jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhichao Chen | Xinyue Fu | Han Jiang | Xianfei Zhang | Junru Yao | Jintang Zhou | Zhengjun Yao
Source: Chemical Engineering Science (article, 2023-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cationic hybridization produces core–shell structure MOF derivatives for reducing electromagnetic pollution Microwave ; Materials science ; Microstructure ; Reflection loss ; Absorption (acoustics) ; Permittivity ; Nanotechnology ; Nanocomposite ; Optoelectronics ; Dielectric ; Composite material ; Computer science ; Telecommunications Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; MXene and MAX Phase Materials
Authors: Mohammed H. Saffarini | George Z. Voyiadjis
Source: Metals (article, 2023-03-25)
Field: Materials Science — Materials Chemistry

Atomistic-Continuum Constitutive Modeling Connection for Gold Foams under Compression at High Strain Rates: The Dislocation Density Effect Constitutive description of the plastic flow in metallic foams has been rarely explored in the literature. Even though the material is of great interest to researchers, its plasticity remains a topic that has a much room for exploration. With the help of the rich literature that explored the material deformation mechanism, it is possible to introduce a connection between the results of the atomistic simulations and the well-established continuum constitutive models that were developed for various loading scenarios. In this work, we perform large-scale atomistic simulations of metallic gold foams of two different sizes at a wide range of strain rates (107−109 s−1) under uniaxial compression. By utilizing the results of those simulations, as well as the results we reported in our previous works, a physical atomistic-continuum dislocations-based constitutive modeling connection is proposed to capture the compressive plastic flow in gold foams for a wide range of sizes, strain rates, temperatures, and porosities. The results reported in this work present curated datasets that can be of extreme usefulness for the data-driven AI design of metallic foams with tunable nanoscale properties. Eventually, we aim to produce an optimal physical description to improve integrated physics-based and AI-enabled design, manufacture, and validation of hierarchical architected metallic foams that deliver tailored mechanical responses and precision failure patterns at different scales. Materials science ; Plasticity ; Constitutive equation ; Dislocation ; Strain rate ; Compression (physics) ; Deformation (meteorology) ; Nanoscopic scale ; Composite material ; Nanotechnology ; Finite element method ; Structural engineering ; Engineering Nanoporous metals and alloys ; Cellular and Composite Structures ; Microstructure and mechanical properties
Authors: Biao Wu | Haihui Zhang | Yuanxun Zhou | Lanting Zhang | Hong Wang
Source: Physical Review Materials (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Uncertainty quantification of phase boundary in a composition-phase map via Bayesian strategies Phase boundary indicates the conditions of transition between phase regions, which is a key constituent of a phase diagram. We propose an approach to determine the phase boundary and its uncertainty in a phase-composition map based on the data from high-throughput experimentation. Bayesian logistics regression combined with the domain knowledge of phase diagrams was applied in the approach. For a typical ternary isothermal section, both the linear and nonlinear phase boundaries as well as the vertices of a ternary tie triangle were modeled to quantify the uncertainty with consideration of a couple of affecting factors such as data-point density, noise in the data, data coverage, etc. The effectiveness of the present approach was demonstrated by the Fe-Cr-Ni isothermal section data from database and the Fe-Co-Ni composition-phase map data by experiment. Moreover, the uncertainty of the phase boundary in the ternary system can be further reduced by incorporating the available data from the subbinary systems. The data-driven nature of the developed approach can further guide the efficient implementation of high-throughput experiments and provide confidence measures for decision-making in materials design and further Computer Coupling of Phase Diagrams and Thermochemistry (CALPHAD) method modeling. CALPHAD ; Materials science ; Phase diagram ; Isothermal process ; Phase boundary ; Boundary (topology) ; Phase (matter) ; Ternary operation ; Thermodynamics ; Bayesian probability ; Ternary plot ; Computer science ; Algorithm ; Mathematics ; Artificial intelligence ; Physics ; Mathematical analysis Machine Learning in Materials Science ; High Temperature Alloys and Creep ; Crystallization and Solubility Studies
Authors: Zhiling Zhao | Eunkyoung Kim | Dana Motabar | William E. Bentley | Gregory F. Payne
Source: Chemistry of Materials (article, 2023-01-17)
Field: Chemistry — Electrochemistry

Spectroelectrochemical Network Measurements for Redox Bioelectronics Redox bioelectronics enlists electrochemical methods to connect to biology through biology’s native redox modality. The activities of this redox modality involve the exchange of electrons through redox reactions, and often, individual redox reactions are embedded within larger redox-reaction networks. Here, we examined electrodes coated with redox-active but non-conducting catechol-containing hydrogels that are emerging as important materials in redox-based bioelectronics. Previous studies have shown that electron “flow” through these catechol hydrogels involves redox reactions, and in some cases, catechol’s redox-state switching can be observed by orthogonal electrical and optical measurements. Here, we extend analysis by increasing the dimensionality of dynamic optical measurements from a single wavelength to a broader spectrum and adapt a minimal deterministic network model to reveal the intrinsic structure of this additional data. This increased dimensionality enhances our capabilities for detecting and interpreting discriminating signals, and we demonstrate these capabilities by comparing the response characteristics of conducting versus redox-active hydrogels and redox networks with different topologies. We discuss the importance of increasing measurement dimensionality to enhance both data-driven and theory-guided approaches for information processing in redox-based bioelectronics. Redox ; Bioelectronics ; Self-healing hydrogels ; Nanotechnology ; Materials science ; Electrochemistry ; Half-reaction ; Chemistry ; Electrode ; Biosensor ; Inorganic chemistry ; Physical chemistry ; Polymer chemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Photoreceptor and optogenetics research
Authors: Jack S. Googasian | Sara E. Skrabalak
Source: ACS Physical Chemistry Au (review, 2023-02-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Practical Considerations for Simulating the Plasmonic Properties of Metal Nanoparticles Simulating the plasmonic properties of colloidally derived metal nanoparticles with accuracy to their experimentally observed measurements is challenging due to the many structural and compositional parameters that influence their scattering and absorption properties. Correlation between single nanoparticle scattering measurements and simulated spectra emphasize these strong structural and compositional relationships, providing insight into the design of plasmonic nanoparticles. This <i>Perspective</i> builds from this history to highlight how the structural features of models used in simulation methods such as those based on the Finite-Difference Time-Domain (FDTD) method and Discrete Dipole Approximation (DDA) are of critical consideration for correlation with experiment and ultimately prediction of new nanoparticle properties. High-level characterizations such as electron tomography are discussed as ways to advance the accuracy of models used in such simulations, allowing the plasmonic properties of structurally complex nanoparticles to be better understood. However, we also note that the field is far from bringing experiment and simulation into agreement for plasmonic nanoparticles with complex compositions, reflecting analytical challenges that inhibit accurate model generation. Potential directions for addressing these challenges are also presented. Plasmon ; Discrete dipole approximation ; Plasmonic nanoparticles ; Nanoparticle ; Finite-difference time-domain method ; Materials science ; Scattering ; Nanotechnology ; Absorption (acoustics) ; Dipole ; Computational physics ; Computer science ; Physics ; Optics ; Optoelectronics ; Quantum mechanics Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Iron oxide chemistry and applications
Authors: Xiao-Ai Ye | Xu Zhang | Xinsheng Zhou | Gui-Gen Wang
Source: Nanomaterials (article, 2023-09-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Asymmetric and Flexible Ag-MXene/ANFs Composite Papers for Electromagnetic Shielding and Thermal Management Lightweight, flexible, and electrically conductive thin films with high electromagnetic interference (EMI) shielding effectiveness and excellent thermal management capability are ideal for portable and flexible electronic devices. Herein, the asymmetric and multilayered structure Ag-MXene/ANFs composite papers (AMAGM) were fabricated based on Ag-MXene hybrids and aramid nanofibers (ANFs) via a self-reduction and alternating vacuum-assisted filtration process. The resultant AMAGM composite papers exhibit high electrical conductivity of 248,120 S m<sup>-1</sup>, excellent mechanical properties with tensile strength of 124.21 MPa and fracture strain of 4.98%, superior EMI shielding effectiveness (62 dB), ultra-high EMI SE/t (11,923 dB cm<sup>2</sup> g<sup>-1</sup>) and outstanding EMI SE reliability as high as 96.1% even after 5000 cycles of bending deformation benefiting from the unique structure and the 3D network at a thickness of 34 μm. Asymmetric structures play an important role in regulating reflection and absorption of electromagnetic waves. In addition, the multifunctional nanocomposite papers reveal outstanding thermal management performances such as ultrafast thermal response, high heating temperatures at low operation voltage, and high heating stability. The results indicate that the AMAGM composite papers have excellent potential for high-integration electromagnetic shielding, wearable electronics, artificial intelligence, and high-performance heating devices. Materials science ; Electromagnetic shielding ; EMI ; Composite material ; Composite number ; Electromagnetic interference ; Aramid ; Electrical conductor ; Nanocomposite ; Optoelectronics ; Electrical engineering ; Fiber Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Zahraa A. Najm | Mohammed A. Atiya | Ahmed K. Hassan
Source: Karbala International Journal of Modern Science (article, 2023-08-22)
Field: Materials Science — Materials Chemistry

Biogenesis Synthesis of ZnO NPs: Its adsorption and photocatalytic activity for removal of acid black 210 dye This study investigated the treatment of textile wastewater contaminated with Acid Black 210 dye (AB210) using zinc oxide nanoparticles (ZnO NPs) through adsorption and photocatalytic techniques. ZnO NPs were synthesized using a green synthesis process involving eucalyptus leaves as reducing and capping agents. The synthesized ZnO NPs were characterized using UV-Vis spectroscopy, SEM, EDAX, XRD, BET, Zeta potential, and FTIR techniques. The BET analysis revealed a specific surface area and total pore volume of 26.318 m2/g. SEM images confirmed the crystalline and spherical nature of the particles, with a particle size of 73.4 nm. A photoreactor was designed to facilitate the photo-degradation process. The study investigated the influence of key variables on the adsorption and photocatalytic break-down of AB210. The results indicated that under optimal conditions (AB210 concentration: 5 mg/L, ZnO NPs dosage: 0.75 g/L, pH: 5, and temperature: 45 °C), the removal efficiency after 180 minutes of adsorption was 62%. However, in the case of photo-degradation, complete removal of 5 mg/L AB210 was achieved within 30 minutes at a pH of 7, UV intensity of 24 W/m2, and temperature of 45 °C. The adsorption process exhibited the best fit with the pseudo-second-order kinetic model. Various adsorption isotherms, including Freundlich, Langmuir, Temkin, and Dubinin models, were studied, and the Langmuir isotherm provided the best fit to the experimental data (see Supplementary Materials). Fur-thermore, thermodynamic analysis indicated that the adsorption process was spontaneous, endothermic, and favorable, with ΔG°, ΔH°, and ΔS° values of -0.782 kJ/mol, 26.93 kJ/mol, and 0.086 kJ.mol/K, respectively. Adsorption ; Freundlich equation ; Langmuir ; Zeta potential ; BET theory ; Photocatalysis ; Nuclear chemistry ; Endothermic process ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Materials science ; Specific surface area ; Chemistry ; Chemical engineering ; Nanoparticle ; Organic chemistry ; Nanotechnology ; Catalysis Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions ; Laser-Ablation Synthesis of Nanoparticles
Authors: Jan Reimers | Huu Chánh Trinh | Björn Wiese | Sebastian Meyer | Jens Brehling | Silja Flenner | J. Hagemann | Maximilian Kruth | Lidia Kibkalo | Hanna Ćwieka | Birte Hindenlang | Marta Lipińska-Chwałek | Joachim Mayer | Regine Willumeit‐Römer | Imke Greving | Berit Zeller‐Plumhoff
Source: ACS Applied Materials & Interfaces (article, 2023-07-17)
Field: Materials Science — Biomaterials

Development of a Bioreactor-Coupled Flow-Cell Setup for 3D In Situ Nanotomography of Mg Alloy Biodegradation Functional materials feature hierarchical microstructures that define their unique set of properties. The prediction and tailoring of these require a multiscale knowledge of the mechanistic interaction of microstructure and property. An important material in this respect is biodegradable magnesium alloys used for implant applications. To correlate the relationship between the microstructure and the nonlinear degradation process, high-resolution <i>in situ</i> three-dimensional (3D) imaging experiments must be performed. For this purpose, a novel experimental flow cell is presented which allows for the <i>in situ</i> 3D-nano imaging of the biodegradation process of materials with nominal resolutions below 100 nm using nanofocused hard X-ray radiation from a synchrotron source. The flow cell setup can operate under adjustable physiological and hydrodynamic conditions. As a model material, the biodegradation of thin Mg-4Ag wires in simulated body fluid under physiological conditions and a flow rate of 1 mL/min is studied. The use of two full-field nanotomographic imaging techniques, namely transmission X-ray microscopy and near-field holotomography, is compared, revealing holotomography as the superior imaging technique for this purpose. Additionally, the importance of maintaining physiological conditions is highlighted by the preliminary results. Supporting measurements using electron microscopy to investigate the chemical composition of the samples after degradation are performed. Materials science ; Microstructure ; Biodegradation ; In situ ; Characterization (materials science) ; Microscopy ; Nanotechnology ; Chemical engineering ; Composite material ; Optics Magnesium Alloys: Properties and Applications ; Microstructure and mechanical properties ; Metal and Thin Film Mechanics
Authors: Alina Bărbulescu | Cristian Ștefan Dumitriu
Source: Sustainability (article, 2023-02-20)
Field: Materials Science — Materials Chemistry

Fractal Characterization of Brass Corrosion in Cavitation Field in Seawater Cavitation is a physical process that produces complex effects on the machines and components working in conditions where it acts. One effect is the materials-mass loss by corrosion–erosion when components are introduced into fluids under cavitation. The analysis of the damages produced by cavitation is generally performed by using different destructive and non-destructive experimental techniques. Most studies on materials’ behavior in cavitation refer to the erosion–corrosion mechanism, and very few investigate the fissure propagation by fractal methods. None have investigated the fractal characteristics of the sample surface after erosion–corrosion or the multifractal characteristics of materials’ mass variation in time in a cavitation field. Therefore, this research proposes a computational approach to determine the pattern of materials’ damages produced by ultrasound cavitation. The studied material is a brass, introduced in seawater. Fractal and multifractal techniques are applied to the series of the absolute mass loss per surface and the sample’s micrography after corrosion. Such an approach has not been utilized for such a material in similar experimental conditions. This study emphasizes that the box dimension of the series of the absolute mass loss per surface is close to one, and its behaviour is close to a non-/monofractal. It is demonstrated that the material’s surface corrosion is not uniform, and its multifractal character is highlighted by the f(α)− spectrum and the multifractal dimensions, which have the following values: the capacity dimension = 1.5969, the information dimension = 1.49836, and the correlation dimension = 1.4670. Fractal dimension ; Cavitation ; Brass ; Materials science ; Multifractal system ; Corrosion ; Fractal ; Solid mechanics ; Box counting ; Metallurgy ; Fractal analysis ; Mechanics ; Composite material ; Mathematics ; Physics ; Copper Corrosion Behavior and Inhibition ; Metallurgy and Material Science ; Materials Engineering and Processing
Authors: Yasmine S. Al-Hamdani | Andrea Zen | Dario Alfè
Source: The Journal of Chemical Physics (article, 2023-11-28)
Field: Materials Science — Materials Chemistry

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo Molecular hydrogen has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use as current storage methods are energy intensive. Among different storage methods, physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative-particularly in light of the advancements in tunable lightweight nanomaterials and high throughput screening methods. Nonetheless, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging and reference information is scarce despite the proliferation of works predicting hydrogen adsorption. We focus on Li, Na, Ca, and K, decorated graphene sheets as substrates for molecular hydrogen adsorption, and compute the most accurate adsorption energies available to date using quantum diffusion Monte Carlo (DMC). Building on our previous insights at the density functional theory (DFT) level, we find that a weak covalent chemisorption of molecular hydrogen, known as Kubas interaction, is feasible on Ca decorated graphene according to DMC, in agreement with DFT. This finding is in contrast to previous DMC predictions of the 4H2/Ca+ gas cluster (without graphene) where chemisorption is not favored. However, we find that the adsorption energy of hydrogen on metal decorated graphene according to a widely used DFT method is not fully consistent with DMC. The reference adsorption energies reported herein can be used to find better work-horse methods for application in large-scale modeling of hydrogen adsorption. Furthermore, the implications of this work affect strategies for finding suitable hydrogen storage materials and high-throughput methods. Physisorption ; Hydrogen storage ; Chemisorption ; Graphene ; Hydrogen ; Density functional theory ; Adsorption ; Materials science ; Chemical physics ; Nanotechnology ; Nanomaterials ; Chemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Boron and Carbon Nanomaterials Research
Authors: Federica Falbo | Sandra Gemma | Adrian Koch | Sarah Mazzotta | Gabriele Carullo | Anna Ramunno | Stefania Butini | Regine Schneider‐Stock | Giuseppe Campiani | Francesca Aiello
Source: Chemical Biology & Drug Design (article, 2023-12-18)
Field: Chemistry — Organic Chemistry

Synthetic derivatives of natural cinnamic acids as potential anti‐colorectal cancer agents Cinnamic acid and its derivatives represent attractive building blocks for the development of pharmacological tools. A series of piperoniloyl and cinnamoyl-based amides (6-9 a-f) have been synthesized and assayed against a wide panel of colorectal cancer (CRC) cells, with the aim of finding promising anticancer agents. Among all twenty-four synthesized molecules, 7a, 7e-f, 9c, and 9f displayed the best antiproliferative activity. The induced G1 cell cycle arrest and the increase in apoptotic cell death was seen in FACS analysis and western Blotting in the colon tumor cell lines HCT116, SW480, LoVo, and HT29, but not in the nontumor cell line HCEC. In particular, 9f overcame the resistance of HT29 cells, which have a mutant p53 and BRAF. Furthermore, 9f, amide of piperonilic acid with the 3,4-dichlorobenzyl substituent upregulated p21, which is involved in cell cycle arrest as well as in apoptosis induction. Cinnamic acid derivatives might be potential anticancer compounds, useful for the development of promising anti-CRC agents. Cinnamic acid ; Apoptosis ; Cell cycle checkpoint ; Chemistry ; Colorectal cancer ; Cell culture ; Cell cycle ; Cytotoxicity ; Cell growth ; Cancer research ; Downregulation and upregulation ; Biochemistry ; Cancer ; Biology ; In vitro ; Gene ; Genetics Synthesis and biological activity ; Phytochemical compounds biological activities ; Insect Resistance and Genetics
Authors: Alfredo C. Benítez-Rojas | María Eugenia Jaramillo‐Flores | Orlando Zaca-Morán | Israel Quiroga-Montes | R. Delgado‐Macuil
Source: Foods (article, 2023-05-08)
Field: Chemistry — Analytical Chemistry

A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis Heavy metals are among the toxic substances longest recognized by man. Today, due to the myriad sources of exposure, such as contaminated water, food, or air, they have become a major public health problem. This work presents the effects manifested in the infrared spectrum behavior caused by the presence of Cd<sup>2+</sup>, Cr<sup>6+</sup>, and Pb<sup>2+</sup> at different concentrations in three different matrices: water, casein, and milk; observing that the spectral modifications in the regions of different vibrational modes of nucleophilic groups such as -OH, COO- and NH<sub>2</sub> depending on the nature of the metal and its concentration. These findings were correlated in-silico using optimized models in Gabedit software and structural optimization was performed with MOPAC 2016 showing stable structures between the metals and Gln, Hys, Glu, and Phe of casein. By applying chemometrics (Principal Component Analysis), it was possible to observe a good correlation between the experimental data and to discriminate between the type of metal, the matrix that contains it, and the concentration could be represented through linear models that showed adjustments with a value of r<sup>2</sup> ≥ 0.95. Chemometrics ; Principal component analysis ; Chemistry ; Matrix (chemical analysis) ; Metal ; Fourier transform infrared spectroscopy ; Infrared spectroscopy ; In silico ; Infrared ; Analytical Chemistry (journal) ; Environmental chemistry ; Biological system ; Chromatography ; Organic chemistry ; Mathematics ; Physics ; Statistics ; Optics Spectroscopy and Chemometric Analyses ; Heavy Metals in Plants ; Heavy metals in environment