resonant S KL<sub>2,3</sub>L<sub>2,3</sub> Auger spectra of thiophene and thiazole. The comparison of the results obtained for the conjugated molecules and for thiolane (C<sub>4</sub>H<sub>8</sub>S), the saturated analogue of thiophene, has been performed. The experimental observations are interpreted using high-level quantum-mechanical calculations and the natural bond orbital analysis. Thiophene ; Chemistry ; Conjugated system ; Spectroscopy ; Hyperconjugation ; Auger electron spectroscopy ; Thiazole ; Photochemistry ; Excited state ; Molecule ; Auger ; Atomic physics ; Organic chemistry ; Polymer Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Molecular Junctions and Nanostructures
Authors: Viktor E. G. Bengtsson | Laura Pacoste | J.M. de la Rosa-Trevín | Gerhard Höfer | Xiaodong Zou | Hongyi Xu
Source: Journal of Applied Crystallography (article, 2022-04-22)
Field: Materials Science — Surfaces, Coatings and Films

<i>Scipion-ED</i>: a graphical user interface for batch processing and analysis of 3D ED/MicroED data Three-dimensional electron diffraction (3D ED)/microcrystal electron diffraction (MicroED) techniques are gaining in popularity. However, the data processing often does not fit existing graphical user interface software, instead requiring the use of the terminal or scripting. <i>Scipion-ED</i>, described in this article, provides a graphical user interface and extendable framework for processing of 3D ED/MicroED data. An illustrative project is described, in which multiple 3D ED/MicroED data sets collected on tetragonal lysozyme were processed with <i>DIALS</i> through the <i>Scipion-ED</i> interface. The ability to resolve unmodelled features in the electrostatic potential map was compared between three strategies for merging data sets. Graphical user interface ; Computer graphics (images) ; Computer science ; Nanotechnology ; Materials science ; Operating system Electron and X-Ray Spectroscopy Techniques ; Ion-surface interactions and analysis ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Muritala Alade Amidu | Yacine Addad | Akihide Hidaka
Source: Energies (article, 2022-07-25)
Field: Materials Science — Materials Chemistry

Sensitivity Analysis of Ex-Vessel Corium Coolability Models in MAAP5 Code for the Prediction of Molten Corium–Concrete Interaction after a Severe Accident Scenario A postulated progressing severe accident scenario has been simulated using MAAP5 code with the focus on ex-vessel cooling of molten corium in the reactor cavity. Various parameters associated with the prediction of molten corium–concrete interaction (MCCI) are identified. Accordingly, a sensitivity analysis is performed to assess the impact of these parameters on the predicted cavity floor erosion depth during this MCCI postulated accident. The sensitivity index of each variable parameter is determined using the Cotter indices method and Sobol′ indices method. At the early stage of the accident, the predicted cavity floor erosion depth is found to be highly sensitive to the downward heat transfer coefficient parameter with Cotter and Sobol′ indices of 94% and 50%, respectively. At the late phase of the accident, however, the cavity floor erosion depth becomes sensitive to melt eruption (Cotter index of 40%), water ingression (Cotter index of 13%), and particulate bed (Cotter index of 15%) parameters alongside the downward heat transfer coefficient (Cotter index of 16%) with the melt eruption parameter becoming dominant. Thus, the sensitivity of the code′s predictions can be minimized by improving the physical models associated with these parameters. Moreover, the sensitivity indices of these parameters can be used by model developers to identify unimportant parameters in a bid to reduce the dimension of the problem with the aim of improving the current predictive capabilities to conduct MCCI-related safety analyses. Corium ; Sobol sequence ; Sensitivity (control systems) ; Heat transfer ; Mechanics ; Materials science ; Engineering ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear Engineering Thermal-Hydraulics
Authors: Elton Pan | Christopher Karpovich | Elsa Olivetti
Source: arXiv (Cornell University) (preprint, 2022-10-21)
Field: Materials Science — Materials Chemistry

Deep Reinforcement Learning for Inverse Inorganic Materials Design A major obstacle to the realization of novel inorganic materials with desirable properties is the inability to perform efficient optimization across both materials properties and synthesis of those materials. In this work, we propose a reinforcement learning (RL) approach to inverse inorganic materials design, which can identify promising compounds with specified properties and synthesizability constraints. Our model learns chemical guidelines such as charge and electronegativity neutrality while maintaining chemical diversity and uniqueness. We demonstrate a multi-objective RL approach, which can generate novel compounds with targeted materials properties including formation energy and bulk/shear modulus alongside a lower sintering temperature synthesis objectives. Using this approach, the model can predict promising compounds of interest, while suggesting an optimized chemical design space for inorganic materials discovery. Realization (probability) ; Reinforcement learning ; Electronegativity ; Inverse ; Computer science ; Materials science ; Nanotechnology ; Artificial intelligence ; Chemistry ; Mathematics Quantum Dots Synthesis And Properties ; Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices
Authors: Seon-Chil Kim | Hongsik Byun
Source: Scientific Reports (article, 2022-12-29)
Field: Materials Science — Polymers and Plastics

Development of ultra-thin radiation-shielding paper through nanofiber modeling of morpho butterfly wing structure In medical institutions, radiation shielding is an effective strategy to protect medical personnel and patients from exposure. Reducing the weight of the shield worn by medical personnel in the radiation generating area plays a key role in improving their productivity and mobility. In this study, a new lightweight radiation shield was developed by electrospinning a polymer-tungsten composite material to produce nanofibers with a multi-layered thin-film structure similar to that of a morpho butterfly wing. The fabricated shield was in the form of 0.1 mm thick flexible shielding paper. The multi-layer structure of the thin shielding paper was obtained through nanofiber pattern formation via electrospinning a dispersion of tungsten particles. At 0.1 mm thickness, the paper's shielding rate was 64.88% at 60 keV. Furthermore, at 0.3 mm thick and arranged in a laminated structure, the shielding rate was 90.10% and the lead equivalent was 0.296 mmPb. When used as an apron material, the weight can be reduced by 45% compared to existing lead products. In addition, the material is highly processable and can be used to manufacture various flexible products, such as hats, gloves, underwear, and scarves used in medical institutions. Morpho ; Butterfly ; Nanofiber ; Electromagnetic shielding ; Radiation shielding ; Wing ; Computer science ; Biology ; Physics ; Materials science ; Optics ; Nanotechnology ; Ecology ; Composite material Polymer Nanocomposite Synthesis and Irradiation ; Radiation Shielding Materials Analysis ; Material Properties and Applications
Authors: Sarveshwar Kasarla | M Ramachandran | Vidhya Prasanth | Frdric Kuznik | Joseph Virgone | Jean Noel | J Refonaa | Ngoc Dinh Tran | Nguyen Huy | Hoang Dinh Trung | Roop Van Thuc | Mohd Raj | Anil Anul Haq | Kumar | Rajeshwari Jain | Pramod Salunkhe | Prashant Shembekar | Ananda Hati | Prasun Shankar | Chakrabarti | H Jemal | Ng Abawajy | Keong | M Kurinjimalar Ramu | Manjula Ramachandran | Selvam | Paliwal | Julian Priyanka | Abolfazl Webber | Mehbodniya | Anul Mohd | Anil Haq | Prem Kumar | Chaurasiya Kumar | Sayanthan Ramakrishnan | Xiaoming Wang | Jay Sanjayan | John Wilson | Sudha Rajesh | Yousef Methkal | Abd Algani | Mohammed Saleh | Al Ansari | Bhuvaneswari Balachander | Roop Raj | B Iskandar Muda | S Bala | Balaji | Guobing Zhou | Yinping Zhang | Xin Wang | Kunping Lin | Wei Xiao | Mekala Reddy | D Harinath | Vinay Sheela | Abhay Kumar Parbot | Sharma | ; Dr Pallavi | Ramachandran | ; Vimala Saravanan | Anusuya Sowmiya | Periyasamy | Rakesh Pandey | Anil Kumar | Ajay Kumar | Mandal | Chandra Prakash | R Narayanan | N Ganesh | S Chinnasami | R Rajeshwari | Kumar Pandey | Anil Rakesh | Behzad Mandal | Vaferi | ; Pon Bharathi | ; Soniya Sriram | Sowmiya | Azadeh Mozhdehfarahbakhsh | Saman Chitsazian | Prasun Chakrabarti | Tulika Chakrabarti | Babak Kateb | Mohammad Nami | Yanlai Zhang | Shuangfeng Wang | Zhonghao Rao
Source:  (article, 2022-09-01)
Field: Materials Science — Polymers and Plastics

Phase Change Material and Application of Stabilized PCM Emulsion Phase transmitters absorb or emit large amounts of material called ambient heat when their body position changes. The material again liquefies from the solid. The substance changes from gas to liquid. Evaporation: The substance changes from a liquid to a gas. The converted to the liquid state without moving directly into the gas. There are many factors to consider when choosing a phase change material. A better PCM will have higher thermal conductivity, higher thermal conductivity, higher specific heat and density and longer reliability. When repeated Cycling, The material undergoes a phase change and changes from one form to another. Melting, freezing, evaporation and condensation are examples of phase changes. Phase change materials are effective because the fuse solidifies at a specific, defined temperature and is suitable for temperature control. Molten materials are more efficient at absorbing thermal energy compared to sensitive thermal energy materials. Examples of phase changes are melting, freezing, condensing, evaporation and sublimation. Abstraction involves the conversion of a gas into a liquid. Emulsion ; Phase (matter) ; Phase-change material ; Materials science ; Phase change ; Composite material ; Chemical engineering ; Chemistry ; Thermodynamics ; Engineering ; Physics ; Organic chemistry Polymer composites and self-healing ; Phase Change Materials Research