jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaolei Chen | Lionel Germain | Stéphane Berbenni
Source: Journal of Materials Research and Technology (article, 2024-02-05)
Field: Materials Science — Materials Chemistry

Hierarchy of the macrozone features in Ti-6Al-4V alloy inferred from massive polycrystal plasticity calculations Titanium alloys exhibit complex microstructures containing heterogeneities at different length scales. Microtextured regions (MTRs), usually called “macrozones”, exhibit grains having the same or nearly the same crystallographic orientation. They are known to have a detrimental influence on the alloy performance under cyclic loadings and dwell fatigue. Recent numerical studies based on crystal plasticity evidenced an effect of the degree of macrozones on the yield strength and stress distributions in polycrystalline aggregates. In the present study, a fast Fourier transform-based crystal plasticity elasto-viscoplastic (CP-EVPFFT) code using MPI (Message Passing Interface) and the FFTW library, is used to perform massive calculations for the study of the mechanical response in the microplastic stage of large 3D polycrystalline aggregates containing macrozones. These macrozones are synthetically generated with three different features: crystallographic texture with different orientation and intensity, volume fraction, and morphology. The 3D microstructure is obtained from EBSD data measured on a Ti64 hot rolled and annealed plate. Using two metrics, namely the equivalent Von Mises stress and the normal stress to basal plane, which is important for fatigue damage, intra-granular stress hotspots are found to be affected by the presence of the different macrozone features. A slip analysis is reported for a macrozone with a lamina shape. The CP-EVPFFT model predicts an early activity at low strain for 1st order c + a pyramidal slip when the macrozone exibit a strong 0002 texture component. The discussion concludes on a hierarchy of these macrozone features for mechanical performance of the Ti64 alloy. Materials science ; Plasticity ; Crystallite ; Electron backscatter diffraction ; von Mises yield criterion ; Microstructure ; Titanium alloy ; Alloy ; Viscoplasticity ; Crystal plasticity ; Slip (aerodynamics) ; Void (composites) ; Composite material ; Metallurgy ; Structural engineering ; Finite element method ; Thermodynamics Titanium Alloys Microstructure and Properties ; Microstructure and mechanical properties ; High-Velocity Impact and Material Behavior
Authors: Yinqi Qiu | Meng-wu Wu | Xunpeng Qin | Shoumei Xiong
Source: China Foundry (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Phase-field lattice-Boltzmann study on fully coupled thermal-solute-convection dendrite growth of Al-Cu alloy Dendrite growth is a complex liquid-solid phase transition process involving multiple physical factors. A phase-field lattice-Boltzmann method was developed to simulate the two- and three-dimension dendrite growth of Al-Cu alloy. The effect of fully coupled thermal-solute-convection interaction on the dendrite growth was investigated by incorporating a parallel-adaptive mesh refinement algorithm into the numerical model. By accurately reproducing the latent heat release, solute diffusion and convective transport behaviors at the liquid-solid interface, the interaction mechanism among thermal-solute-convection transport as well as their coupling effects on the dendrite growth dynamics were discussed. The simulation results show that the release of latent heat slows down the dendrite growth rate, and both natural and forced convection disrupt the symmetrical growth of dendrites. Their combination makes the growth of dendrites more complex, capturing important physical aspects such as recalescence, dendrite tip splitting, dendrite tilting, dendrite remelting, and solute plume in the simulation case. Based on the robustness and powerful ability of the numerical model, the formation mechanisms of these physical aspects were revealed. Lattice Boltzmann methods ; Materials science ; Alloy ; Dendrite (mathematics) ; Thermal ; Lattice (music) ; Convection ; Thermodynamics ; Mechanics ; Condensed matter physics ; Metallurgy ; Physics ; Geometry Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Fluid Dynamics and Thin Films
Authors: M.W. Boomstra | Bernard J. Geurts | Alexey V. Lyulin
Source: Chemical Physics Letters (article, 2024-05-15)
Field: Materials Science — Materials Chemistry

Reducing Kapitza resistance of graphene–paraffin interfaces by alkyl functionalisation Paraffin waxes are a promising material for heat storage. Improvement of the thermal conductivity can be obtained by adding graphene nanofillers, but interfacial thermal resistance (ITR) forms a problem. Reduction of ITR by functionalisation of the graphene was previously shown possible in the liquid state. For application in heat storage, the thermal properties in solid state are equally important. In the present study, the most optimal reduction of ITR in the solid state was shown for octyl functional groups; in both molten and solid samples, a striking reduction by 95% as compared to pristine graphene was achieved. Graphene ; Alkyl ; Interfacial thermal resistance ; Materials science ; Nanotechnology ; Chemistry ; Organic chemistry ; Physics ; Thermal resistance ; Thermodynamics Graphene research and applications ; Thermal properties of materials ; Carbon Nanotubes in Composites
Authors: Sterling G. Baird | Hasan M. Sayeed | Joseph H. Montoya | Taylor D. Sparks
Source: The Journal of Open Source Software (article, 2024-05-27)
Field: Materials Science — Materials Chemistry

matbench-genmetrics: A Python library for benchmarkingcrystal structure generative models using time-based splits of MaterialsProject structures Baird et al., (2024). matbench-genmetrics: A Python library for benchmarking crystal structure generative models using time-based splits of Materials Project structures. Journal of Open Source Software, 9(97), 5618, https://doi.org/10.21105/joss.05618 Python (programming language) ; Benchmarking ; Computer science ; Generative grammar ; Open source ; Programming language ; Software ; Artificial intelligence Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Computational Drug Discovery Methods
Authors: Dharmaraj J. Patil | Harpreet Singh Grewal
Source: Inorganic Chemistry Communications (article, 2024-11-22)
Field: Chemistry — Inorganic Chemistry

Carboxylic acid-based fuel mediated sustainable one-pot fabrication of CaFe2O4 with enhanced adsorptive elimination of hazardous dye Hazardous waste ; Fabrication ; Waste management ; Carboxylic acid ; Chemical engineering ; Chemistry ; Environmental science ; Materials science ; Organic chemistry ; Engineering Pigment Synthesis and Properties ; Nanomaterials for catalytic reactions ; Magnetic Properties and Synthesis of Ferrites
Authors: Ahmadreza Riyahi khorasgani | Ingo Steinbach | Bettina Camin | Julia Kundin
Source: Scientific Reports (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

A phase-field study to explore the nature of the morphological instability of Kirkendall voids in complex alloys The present research explores theoretical and computational aspects of the morphological instability of Kirkendall voids induced by a directed flux of vacancies. A quantitative phase-field model is coupled with a multi-component diffusion model and CALPHAD-type thermodynamic and kinetic databases to obtain a meso-scale description of Kirkendall void morphologies under isothermal annealing. The material under investigation is a diffusion couple consisting of a multi-phase multi-component single-crystal Ni-based superalloy on one side and pure Ni on the other side. The flux of the fastest diffuser in the superalloy, Al, towards the pure Ni causes a strong flux of vacancies in the opposite direction. This directed flux of vacancies leads to morphologically instable growth of voids. Phase-field simulations are performed in two (2D) and three dimensions (3D) to understand these instabilities, and the results are compared with experimental observations obtained by synchrotron X-ray tomography. Finally, the simulation results are analyzed with respect to the Mullins-Sekerka linear stability criterion. Kirkendall effect ; Materials science ; Instability ; Isothermal process ; Void (composites) ; CALPHAD ; Superalloy ; Thermodynamics ; Diffusion ; Phase (matter) ; Annealing (glass) ; Phase diagram ; Microstructure ; Mechanics ; Metallurgy ; Chemistry ; Composite material ; Physics Solidification and crystal growth phenomena ; High Temperature Alloys and Creep ; Aluminum Alloy Microstructure Properties
Authors: Utaiyachandran Manojkumar | Palaninaicker Senthilkumar
Source: International Journal of Environmental & Analytical Chemistry (article, 2024-01-05)
Field: Chemistry — Organic Chemistry

Activated carbon from single use surgical mask as an efficient adsorbent for 4-nitrophenol and 2,4-dicholorophenol from aqueous solution: adsorption kinetics, isotherms and thermodynamic study The activated carbon was prepared from single use surgical masks (SUSM) by hydrothermal method, resulting in a synthesised material termed SMAC. The physico-chemical properties of SMAC were analysed. The XRD pattern showed the amorphous nature, the FT-IR spectrum displayed the characteristic peaks of polypropylene, zeta potential analysis revealed the negative surface charge, SEM analysis showed the fibre morphology and XPS results confirmed the presence of oxygen, carbon and sulphur compounds. The adsorption properties were analysed using 4-nitrophenol (4-NP) and 2,4-dicholorophenol (2,4-DCP) from aqueous solution. The linear and nonlinear pseudo-first order, pseudo-second order, Elovich, intraparticle diffusion, external diffusion models and adsorption isotherms with linear and nonlinear Langmuir, Freundlich, and Temkin models were examined using adsorption data. The nonlinear kinetics and isotherm models have a better fit compared with linear models. The results were better fitted with pseudo-second order (0.9987 &amp; 0.9962) and Elovich model (0.9964 &amp; 0.9962) and described the adsorption process was leading by chemisorption fairly than physisorption. The Langmuir maximum adsorption capacity of SMAC for 4-NP and 2,4-DCP was 89.46 and 141.88 mg/g, respectively. Further, the thermodynamic study explained that the adsorption process of 4-NP and 2,4-DCP onto SMAC is an endothermic reaction. Among two regenerating agents (HCl &amp; NaOH), 0.1 M NaOH was favoured for desorption of 4-NP (46%) and 2,4-DCP (40%) from SMAC. The recyclability studies showed that 67% and 64% of 4-NP and 2,4-DCP were removed after third cycle, respectively. The results conclude that the SMAC was an efficient adsorbent for phenols and economically viable. Adsorption ; Physisorption ; Aqueous solution ; Chemistry ; Freundlich equation ; Langmuir ; Endothermic process ; Activated carbon ; Langmuir adsorption model ; Chemisorption ; Zeta potential ; Desorption ; Chemical engineering ; Analytical Chemistry (journal) ; Materials science ; Chromatography ; Physical chemistry ; Nanotechnology Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: K. Senthilkumar | M. Chandrasekar | Mohammad Jawaid | Hassan Fouad | Basim Abu‐Jdayil
Source: Journal of Polymers and the Environment (article, 2024-07-18)
Field: Materials Science — Polymers and Plastics

Enhancing the Bio-epoxy Composites with Oil Palm Fibre as Reinforcement: Assessment of Mechanical, Physical and Thermal Properties Materials science ; Composite material ; Epoxy ; Reinforcement ; Palm oil ; Thermal Natural Fiber Reinforced Composites ; Polymer composites and self-healing ; Fiber-reinforced polymer composites
Authors: Juntong Su | Menglan Zhao | Zhiyong Zhao | Liming Sun | Zilin Meng
Source: Chemical Engineering Science (article, 2024-07-26)
Field: Materials Science — Materials Chemistry

Mg-Al layered double hydroxides modified by 2,4,6-trimercapto-s-triazine for effective removal heavy metals from soil Layered double hydroxides ; Triazine ; Heavy metals ; Chemistry ; Environmental chemistry ; Inorganic chemistry ; Polymer chemistry ; Hydroxide Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Chemical Synthesis and Characterization
Authors: Yossra Ounis Dkhil | Tim Peppel | Michael Šebek | Jennifer Strunk | Ammar Houas
Source: Catalysts (article, 2024-12-24)
Field: Chemistry — Organic Chemistry

Green Synthesis of Photocatalytically Active ZnO Nanoparticles Using Chia Seed Extract and Mechanistic Elucidation of the Photodegradation of Diclofenac and p-Nitrophenol Zinc oxide nanoparticles (ZnO NPs) were synthesized using a simple and eco-friendly precipitation method, employing a capping agent derived from chia seeds (Salvia hispanica). X-ray diffraction (XRD) analysis confirmed the formation of ZnO with a hexagonal crystal structure and an average crystallite size of less than 30 nm. Scanning electron microscopy (SEM) revealed distinct quasi-spherical and nanorod-like morphologies, while energy-dispersive X-ray spectroscopy (EDX) verified the presence of zinc and oxygen. Diffuse reflectance spectroscopy (DRS) indicated significant activity in the UV region, with the nanoparticles exhibiting a band gap of 3.25 eV. The photocatalytic efficiency of the synthesized ZnO NPs was evaluated through their ability to degrade diclofenac sodium (DCF) and para-nitrophenol (4-nitrophenol, PNP) under UV-LED irradiation, achieving pollutant removal rates exceeding 98%. The degradation mechanism is clarified by a detailed characterization of the reaction intermediates. These findings highlight the potential of ZnO NPs synthesized from chia seed extract for effective environmental remediation of pharmaceutical and organic pollutants. Photodegradation ; Chemistry ; Diclofenac ; Traditional medicine ; Organic chemistry ; Photocatalysis ; Medicine ; Biochemistry ; Catalysis Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Nanoparticles: synthesis and applications
Authors: Penghui Zhang | Zeming Tong | Mengjing Yang | Lei Gong | Zhen‐Guo Liu | Yanhui Chen
Source: Polymer Engineering and Science (article, 2024-02-27)
Field: Materials Science — Polymers and Plastics

Polyethylene terephthalate bottles with excellent oxygen, water vapor barrier and mechanical performances prepared by injection and blow molding Abstract In this work, the oxygen barrier property of polyethylene terephthalate (PET) films was enhanced by optimizing the “active” and “passive” synergistic barrier approaches, that is, integration of high barrier material polyethylene naphthalate (PEN) and oxygen scavengers along with catalyst with PET before biaxially stretching the PET blended films. When the PEN content in the PET blended films reached 50 wt%, the oxygen permeability coefficient was significantly reduced to 0.9687 cc·mil·m −2 ·day −1 ·0.1 MPa −1 , showing an enhancement of 117.4 times compared to the pure PET film. Furthermore, the water vapor permeability coefficient was reduced to 8.0208 g·mil·m −2 ·day −1 , representing a 45.5% reduction in comparison to the pristine PET film. It also maintained a higher transverse and longitudinal tensile strength (110.5 and 127.2 MPa) than PET film only with oxygen scavengers and catalyst (53.5 and 78.0 MPa). This work presents a viable and practical approach to endow PET materials with simultaneously enhanced oxygen, water barrier performance, and mechanical property. Highlights The OPC of PET film was as low as 0.9687 cc·mil·m −2 ·day −1 ·0.1 MPa −1 . The “active” and “passive” barrier techniques together reduced the OPC of PET film. Polyethylene terephthalate ; Polyethylene naphthalate ; Materials science ; Oxygen permeability ; Composite material ; Oxygen ; Ultimate tensile strength ; Active packaging ; Water vapor ; Dimethyl terephthalate ; Molding (decorative) ; Polyethylene ; Bottle ; Chemical engineering ; Food packaging ; Polyester ; Chemistry ; Organic chemistry Polymer crystallization and properties ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Muna Abdualatif Abduarahman | Marija M. Vuksanović | Nataša Knežević | Katarina Banjanac | Milena Milošević | Zlate Veličković | Аleksandar Marinković
Source: International Journal of Molecular Sciences (article, 2024-11-04)
Field: Materials Science — Materials Chemistry

MgAl-Layered Double Hydroxide-Coated Bio-Silica as an Adsorbent for Anionic Pollutants Removal: A Case Study of the Implementation of Sustainable Technologies The adsorption efficiency of Cr(VI) and anionic textile dyes onto MgAl-layered double hydroxides (LDHs) and MgAl-LDH coated on bio-silica (b-SiO<sub>2</sub>) nanoparticles (MgAl-LDH@SiO<sub>2</sub>) derived from waste rice husks was studied in this work. The material was characterized using field-emission scanning electron microscopy (FE-SEM/EDS), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopic (XPS) techniques. The adsorption capacities of MgAl-LDH@SiO<sub>2</sub> were increased by 12.2%, 11.7%, 10.6%, and 10.0% in the processes of Cr(VI), Acid Blue 225 (AB-225), Acid Violet 109 (AV-109), and Acid Green 40 (AG-40) dye removal versus MgAl-LDH. The obtained results indicated the contribution of b-SiO<sub>2</sub> to the development of active surface functionalities of MgAl-LDH. A kinetic study indicated lower intraparticle diffusional transport resistance. Physisorption is the dominant mechanism for dye removal, while surface complexation dominates in the processes of Cr(VI) removal. The disposal of effluent water after five adsorption/desorption cycles was attained using enzymatic decolorization, photocatalytic degradation of the dyes, and chromate reduction, satisfying the prescribed national legislation. Under optimal conditions and using immobilized horseradish peroxidase (HRP), efficient decolorization of effluent solutions containing AB-225 and AV-109 dyes was achieved. Exhausted MgAl-LDH@SiO<sub>2</sub> was processed by dissolution/precipitation of Mg and Al hydroxides, while residual silica was used as a reinforcing filler in polyester composites. The fire-proofing properties of composites with Mg and Al hydroxides were also improved, which provides a closed loop with zero waste generation. The development of wastewater treatment technologies and the production of potentially marketable composites led to the successful achievement of both low environmental impacts and circular economy implementation. Layered double hydroxides ; Adsorption ; Fourier transform infrared spectroscopy ; Chemistry ; Hydroxide ; Nuclear chemistry ; X-ray photoelectron spectroscopy ; Chemical engineering ; Inorganic chemistry ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Magnesium Oxide Properties and Applications
Authors: Thanh Danh Nguyen | Swagata Bhattacharyya | Hunter Richman | Yan Yu | Ying Li
Source: Nano Letters (article, 2024-11-25)
Field: Materials Science — Materials Chemistry

Targeting the Weak Spot: Preferential Disruption of Bacterial Poles by Janus Nanoparticles The interaction between nanoparticles (NPs) and bacterial cell envelopes is crucial for designing effective antibacterial materials against multi-drug-resistant pathogens. However, the current understanding assumes a uniform bacterial cell wall. This study challenges that assumption by investigating how bacterial cell wall curvature impacts antibacterial NP action. Focusing on Janus NPs, which feature segregated hydrophobic and polycationic ligands and previously demonstrated high efficacy against diverse bacteria, we found that these NPs preferentially target and disrupt bacterial poles. Experimental and computational approaches reveal that curvature at <i>E. coli</i> poles induces conformational changes in lipopolysaccharide (LPS) polymers on the outer membrane, exposing underlying lipids for NP-mediated disruption. We establish that curvature-induced targeting by Janus NPs depends on the outer membrane composition and is most pronounced at physiologically relevant LPS densities. This work demonstrates that high-curvature regions of bacterial cell walls are "weak spots" for Janus NPs, thereby aiding the development of more effective targeted therapies. Janus ; Nanoparticle ; Nanotechnology ; Chemistry ; Biophysics ; Materials science ; Biology Pickering emulsions and particle stabilization ; Bacterial biofilms and quorum sensing ; Lipid Membrane Structure and Behavior
Authors: Dankun Yang | Sébastien Rochat | M. Krzystyniak | Alexander N. Kulak | Jacques Olivier | Valeska P. Ting | Mi Tian
Source: ACS Applied Materials & Interfaces (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

Investigation of the Dynamic Behaviour of H<sub>2</sub> and D<sub>2</sub> in a Kinetic Quantum Sieving System Porous organic cages (POCs) are nanoporous materials composed of discrete molecular units that have uniformly distributed functional pores. The intrinsic porosity of these structures can be tuned accurately at the nanoscale by altering the size of the porous molecules, particularly to an optimal size of 3.6 Å, to harness the kinetic quantum sieving effect. Previous research on POCs for isotope separation has predominantly centered on differences in the quantities of adsorbed isotopes. However, nuclear quantum effects also contribute significantly to the dynamics of the sorption process, offering additional opportunities for separating H2 and D2 at practical operational temperatures. In this study, our investigations into H2 and D2 sorption on POC samples revealed a higher uptake of D2 compared to that of H2 under identical conditions. We employed quasi-elastic neutron scattering to study the diffusion processes of D2 and H2 in the POCs across various temperature and pressure ranges. Additionally, neutron Compton scattering was utilized to measure the values of the nuclear zero-point energy of individual isotopic species in D2 and H2. The results indicate that the diffusion coefficient of D2 is approximately one-sixth that of H2 in the POC due to the nuclear quantum effect. Furthermore, the results reveal that at 77 K, D2 has longer residence times compared to H2 when moving from pore to pore. Consequently, using the kinetic difference of H2 and D2 in a porous POC system enables hydrogen isotope separation using a temperature or pressure swing system at around liquid nitrogen temperatures. Materials science ; Diffusion ; Sorption ; Nanoporous ; Porosity ; Neutron scattering ; Kinetic energy ; Isotope ; Chemical physics ; Hydrogen ; Neutron ; Analytical Chemistry (journal) ; Adsorption ; Thermodynamics ; Nanotechnology ; Physical chemistry ; Nuclear physics ; Physics ; Chemistry ; Chromatography ; Composite material ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing