jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Haoyu Gong | Jinyi Lin | Huibin Sun
Source: Nanomaterials (review, 2023-07-17)
Field: Materials Science — Materials Chemistry

Nanocrystal Array Engineering and Optoelectronic Applications of Organic Small-Molecule Semiconductors Organic small-molecule semiconductor materials have attracted extensive attention because of their excellent properties. Due to the randomness of crystal orientation and growth location, however, the preparation of continuous and highly ordered organic small-molecule semiconductor nanocrystal arrays still face more challenges. Compared to organic macromolecules, organic small molecules exhibit better crystallinity, and therefore, they exhibit better semiconductor performance. The formation of organic small-molecule crystals relies heavily on weak interactions such as hydrogen bonds, van der Waals forces, and π-π interactions, which are very sensitive to external stimuli such as mechanical forces, high temperatures, and organic solvents. Therefore, nanocrystal array engineering is more flexible than that of the inorganic materials. In addition, nanocrystal array engineering is a key step towards practical application. To resolve this problem, many conventional nanocrystal array preparation methods have been developed, such as spin coating, etc. In this review, the typical and recent progress of nanocrystal array engineering are summarized. It is the typical and recent innovations that the array of nanocrystal array engineering can be patterned on the substrate through top-down, bottom-up, self-assembly, and crystallization methods, and it can also be patterned by constructing a series of microscopic structures. Finally, various multifunctional and emerging applications based on organic small-molecule semiconductor nanocrystal arrays are introduced. Nanocrystal ; Materials science ; Organic semiconductor ; Nanotechnology ; Crystal engineering ; Semiconductor ; Crystallinity ; van der Waals force ; Molecule ; Optoelectronics ; Hydrogen bond ; Chemistry ; Organic chemistry ; Composite material Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Organic Light-Emitting Diodes Research
Authors: R. Gowtham Raj | Guddla Gayatri Tanuja | C. Labesh Kumar | Noel Anurag Prashanth Nittala | M.K. Srinath | Sherzod Abdullaev | Din Bandhu
Source: International Journal on Interactive Design and Manufacturing (IJIDeM) (article, 2023-08-25)
Field: Materials Science — Polymers and Plastics

Influence of twin-screw elements on dispersion of nano-clay in vinyl ester polymer composites using Taguchi’s orthogonal array technique Abstract This work aims to experimentally investigate the influence of screw elements on the dispersion of Cloisite-15A in vinyl ester based on the design of experiments using MINITAB-V16 software. Experiments were designed considering two main factors such as Cloisite-15A loading (1, 2, 3, and 4 wt%) and type of screw elements with a varying number of kneading elements (type 1 with 55 mm, kneading elements and type 2 with 90 mm, kneading elements). The dispersion procedure of Cloisite-15A in vinyl ester was carried out by a combination of both ultrasonication and then twin-screw extrusion. The influence of these factors on the tensile strength and hardness was studied using an experimental layout possessing Taguchi’s L 8 Orthogonal Array technique. ANOVA of the experimental results revealed the dispersion of Cloisite-15A with vinyl ester proved to be better when processed with type 2 screw elements having more kneading screws. The S/N ratio study showed that the Cloisite-15A loading had the greatest impact on the type 2 screw's tensile and hardness values for the Cloisite-15A/vinyl ester gel coats when treated at 230 rpm with 10 passes. The probability graphs led to the conclusion that, with a 95% confidence interval, all response values were distributed equally along the normal probability plot's trend. In order to achieve the best response in terms of mechanical strength, the Grey Relational Analysis (GRA) helped identify the best combination of process variables. This combination was known to be 4 wt% Cloisite-15A loading, with type 2 screw processed at 230 rpm with 10 passes. The SEM and XRD showed the absence of agglomeration and better exfoliation of Cloisite-15A in the gel coats with 4 wt% of clay loading. Taguchi methods ; Materials science ; Vinyl ester ; Orthogonal array ; Ultimate tensile strength ; Extrusion ; Dispersion (optics) ; Composite material ; Design of experiments ; Polymer ; Mathematics ; Copolymer Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Tribology and Wear Analysis
Authors: Rajan Saini | Daniel R. Neuville | Randall E. Youngman | Ashutosh Goel
Source: Journal of Non-Crystalline Solids (article, 2023-08-19)
Field: Materials Science — Ceramics and Composites

Deciphering the structural origins of high sulfur solubility in vanadium-containing borosilicate glasses Borosilicate glass ; Vanadium ; Solubility ; Sulfur ; Materials science ; Inorganic chemistry ; Mineralogy ; Chemistry ; Metallurgy ; Physical chemistry Glass properties and applications ; Mineralogy and Gemology Studies ; Material Dynamics and Properties
Authors: Evan P. Jahrman | Kimber L. Stamm Masias | Torin C. Peck | Charles A. Roberts
Source: X-Ray Spectrometry (article, 2023-01-12)
Field: Materials Science — Materials Chemistry

X‐ray absorption fine structure characterization of a multicomponent spinel catalyst Abstract Demand for high‐performing, inexpensive catalysts has motivated the development of mixed 3d transition metal architectures. Here, x‐ray spectroscopies are uniquely positioned to inform intensive searches of compositional spaces by elucidating structure–function relationships. However, thorough analyses of complex systems are often non‐trivial. In this work, one such example was pursued, a chemical series of spinel‐based emissions catalysts of the general formula Mn 0.1 Cu x Co 2.9− x O 4 for 0.1 ≤ x ≤ 0.8. The local electronic and atomic structures of these materials were characterized by x‐ray absorption near edge structure (XANES) and extended x‐ray absorption fine structure (EXAFS) analyses, respectively. EXAFS analyses required models to be constructed that captured the relevant structural changes across the chemical series. Building these models required insights from XANES, x‐ray diffraction (XRD), and inductively coupled plasma atomic emission spectroscopy analyses. XANES measurements at the Co K‐edge, when complemented with ab initio multiple scattering calculations, suggested that the fraction of Co atoms in the octahedral sites of the spinel increased as the concentration of substituted Cu increased. Similarly, XANES measurements at the Mn K‐edge suggested that the occupancy of the first coordination shell varied throughout the series. Finally, the XRD results revealed an impurity, a CuO phase, formed at higher copper concentrations. This is consistent with the results of the principal component analysis performed on the Cu K‐edge XANES spectra. These hypotheses were incorporated into the EXAFS fitting models and are consistent with the subsequent quantitative analyses. XANES ; Extended X-ray absorption fine structure ; Spinel ; Absorption (acoustics) ; Materials science ; Analytical Chemistry (journal) ; Coordination number ; Ab initio ; Absorption spectroscopy ; X-ray absorption spectroscopy ; Chemistry ; Crystallography ; Spectroscopy ; Physics ; Metallurgy ; Ion X-ray Diffraction in Crystallography ; X-ray Spectroscopy and Fluorescence Analysis ; Magnetic Properties and Synthesis of Ferrites
Authors: Krishna Rajan | Jörg Behler | Chris J. Pickard
Source: Materials Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Introduction to Materials Informatics Krishna Rajan, Jörg Behler and Chris J. Pickard introduce the Materials Advances themed collection on Materials Informatics. Informatics ; Computer science ; Engineering ethics ; Data science ; Engineering ; Electrical engineering Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Advanced Materials Characterization Techniques
Authors: Mona Khamis | Gamal A. Gouda | Adham M. Nagiub
Source: Al-Azhar Bulletin of Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Green Synthesis Of Zinc Oxide Nanoparticles: Characterization, Organic Dye Degradation And Evaluation Of Their Antibacterial Activity The aim of this work is the green synthesis of zinc oxide nanoparticles (ZnO NPs) via red onion extract. The ZnO NPs wurtzite hexagonal structure was identified through X-ray diffraction (XRD) analysis, with an average crystallite size of 8.13 nm. The capping and stabilization of ZnO NPs biosynthesis were supported by an analysis of infrared spectra (FT-IR). The absorption peak at 374 nm with an energy bandgap of 3.32 eV was discovered via UV-Vis analysis. A morphological study was done by SEM and TEM techniques, and showed that spherical ZnO NPs with diameters ranging from 2.83 to 15.35 nm had formed. Using EDS, it was possible to identify the high purity, intensity, and crystalline width of zinc and oxygen. The removal rates of methylene blue (MB) by photocatalysis and adsorption were compared utilizing ZnO NPs. Under sunlight, the photodegradation of MB 10 mg/L has been examined. It was found that maximum decolorization efficiency happened after 120 minutes and a dose of 25 mg of ZnO NPs. The adsorption capacity (qm) was calculated by the Langmuir equation to be 10.8 mg/g. The kinetic analysis suggests the pseudo-second order model was followed during MB adsorption via the NPs. The findings showed that the photocatalytic and adsorption approaches removed the dye up to 95.2 % more efficiently than in earlier research. ZnO NPs exhibited better antibacterial action against E. coli than S. aureus bacteria when compared to a common antibiotic like Ciprofloxacin. Photodegradation ; Wurtzite crystal structure ; Photocatalysis ; Zinc ; Adsorption ; Nanoparticle ; Nuclear chemistry ; Crystallite ; Materials science ; Antibacterial activity ; Band gap ; Methylene blue ; Chemistry ; Nanotechnology ; Organic chemistry ; Catalysis Nanoparticles: synthesis and applications ; Water and Wastewater Treatment
Authors: Michal Trachta | Tomáš Volný | Miroslav Rubeš | Roman Bulánek | Ota Bludský
Source: The Journal of Physical Chemistry C (article, 2023-04-26)
Field: Chemistry — Inorganic Chemistry

QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials A QM-MM methodology to improve the theoretical description of slow diffusion in microporous materials using ab initio data is presented. At a modest computational cost, the two-step ab initio correction to activation energy significantly enhances force field model performance. This approach was applied to the small hydrocarbons (C1–C3) diffusion through 8MRs (8-membered rings) in siliceous zeolites. The improved ab initio description of the hydrocarbon transition states in 8MRs leads to more systematic behavior of the method that captures the trends in experimental measurements. The proposed method may be broadly applied to a wide variety of systems for which empirical potentials of sufficient quality are not available. Microporous material ; Ab initio ; Diffusion ; Ab initio quantum chemistry methods ; Statistical physics ; Materials science ; Porous medium ; Field (mathematics) ; Computational chemistry ; Variety (cybernetics) ; Force field (fiction) ; Thermodynamics ; Porosity ; Computer science ; Chemistry ; Physics ; Mathematics ; Molecule ; Quantum mechanics ; Organic chemistry Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Advanced Chemical Physics Studies
Authors: Anjali R. Verma | Korak Kumar Ray | Maya Bodick | Colin D. Kinz-Thompson | Ruben L. Gonzalez
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-08-17)
Field: Materials Science — Materials Chemistry

Increasing the accuracy of single-molecule data analysis using tMAVEN Time-dependent single-molecule experiments contain rich kinetic information about the functional dynamics of biomolecules. A key step in extracting this information is the application of kinetic models, such as hidden Markov models (HMMs), which characterize the molecular mechanism governing the experimental system. Unfortunately, researchers rarely know the physico-chemical details of this molecular mechanism <i>a priori,</i> which raises questions about how to select the most appropriate kinetic model for a given single-molecule dataset and what consequences arise if the wrong model is chosen. To address these questions, we have developed and used time-series Modeling, Analysis, and Visualization ENvironment (tMAVEN), a comprehensive, open-source, and extensible software platform. tMAVEN can perform each step of the single-molecule analysis pipeline, from pre-processing to kinetic modeling to plotting, and has been designed to enable the analysis of a single-molecule dataset with multiple types of kinetic models. Using tMAVEN, we have systematically investigated mismatches between kinetic models and molecular mechanisms by analyzing simulated examples of prototypical single-molecule datasets exhibiting common experimental complications, such as molecular heterogeneity, with a series of different types of HMMs. Our results show that no single kinetic modeling strategy is mathematically appropriate for all experimental contexts. Indeed, HMMs only correctly capture the underlying molecular mechanism in the simplest of cases. As such, researchers must modify HMMs using physico-chemical principles to avoid the risk of missing the significant biological and biophysical insights into molecular heterogeneity that their experiments provide. By enabling the facile, side-by-side application of multiple types of kinetic models to individual single-molecule datasets, tMAVEN allows researchers to carefully tailor their modeling approach to match the complexity of the underlying biomolecular dynamics and increase the accuracy of their single-molecule data analyses. Computer science ; A priori and a posteriori ; Hidden Markov model ; Biological system ; Pipeline (software) ; Mechanism (biology) ; Biomolecule ; Markov chain ; Kinetic energy ; Data mining ; Experimental data ; Software ; Artificial intelligence ; Nanotechnology ; Machine learning ; Physics ; Mathematics ; Materials science ; Biology Machine Learning in Materials Science ; Advanced Fluorescence Microscopy Techniques ; Gene Regulatory Network Analysis
Authors: Congwei Wang | Dinglei Zhao | Yongjun Xie | Qiang Zhou | Haiyang Yang
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Biomaterials

The preparation and characterization of self-healing hydrogels based on polypeptides with a dual response to light and hydrogen peroxide Injectable self-healing hydrogels are being widely used in drug delivery, tissue engineering, and other fields. Because of their excellent biocompatibility and biodegradability, polypeptides are an ideal candidate for preparing injectable self-healing hydrogels. In this study, a polypeptide-based hydrogel with dual response to hydrogen peroxide and light was obtained by copolymerizing 4-arm PEG-amine, <i>N</i>-(<i>p</i>-nitrophenoxycarbonyl)-l-methionine, and <i>N</i>-(<i>p</i>-nitrophenoxycarbonyl)-γ-<i>o</i>-nitrobenzyl-l-glutamate. The hydrogel exhibits injectable self-healing behavior due to the hydrophobic interactions among peptide blocks, which also act as the reservoir of hydrophobic drug molecules. In the presence of hydrogen peroxide or under light irradiation, the thioether bond in methionine was oxidized to sulfoxide, whereas the <i>o</i>-nitro benzyl ester bond was broken to form glutamic acid. As a result, the corresponding hydrophobic blocks of polypeptide become hydrophilic, accelerating the release of drug molecules loaded in the polypeptide hydrophobic blocks. Using this technique, the controlled release of hydrophobic drug molecules was achieved. Our efforts could provide a new strategy for the preparation of self-healing hydrogels based on polypeptides with a dual response to hydrogen peroxide and light. In this view, the practical application of polypeptides in drug delivery, tissue engineering, and other fields, could be expanded and advanced. Hydrogen peroxide ; Self-healing hydrogels ; Self-healing ; Dual (grammatical number) ; Chemistry ; Characterization (materials science) ; Dual role ; Polymer chemistry ; Materials science ; Combinatorial chemistry ; Nanotechnology ; Organic chemistry ; Medicine Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Photoreceptor and optogenetics research
Authors: Markus J. Buehler
Source: arXiv (Cornell University) (preprint, 2023-06-30)
Field: Materials Science — Materials Chemistry

MeLM, a generative pretrained language modeling framework that solves forward and inverse mechanics problems We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic. Computer science ; Generative grammar ; Bridging (networking) ; Modal ; Nonlinear system ; Theoretical computer science ; Artificial intelligence ; Physics Machine Learning in Materials Science
Authors: Arijit Jana | Amoghavarsha Ramachandra Kini | Thalappil Pradeep
Source:  (article, 2023-03-31)
Field: Materials Science — Materials Chemistry

Atomically Precise Clusters: Chemical Evolution of Molecular Matter at the Nanoscale The chemistry of nanoparticles with atomic precision has become a subject of interest due to the unique physical and chemical properties of these systems in comparison to their bulk counterparts. Nanoparticles typically contain thousands of atoms, arranged in a specific fashion. There is a need to bridge the gap between single atoms and nanoparticles to understand the size evolution of matter. This regime, composed of a few atoms, is called nanoclusters having size in the range of 1 to 3 nm, with a precise number of atoms, with well-defined structure and properties. Most of studied materials in this class are composed of noble metals. Various techniques, including UV/vis spectroscopy, mass spectrometry, and single crystal XRD, reveal their molecular nature. Their unique electronic properties can be used for applications in the fields of catalysis, sensing, magnetism, medicinal, bio-imaging, etc. This article touches upon the basics of nanoclusters, their synthesis, characterization, atomic structures, and supramolecular arrangements. We hope that this work provides a brief understanding of nanoclusters and inspires young scientists to conduct research in the chemistry of clusters. Nanoclusters ; Characterization (materials science) ; Nanotechnology ; Nanoparticle ; Chemical physics ; Supramolecular chemistry ; Nanoscopic scale ; Magnetism ; Materials science ; Nanostructure ; Chemistry ; Physics ; Crystal structure ; Crystallography ; Condensed matter physics Nanocluster Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; X-ray Diffraction in Crystallography
Authors: Anthony P. Gies | David M. Hercules | Arjun Raghuraman | Alex J. Kosanovich | Matthew A. Baker | Sukrit Mukhopadhyay | Ilia J. Kobylianskii | Manjiri Paradkar
Source: Mass Spectrometry Reviews (review, 2023-08-03)
Field: Chemistry — Spectroscopy

Microstructure characterization and mechanistic insight into polyether polyols and their associated polyurethanes This article reviews the analytical tool chest used for characterizing alkoxylates and their associated copolymer mixtures. Specific emphasis will be placed upon the use of mass spectrometry-based techniques as rapid characterization tools for optimizing reaction processes in an industrial R&D setting. An initial tutorial will cover the use of matrix-assisted laser desorption/ionization-mass spectrometry and tandem mass spectrometry fragmentation for detailed component analysis (e.g., polyol and isocyanate) of a model polyurethane-based foam. Next, this critical feedback information will be used with the guidance of mass spectrometry to initiate the development of a new, more efficient, tris(pentafluorophenyl)borane (FAB) catalyst-based alkoxylation process for generating the next generation of glycerin-initiated poly(propylene oxide)-co-poly(ethylene oxide) copolymers. Examples will be provided for each step in the FAB-based optimization process that were required to generate the final product. Following this example, two-dimensional liquid chromatography, supercritical fluid chromatography, and ion mobility separations, along with their coupling to mass spectrometry, will be reviewed for their efficiency in characterizing and quantitating the components within these complex polyether polyol mixtures. Chemistry ; Mass spectrometry ; Isocyanate ; Ethylene oxide ; Propylene oxide ; Borane ; Tandem mass spectrometry ; Characterization (materials science) ; Polyurethane ; Polyol ; Copolymer ; Supercritical fluid ; Polymer ; Chromatography ; Catalysis ; Organic chemistry ; Nanotechnology ; Materials science Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies
Authors: Kaja Bilińska | M. Winiarski
Source: Crystals (article, 2023-09-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications As a result of the high-throughput ab initiocalculations, the set of 34 stable and novel half-Heusler phases was revealed. The electronic structure and the elastic, transport, and thermoelectric properties of these systems were carefully investigated, providing some promising candidates for thermoelectric materials. The complementary nature of the research is enhanced by the deformation potential theory applied for the relaxation time of carriers (for power factor, PF) and the Slack formula for the lattice thermal conductivity (for figure of merit, ZT). Moreover, two exchange-correlation parametrizations were used (GGA and MBJGGA), and a complete investigation was provided for both p- and n-type carriers. The distribution of the maximum PF and ZT for optimal doping at 300 K in all systems was disclosed. Some chemical trends in electronic and transport properties were discussed. The results suggest TaFeAs, TaFeSb, VFeAs, and TiRuAs as potentially valuable thermoelectric materials. TaFeAs revealed the highest values of both PF and ZT at 300 K (PFp = 1.67 mW/K2m, ZTp = 0.024, PFn = 2.01 mW/K2m, and ZTp = 0.025). The findings presented in this work encourage further studies on the novel phases, TaFeAs in particular. Thermoelectric effect ; Thermoelectric materials ; Materials science ; Figure of merit ; Doping ; Condensed matter physics ; Thermodynamics ; Optoelectronics ; Physics Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices