jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hajira Tahir | Muhammad Saad | Osama A. Attala | Waleed A. El-Saoud | Kamal A. Attia | Shaista Jabeen | Jahan Zeb
Source: Materials (article, 2023-01-23)
Field: Materials Science — Materials Chemistry

Sustainable Synthesis of Iron–Zinc Nanocomposites by Azadirachta indica Leaves Extract for RSM-Optimized Sono-Adsorptive Removal of Crystal Violet Dye Environmental pollution has exacerbated the availability of clean water to mankind. In this study, <i>Azadirachta indica</i> leaf extract was used for sustainable synthesis of Fe-Zn nanocomposites (IZNC). The instrumental techniques of Fourier transformed infrared (FTIR) spectroscopy, energy dispersive X-ray spectroscopy (EDS), and scanning electron microscopy (SEM) were used to determine the structural and chemical composition. The overall surface was mildly acidic in nature, as the pH<sub>PZC</sub> was observed to be 6.00. The ultrasonicated adsorption experiments were designed by central composite design (CCD). The best responses, which proposed a contaminants removal of 80.39%, were assessed using the response surface methodology (RSM). By repeating experimental runs at the expected optimum operating parameters (OOP), the method was experimentally affirmed with the %mean error and %RSD<sub>9</sub> being 2.695% and 1.648%, respectively. The interaction of CV dye and the nanocomposite showed tremendous adsorption efficiency towards crystal violet (CV) dye, as revealed by isotherm studies. Fitting kinetics and isotherm models were affirmed by root mean square error (RMSE), χ2, and a Pearson regression coefficient. Thermodynamic studies proved spontaneity of the CV dye adsorption over the nanocomposites. The values for ΔG<sup>o</sup>, ΔH<sup>o</sup>, and ΔS<sup>o</sup> were observed to be -1.089 kJ/mol, 28.59 kJ/mol, and -3.546 kJ/mol, respectively. Recovery of CV dye was carried out in a variety of media, including NaOH, NaCl, and CH<sub>3</sub>COOH. The maximum CV recovery was achieved in an acidic media. The robustness of adsorption was affirmed by the interference of various matrix ions, including KCl, LiCl, NaCl, and MgCl<sub>2</sub>, which did not significantly affect the adsorption process. The maximum adsorption capacity was obtained at a low concentration of LiCl. The results show that a green synthesis approach for nanocomposite synthesis might be an effective and economical way to remove organic contaminants from wastewater. Moreover, it is also effective for effluent treatment plants (ETP) for waste management purposes, in which it may be coupled with chlorine as a disinfectant to purify water that can be used for domestic and irrigation purposes. Crystal violet ; Zinc ; Nanocomposite ; Azadirachta ; Nuclear chemistry ; Chemistry ; Adsorption ; Materials science ; Chemical engineering ; Metallurgy ; Organic chemistry ; Botany ; Nanotechnology ; Microbiology Nanoparticles: synthesis and applications ; Adsorption and biosorption for pollutant removal
Authors: Qinyu Zhu | Douglas R. Tree
Source: Journal of Polymer Science (article, 2023-03-17)
Field: Chemistry — Organic Chemistry

Simulations of morphology control of self‐assembled amphiphilic surfactants Abstract One of the grand challenges of amphiphilic self‐assembly is the design of ordered structures whose morphology or shape can be explicitly and dynamically controlled by adjusting the properties of the amphiphiles or their surroundings. Such a capacity would enable researchers to create synthetic systems with functionality that meets or exceeds biological cells, and provide a robust platform for a broad range of engineering applications such as artificial tissues, drug delivery, and separation membranes. Despite significant progress, important fundamental questions remain unanswered, due in part to the limited resolution and the restricted parameter spaces that are readily accessible in experiments. Computational studies thus provide an important complement to experiments, enabling in‐depth insight into underlying mechanisms and an exploration of the parameter spaces for behavior that has not yet been achieved in experiments. In this review, we briefly introduce fundamental concepts and pertinent experiments related to dynamic shape modulation in self‐assembled amphiphiles. Then, in the bulk of the review, we survey the most influential simulation studies that investigate and identify approaches to control the self‐assembled shape of amphiphiles, with an emphasis on kinetic and mechanical effects. Finally, we conclude with a perspective on future research directions in this exciting field. Amphiphile ; Nanotechnology ; Amphiphilic molecule ; Computer science ; Perspective (graphical) ; Materials science ; Biological system ; Biochemical engineering ; Artificial intelligence ; Copolymer ; Engineering ; Polymer ; Biology Surfactants and Colloidal Systems ; Supramolecular Self-Assembly in Materials ; Advanced Polymer Synthesis and Characterization
Authors: Jie Liang | Ting Fan | Jian-tao Lü | Tianjie Guan | Tingting Deng | Bangyun Xiong
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Dual-mode luminescence anti-counterfeiting and white light emission of NaGdF<sub>4</sub>:Ce,Eu,Tb/carbon dot hydrophilic nanocomposite ink NaGdF<sub>4</sub>:Ce,Eu,Tb nanocrystals were successfully prepared by a one-step hydrothermal method with Ce<sup>3+</sup> ions as sensitizers, Eu<sup>3+</sup> and Tb<sup>3+</sup> ions as activators, and polyethylenimine (PEI) as surfactants. Color-adjustable fluorescence emission was achieved by the energy transfer effect between rare earth ions. Blue fluorescent carbon quantum dots (CDs) with a double UV response under 254 nm and 365 nm excitation were synthesized by a one-step hydrothermal method. A hydrophilic NaGdF<sub>4</sub>:Ce,Eu,Tb/CD composite ink was prepared by an easy physical mixing method. Because of the electrostatic self-assembly effect, the color adjustable luminescence was achieved in a few seconds, and the white light emission with color coordinates of (0.32, 0.32) was obtained. A dual-mode luminescence anti-counterfeiting pattern was designed and achieved by excitation with ultraviolet light at 254 nm and 365 nm. Luminescence ; Nanocomposite ; Materials science ; Carbon fibers ; Inkwell ; Solubility ; White light ; Nanoparticle ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Chemistry ; Composite material ; Organic chemistry Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications
Authors: Gabrielle R. Budziszewski | M. Elizabeth Snell | Tiffany R. Wright | Miranda L. Lynch | Sarah Bowman
Source: Journal of Visualized Experiments (article, 2023-03-10)
Field: Materials Science — Materials Chemistry

High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography X-ray crystallography is the most commonly employed technique to discern macromolecular structures, but the crucial step of crystallizing a protein into an ordered lattice amenable to diffraction remains challenging. The crystallization of biomolecules is largely experimentally defined, and this process can be labor-intensive and prohibitive to researchers at resource-limited institutions. At the National High-Throughput Crystallization (HTX) Center, highly reproducible methods have been implemented to facilitate crystal growth, including an automated high-throughput 1,536-well microbatch-under-oil plate setup designed to sample a wide breadth of crystallization parameters. Plates are monitored using state-of-the-art imaging modalities over the course of 6 weeks to provide insight into crystal growth, as well as to accurately distinguish valuable crystal hits. Furthermore, the implementation of a trained artificial intelligence scoring algorithm for identifying crystal hits, coupled with an open-source, user-friendly interface for viewing experimental images, streamlines the process of analyzing crystal growth images. Here, the key procedures and instrumentation are described for the preparation of the cocktails and crystallization plates, imaging the plates, and identifying hits in a way that ensures reproducibility and increases the likelihood of successful crystallization. Crystallization ; Computer science ; Protein crystallization ; Throughput ; Crystal (programming language) ; Crystal growth ; Process (computing) ; Materials science ; Crystallography ; Chemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Cell Image Analysis Techniques
Authors: William E. Lutz | Jahaun Azadmanesh | Jeffrey J. Lovelace | Carol Kolar | Leighton Coates | Kevin L. Weiss | Gloria E. O. Borgstahl
Source: npj Microgravity (article, 2023-06-03)
Field: Materials Science — Materials Chemistry

Perfect Crystals: microgravity capillary counterdiffusion crystallization of human manganese superoxide dismutase for neutron crystallography The NASA mission Perfect Crystals used the microgravity environment on the International Space Station (ISS) to grow crystals of human manganese superoxide dismutase (MnSOD)-an oxidoreductase critical for mitochondrial vitality and human health. The mission's overarching aim is to perform neutron protein crystallography (NPC) on MnSOD to directly visualize proton positions and derive a chemical understanding of the concerted proton electron transfers performed by the enzyme. Large crystals that are perfect enough to diffract neutrons to sufficient resolution are essential for NPC. This combination, large and perfect, is hard to achieve on Earth due to gravity-induced convective mixing. Capillary counterdiffusion methods were developed that provided a gradient of conditions for crystal growth along with a built-in time delay that prevented premature crystallization before stowage on the ISS. Here, we report a highly successful and versatile crystallization system to grow a plethora of crystals for high-resolution NPC. Crystallization ; Protein crystallization ; Crystal (programming language) ; Neutron ; Crystallography ; Manganese ; Resolution (logic) ; Materials science ; Chemistry ; Analytical Chemistry (journal) ; Nuclear physics ; Physics ; Chromatography Enzyme Structure and Function ; Metabolomics and Mass Spectrometry Studies ; Mitochondrial Function and Pathology
Authors: Hieu A. Doan | Xijun Wang | Randall Q. Snurr
Source: The Journal of Physical Chemistry Letters (article, 2023-05-24)
Field: Materials Science — Materials Chemistry

Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation Since its discovery in zeolites, the [CuOCu]<sup>2+</sup> motif has played an important role in our understanding of selective methane activation over supported metal oxide nanoclusters. Although there are two known C-H bond dissociation mechanisms, namely, homolytic and heterolytic cleavage, most computational studies on optimizing metal oxide nanoclusters for improved methane activation reactivity have focused only on the homolytic mechanism. In this work, both mechanisms were examined for a set of 21 mixed metal oxide complexes of the form of [M<sub>1</sub>OM<sub>2</sub>]<sup>2+</sup> (M<sub>1</sub> and M<sub>2</sub> = Mn, Fe, Co, Ni, Cu, and Zn). Except for pure copper, heterolytic cleavage was found to be the dominant C-H bond activation pathway for all systems. Furthermore, mixed systems including [CuOMn]<sup>2+</sup>, [CuONi]<sup>2+</sup>, and [CuOZn]<sup>2+</sup> are predicted to possess methane activation activity similar to pure [CuOCu]<sup>2+</sup>. These results suggest that both homolytic and heterolytic mechanisms should be considered in computing methane activation energies on supported metal oxide nanoclusters. Heterolysis ; Homolysis ; Nanoclusters ; Bond cleavage ; Chemistry ; Metal ; Oxide ; Dissociation (chemistry) ; Photochemistry ; Methane ; Inorganic chemistry ; Physical chemistry ; Catalysis ; Radical ; Organic chemistry Catalytic Processes in Materials Science ; Nanocluster Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jamieson K. Christie
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (review, 2023-05-21)
Field: Materials Science — Materials Chemistry

Review: understanding the properties of amorphous materials with high-performance computing methods Amorphous materials have no long-range order in their atomic structure. This makes much of the formalism for the study of crystalline materials irrelevant, and so elucidating their structure and properties is challenging. The use of computational methods is a powerful complement to experimental studies, and in this paper we review the use of high-performance computing methods in the simulation of amorphous materials. Five case studies are presented to showcase the wide range of materials and computational methods available to practitioners in this field. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'. Amorphous solid ; Computer science ; Supercomputer ; Formalism (music) ; Complement (music) ; Computational science ; Nanotechnology ; Materials science ; Engineering physics ; Parallel computing ; Physics ; Chemistry Material Dynamics and Properties ; Theoretical and Computational Physics ; Glass properties and applications
Authors: Martin J. Falk | Jiayi Wu | Ayanna Matthews | Vedant Sachdeva | Nidhi Pashine | Margaret L. Gardel | Sidney R. Nagel | Arvind Murugan
Source: Proceedings of the National Academy of Sciences (article, 2023-06-26)
Field: Materials Science — Materials Chemistry

Learning to learn by using nonequilibrium training protocols for adaptable materials Evolution in time-varying environments naturally leads to adaptable biological systems that can easily switch functionalities. Advances in the synthesis of environmentally responsive materials therefore open up the possibility of creating a wide range of synthetic materials which can also be trained for adaptability. We consider high-dimensional inverse problems for materials where any particular functionality can be realized by numerous equivalent choices of design parameters. By periodically switching targets in a given design algorithm, we can teach a material to perform incompatible functionalities with minimal changes in design parameters. We exhibit this learning strategy for adaptability in two simulated settings: elastic networks that are designed to switch deformation modes with minimal bond changes and heteropolymers whose folding pathway selections are controlled by a minimal set of monomer affinities. The resulting designs can reveal physical principles, such as nucleation-controlled folding, that enable such adaptability. Adaptability ; Folding (DSP implementation) ; Computer science ; Set (abstract data type) ; Synthetic biology ; Non-equilibrium thermodynamics ; Distributed computing ; Artificial intelligence ; Biochemical engineering ; Biological system ; Mechanical engineering ; Engineering ; Physics ; Ecology Machine Learning in Materials Science ; Supramolecular Self-Assembly in Materials ; Nanopore and Nanochannel Transport Studies
Authors: Luigi Giacomazzi | N. S. Shcheblanov | Mikhail E. Povarnitsyn | Yanbo Li | Andraž Mavrič | B. Zupančič | Jože Grdadolnik | Alfredo Pasquarello
Source: Physical Review Materials (article, 2023-04-24)
Field: Materials Science — Ceramics and Composites

Infrared spectra in amorphous alumina: A combined <i>ab initio</i> and experimental study We present a combined study based on the experimental measurements of an infrared (IR) dielectric function and first-principles calculations of IR spectra and the vibrational density of states (VDOS) of amorphous alumina $(\mathrm{am}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3})$. In particular, we show that the main features of the imaginary part of the dielectric function ${\ensuremath{\epsilon}}_{2}(\ensuremath{\omega})$ at $\ensuremath{\sim}380$ and 630 ${\mathrm{cm}}^{\ensuremath{-}1}$ are related to the motions of threefold-coordinated oxygen atoms, which are the vast majority of oxygen atoms in am-${\mathrm{Al}}_{2}{\mathrm{O}}_{3}$. Our analysis provides an alternative point of view with respect to an earlier suggested assignment of the vibrational modes, which relates them to the stretching and bending vibrational modes of ${\mathrm{AlO}}_{n}$ ($n=4$, 5, and 6) polyhedra. Our assignment is based on the additive decomposition of the VDOS and ${\ensuremath{\epsilon}}_{2}(\ensuremath{\omega})$ spectra, which shows that (i) the band at $\ensuremath{\sim}380\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$ features oxygen motions occurring in a direction normal to the plane defined by the three nearest-neighbor aluminum atoms, i.e., out-of-plane motions of oxygen atoms; (ii) Al-O stretching vibrations (i.e., in-plane motions of oxygen atoms) appear at frequencies above $\ensuremath{\sim}500\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$, which characterize the vibrational modes underlying the band at $\ensuremath{\sim}630\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$. Aluminum and fourfold-coordinated oxygen atoms contribute uniformly to the VDOS and ${\ensuremath{\epsilon}}_{2}(\ensuremath{\omega})$ spectra in the frequency region $\ensuremath{\sim}350--650$ ${\mathrm{cm}}^{\ensuremath{-}1}$ without causing specific features. Our numerical results are in good agreement with the previous and presently obtained experimental data on the IR dielectric function of $\mathrm{am}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ films. Finally, we show that the IR spectrum can be modeled successfully by assuming isotropic Born charges for aluminum atoms and fourfold-coordinated oxygen atoms, while requiring the use of three parameters, defined in a local reference frame, for the anisotropic Born charges of threefold-coordinated oxygen atoms. Physics ; Amorphous solid ; Ab initio ; Crystallography ; Oxygen ; Spectral line ; Infrared ; Atomic physics ; Molecular vibration ; Omega ; Materials science ; Infrared spectroscopy ; Raman spectroscopy ; Chemistry ; Quantum mechanics Glass properties and applications ; Ferroelectric and Piezoelectric Materials ; Semiconductor materials and devices
Authors: Phuong V. Pham | The-Hung Mai | Huy‐Binh Do | Vinoth Kumar Ponnusamy | Feng‐Chuan Chuang
Source: Micromachines (review, 2023-05-17)
Field: Materials Science — Materials Chemistry

Integrated Graphene Heterostructures in Optical Sensing Graphene-an outstanding low-dimensional material-exhibited many physics behaviors that are unknown over the past two decades, e.g., exceptional matter-light interaction, large light absorption band, and high charge carrier mobility, which can be adjusted on arbitrary surfaces. The deposition approaches of graphene on silicon to form the heterostructure Schottky junctions was studied, unveiling new roadmaps to detect the light at wider-ranged absorption spectrums, e.g., far-infrared via excited photoemission. In addition, heterojunction-assisted optical sensing systems enable the active carriers' lifetime and, thereby, accelerate the separation speed and transport, and then they pave new strategies to tune high-performance optoelectronics. In this mini-review, an overview is considered concerning recent advancements in graphene heterostructure devices and their optical sensing ability in multiple applications (ultrafast optical sensing system, plasmonic system, optical waveguide system, optical spectrometer, or optical synaptic system) is discussed, in which the prominent studies for the improvement of performance and stability, based on the integrated graphene heterostructures, have been reported and are also addressed again. Moreover, the pros and cons of graphene heterostructures are revealed along with the syntheses and nanofabrication sequences in optoelectronics. Thereby, this gives a variety of promising solutions beyond the ones presently used. Eventually, the development roadmap of futuristic modern optoelectronic systems is predicted. Graphene ; Heterojunction ; Materials science ; Nanotechnology ; Optoelectronics Graphene research and applications ; Nanowire Synthesis and Applications ; Plasmonic and Surface Plasmon Research
Authors: Penghao Qi | Hanxing Zhu | Feodor M. Borodich | Qing Peng
Source: Materials (review, 2023-02-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations Graphene aerogels (GAs) combine the unique properties of two-dimensional graphene with the structural characteristics of microscale porous materials, exhibiting ultralight, ultra-strength, and ultra-tough properties. GAs are a type of promising carbon-based metamaterials suitable for harsh environments in aerospace, military, and energy-related fields. However, there are still some challenges in the application of graphene aerogel (GA) materials, which requires an in-depth understanding of the mechanical properties of GAs and the associated enhancement mechanisms. This review first presents experimental research works related to the mechanical properties of GAs in recent years and identifies the key parameters that dominate the mechanical properties of GAs in different situations. Then, simulation works on the mechanical properties of GAs are reviewed, the deformation mechanisms are discussed, and the advantages and limitations are summarized. Finally, an outlook on the potential directions and main challenges is provided for future studies in the mechanical properties of GA materials. Microscale chemistry ; Aerogel ; Graphene ; Materials science ; Aerospace ; Nanotechnology ; Metamaterial ; Mechanical strength ; Mechanical engineering ; Composite material ; Aerospace engineering ; Engineering Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Electromagnetic wave absorption materials
Authors: Can Cui | Junqing Ma | Kai Chen | Xinjie Wang | Tao Sun | Qingpu Wang | Xijian Zhang | Yifei Zhang
Source: Crystals (article, 2023-02-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Active and Programmable Metasurfaces with Semiconductor Materials and Devices Active metasurfaces provide promising tunabilities to artificial meta−atoms with unnatural optical properties and have found important applications in dynamic cloaking, reconfigurable intelligent surfaces, etc. As the development of semiconductor technologies, electrically controlled metasurfaces with semiconductor materials and devices have become the most promising candidate for the dynamic and programmable applications due to the large modulation range, compact footprint, pixel−control capability, and small switching time. Here, a technical review of active and programmable metasurfaces is given in terms of semiconductors, which consists of metasurfaces with diodes, transistors, and newly rising semiconductor materials. Physical models, equivalent circuits, recent advances, and development trends are discussed collectively and critically. This review represents a broad introduction for readers just entering this interesting field and provides perspective and depth for those well−established. Semiconductor ; Cloaking ; Diode ; Transistor ; Semiconductor device ; Materials science ; Nanotechnology ; Computer science ; Optoelectronics ; Metamaterial ; Electrical engineering ; Engineering ; Voltage Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Wireless Communication Technologies