jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaopeng Lu | Carsten Blawert | Bérengère Luthringer-Feyerabend | Mikhail L. Zheludkevich
Source: Frontiers in Chemical Engineering (article, 2022-03-29)
Field: Materials Science — Biomaterials

Controllable Degradable Plasma Electrolytic Oxidation Coated Mg Alloy for Biomedical Application A controllable degradable coating on Mg alloy based on plasma electrolytic oxidation (PEO) process is reported for the first time. The reported results show that introduction of silica nanoparticles into PEO electrolytes leads to their reactive incorporation in coatings and thus influencing the degradation behavior. Dissolution of amorphous phases facilitates chemical reaction with components of simulated body fluid, resulting in self-healing effect via redeposition of insoluble conversion products. The dynamic balance between dissolution of the original coating and reconstruction of corrosion layer is mainly determined by the phase composition of the coating as well as the surrounding corrosive medium. Plasma electrolytic oxidation ; Dissolution ; Coating ; Electrolyte ; Materials science ; Chemical engineering ; Corrosion ; Alloy ; Amorphous solid ; Simulated body fluid ; Degradation (telecommunications) ; Layer (electronics) ; Metallurgy ; Composite material ; Electrode ; Chemistry ; Organic chemistry Magnesium Alloys: Properties and Applications ; Hydrogen Storage and Materials ; Corrosion Behavior and Inhibition
Authors: Shuwen Cheng | Danyao Tang | Yi Zhang | Libin Xu | Kunping Liu | Ke‐Jing Huang | Zheng‐Zhi Yin
Source: Biosensors (article, 2022-05-11)
Field: Chemistry — Analytical Chemistry

Specific and Sensitive Detection of Tartrazine on the Electrochemical Interface of a Molecularly Imprinted Polydopamine-Coated PtCo Nanoalloy on Graphene Oxide A novel electrochemical sensor designed to recognize and detect tartrazine (TZ) was constructed based on a molecularly imprinted polydopamine (MIPDA)-coated nanocomposite of platinum cobalt (PtCo) nanoalloy-functionalized graphene oxide (GO). The nanocomposites were characterized and the TZ electrochemical detection performance of the sensor and various reference electrodes was investigated. Interestingly, the synergistic effect of the strong electrocatalytic activity of the PtCo nanoalloy-decorated GO and the high TZ recognition ability of the imprinted cavities of the MIPDA coating resulted in a large and specific response to TZ. Under the optimized conditions, the sensor displayed linear response ranges of 0.003-0.180 and 0.180-3.950 µM, and its detection limit was 1.1 nM (S/N = 3). The electrochemical sensor displayed high anti-interference ability, good stability, and adequate reproducibility, and was successfully used to detect TZ in spiked food samples. Comparison of important indexes of this sensor with those of previous electrochemical sensors for TZ revealed that this sensor showed improved performance. This surface-imprinted sensor provides an ultrasensitive, highly specific, effective, and low-cost method for TZ determination in foodstuffs. Tartrazine ; Electrochemical gas sensor ; Graphene ; Materials science ; Detection limit ; Coating ; Nanocomposite ; Molecularly imprinted polymer ; Electrochemistry ; Oxide ; Nanotechnology ; Electrode ; Chemical engineering ; Chemistry ; Chromatography ; Organic chemistry ; Metallurgy ; Catalysis ; Selectivity Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Y. Chandra | Sondipon Adhikari | Shuvajit Mukherjee | T. Mukhopadhyay
Source: Engineering With Computers (article, 2022-01-19)
Field: Materials Science — Materials Chemistry

Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations Abstract Carbon-based nanostructures are receiving increasing attention over the past two decades due to their unprecedented multi-functional features. However, the macro-scale structural applications of these nanostructures have not yet come to full fruition due to the involvement of complex multi-scale computations and manufacturing. Recently, the research community has started investigating buckypaper, which can be described as a sheet or membrane developed using a network of bundles of single-wall carbon nanotubes, multi-wall carbon nanotubes, or a mixture of both. This article aims to focus on the computational bridging of different length scales involving six levels in the range of nano- to macro-scale behaviour concerning buckypaper composites. The sequential derivatives of carbon at six levels, as analyzed in this paper, involve graphene, CNT, CNT bundle, buckypaper, and buckypaper composite automotive components. Here, we adopt a coupled atomistic-continuum modelling approach for the multi-level simulations. Graphene, CNTs, and CNT bundles are modelled using atomistic simulations, while the buckypaper and its composites are modelled using equivalent beam representations for the bundles and continuum solid representation for resin. At the macro-scale, an industry-relevant multi-material composite automotive component has been investigated, wherein the buckypaper is proposed to be embedded involving sheet moulding compound and carbon prepreg. The current simulations have led to the determination of mechanical properties at each level of the carbon-based materials and their mutual dependence. The numerical results demonstrate that a buckypaper composite can enhance the natural frequency and stiffness up to 25 and 37 $$\%$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>%</mml:mo></mml:math> with respect to conventional monolithic metallic designs, while reducing the weight by 57 $$\%$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>%</mml:mo></mml:math> . Such outcomes lead to the realization that carbon-based nanostructural derivative in the form of buckypaper can significantly improve the mechanical properties of advanced lightweight structural components as reinforcements for the next generation of aerospace and automotive structures. Graphical abstract Buckypaper ; Materials science ; Carbon nanotube ; Composite material ; Graphene ; Composite number ; Carbon fibers ; Macro ; Nanotechnology ; Computer science Carbon Nanotubes in Composites ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Yuna Xue | Xin Pang | Seyyed Mohamad Hasan Karparvarfard | Hamid Jahed | Sheji Luo | Yi Shen
Source: Metals (article, 2022-03-04)
Field: Materials Science — Biomaterials

Corrosion Protection of ZK60 Wrought Magnesium Alloys by Micro-Arc Oxidation The influences of the forging process and micro-arc oxidation (MAO) coating on the corrosion behavior of ZK60 wrought magnesium alloys exposed to salt spray and constant stress corrosion conditions were investigated. The microstructure of the ZK60 Mg alloy specimens forged under different temperatures (i.e., 250, 300, and 450 °C) was characterized using metallography, EBSD, and SEM. It was demonstrated that the ZK60 alloy forged at 300 °C (i.e., ZK60EF-300) had finer grain and uniformly distributed β-phase and, thus, better corrosion resistance than the ZK60 forged at 450 °C. At the lower forging temperature (250 °C) twins formed in the ZK60 alloy, which accelerated the corrosion of the ZK60E-250 specimen. The MAO coating provided robust corrosion protection for all the ZK60 wrought Mg alloy substrates. The salt spray corrosion test results showed that when the MAO coating broke down at certain weak sites, the corrosion performance of the coated Mg alloy was predominantly determined by the alloy substrate. The stress corrosion behaviors of the uncoated and MAO-coated ZK60 alloy specimens were also investigated under a constant load of 80 MPa in 3.5 wt.% NaCl solution. The MAO coating was found to improve the stress-corrosion resistance of the ZK60 alloy pronouncedly. Corrosion ; Materials science ; Metallurgy ; Alloy ; Microstructure ; Coating ; Salt spray test ; Magnesium alloy ; Magnesium ; 6111 aluminium alloy ; Composite material Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Hydrogen Storage and Materials
Authors: Shoaib Nawaz | Maria Siddique | Romana Khan | Nadia Riaz | Ummara Waheed | Irum Shahzadi | Asmat Ali
Source: Polish Journal of Environmental Studies (article, 2022-03-23)
Field: Chemistry — Analytical Chemistry

Ultrasound-Assisted Hydrogen Peroxide and IronSulfate Mediated Fenton Process as an EfficientAdvanced Oxidation Process for the Removalof Congo Red Dye In the present study the ultrasound (US) and ultrasound-assisted hydrogen peroxide, and iron sulfate mediated Fenton process (sono-Fenton) was carried out for the degradation of the Congo red (CR) dye. Degradation rate, COD removal, and degradation mechanism of dye in the combined process were studied and the factors affecting the system performance i.e., pH, initial dye concentration, ultrasonic power, time, and effect of variations in concentrations of hydrogen peroxide and iron sulfate were also investigated. The results showed that the dye degradation and COD removal in the sono-Fenton process was 83% and 89% after 60 min of contact time and the coupling process was more efficient and synergistic compared to the respective individual processes. The extent of CR removal increased with increasing the US power and concentration of FeSO 4 , and H 2 O 2 , to an optimum level but decreased with increasing dye concentration, and the optimum conditions were found as pH = 3.5, dye conc. = 25 mg L -1 , US power = 80 W, time = 60 min, H 2 O 2 conc. = 5 mM, FeSO 4 conc. = 25 mg L -1 . As revealed by GC-MS results, the sono-Fenton treatment of CR, for 30 min resulted in the formation of byproducts that were finally degraded to small molecules within 60 min of contact time. The synergy of the sono-Fenton process in comparison to respective individual processes is attributed to the increased generation of H and OH radicals. The study demonstrated the potential use of the combination process 'sono-Fenton' for the efficient decontamination of water from dye pollutants. Hydrogen peroxide ; Sulfate ; Chemistry ; Advanced oxidation process ; Congo red ; Oxidation process ; Process (computing) ; Fenton reaction ; Hydroxyl radical ; Chemical engineering ; Catalysis ; Adsorption ; Radical ; Biochemistry ; Organic chemistry Dye analysis and toxicity
Authors: Santiago León | Germán Sastre
Source: The Journal of Physical Chemistry C (article, 2022-01-23)
Field: Chemistry — Inorganic Chemistry

Zeolite Phase Selectivity Using the Same Organic Structure-Directing Agent in Fluoride and Hydroxide Media Force field-based calculations of all-silica zeolites show the role of fluoride as a structure-directing agent (SDA). Calculations of fully packed organic and fluoride SDAs were possible with an updated version of zeoTsda software, based on Monte Carlo+Lattice Energy Minimization. Comparison between fluoride-containing and fluoride-free calculations using the same organic SDA allowed us to predict which zeolite phase is obtained in fluoride and hydroxide media and also, through a new energy decomposition scheme, identify energetic contributions driving the synthesis outcome. Fluoride ; Hydroxide ; Fluorite ; Zeolite ; Selectivity ; Chemistry ; Phase (matter) ; Inorganic chemistry ; Catalysis ; Materials science ; Organic chemistry Zeolite Catalysis and Synthesis ; Machine Learning in Materials Science ; Chemical Synthesis and Characterization
Authors: L. Natrayan | P. V. Arul Kumar | S. Baskara Sethupathy | S. Sekar | Pravin P. Patil | G. Velmurugan | Subash Thanappan
Source: Adsorption Science & Technology (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Water Retention Behaviour and Fracture Toughness of Coir/Pineapple Leaf Fibre with Addition of Al<sub>2</sub>O<sub>3</sub> Hybrid Composites under Ambient Conditions Due to their high mechanical and physical properties, natural fibre-based composite materials have been important in many fields of application for four to five years. The chief intention of the current study is to determine the mechanical and water retention features of composite materials under ambient conditions. Coir and pineapple leaf fibre were used as a reinforcement, aluminium oxide as additives, and polyester as a matrix. The hybrid resources were laminated by the manual hand lay-up method. The mechanical characteristics like tensile, flexural, and fracture toughness properties were tested as per the ASTM standard. Nanoparticle weight ratio and its size variation significantly impact mechanical qualities. The hybrid composite’s water retention behaviour was tested for two types of water levels: ordinary tab water and nanofluid. The moisture uptake of the composites rose as the fibre volume increased, and after 640 hours, all of the composites had reached equilibrium. According to the results, the following combinations have the maximum mechanical strength: 15% wt.% coir, 15% wt.% pineapple, 10% wt.% nanofiller, and 60% wt.% polyester resin. The combinations mentioned above withstand the most load during the tests. Compared to 20% filler, 10% Al 2 O 3 filler produces good interfacial adhesion in the current study. The fractured specimens were analyzed using scanning electron microscopic (SEM) pictures to recognize better the failure process of composites during mechanical testing. Composite material ; Coir ; Ultimate tensile strength ; Materials science ; Flexural strength ; Composite number ; Scanning electron microscope ; Fracture toughness ; Toughness Natural Fiber Reinforced Composites ; Electrospun Nanofibers in Biomedical Applications ; Advanced Cellulose Research Studies
Authors: Antonio David Abreu-Rejón | Wilberth Herrera‐Kao | A. May‐Pat | Alejandro Ávila‐Ortega | Nayeli Rodríguez‐Fuentes | Jorge Uribe-Calderón | José Manuel Cervantes‐Uc
Source: Polymers (article, 2022-11-14)
Field: Chemistry — Organic Chemistry

Influence of Molecular Weight and Grafting Density of PEG on the Surface Properties of Polyurethanes and Their Effect on the Viability and Morphology of Fibroblasts and Osteoblasts Grafting polyethylene glycol (PEG) onto a polymer's surface is widely used to improve biocompatibility by reducing protein and cell adhesion. Although PEG is considered to be bioinert, its incorporation onto biomaterials has shown to improve cell viability depending on the amount and molecular weight (MW) used. This phenomenon was studied here by grafting PEG of three MW onto polyurethane (PU) substrata at three molar concentrations to assess their effect on PU surface properties and on the viability of osteoblasts and fibroblasts. PEG formed a covering on the substrata which increased the hydrophilicity and surface energy of PUs. Among the results, it was observed that osteoblast viability increased for all MW and grafting densities of PEG employed compared with unmodified PU. However, fibroblast viability only increased at certain combinations of MW and grafting densities of PEG, suggesting an optimal level of these parameters. PEG grafting also promoted a more spread cell morphology than that exhibited by unmodified PU; nevertheless, cells became apoptotic-like as PEG MW and grafting density were increased. These effects on cells could be due to PEG affecting culture medium pH, which became more alkaline at higher MW and concentrations of PEG. Results support the hypothesis that surface energy of PU substrates can be tuned by controlling the MW and grafting density of PEG, but these parameters should be optimized to promote cell viability without inducing apoptotic-like behavior. Morphology (biology) ; Grafting ; PEG ratio ; Materials science ; Chemical engineering ; Composite material ; Polymer chemistry ; Polymer Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; biodegradable polymer synthesis and properties
Authors: Jannat Yasmin | Mohammed Raju Ahmed | Collins Wakholi | Santosh Lohumi | Perez Mukasa | Geonwoo Kim | Juntae Kim | Hoonsoo Lee | Byoung–Kwan Cho
Source: Frontiers in Plant Science (article, 2022-11-07)
Field: Chemistry — Analytical Chemistry

Near-infrared hyperspectral imaging for online measurement of the viability detection of naturally aged watermelon seeds The viability status of seeds before sowing is important to farmers as it allows them to make yield predictions. Monitoring the seed quality in a rapid and nondestructive manner may create a perfect solution, especially for industrial sorting applications. However, current offline laboratory-based strategies employed for the monitoring of seed viability are time-consuming and thus cannot satisfy industrial needs where there is a substantial number of seeds to be analyzed. In this study, we describe a prototype online near-infrared (NIR) hyperspectral imaging system that can be used for the rapid detection of seed viability. A wavelength range of 900-1700 nm was employed to obtain spectral images of three different varieties of naturally aged watermelon seed samples. The partial least square discriminant analysis (PLS-DA) model was employed for real-time viability prediction for seed samples moving through a conveyor unit at a speed of 49 mm/sec. A suction unit was further incorporated to develop the online system and it was programmatically controlled to separate the detected viable seeds from nonviable ones. For an external validation sample set showed classification accuracy levels of 91.8%, 80.7%, and 77.8% in relation to viability for the three varieties of watermelon seed with healthy seedling growth. The regression coefficients of the classification model distinguished some chemical differences in viable and nonviable seed which was verified by the chromatographic analysis after the detection of the proposed online system. The results demonstrated that the developed online system with the viability prediction model has the potential to be used in the seed industry for the quality monitoring of seeds. Hyperspectral imaging ; Linear discriminant analysis ; Sowing ; Computer science ; Support vector machine ; Near-infrared spectroscopy ; Artificial intelligence ; Biological system ; Mathematics ; Pattern recognition (psychology) ; Environmental science ; Horticulture ; Biology Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Lin Wang | Wenhao Cui | Hao‐Yang Mi | Dongdong Hu | Maxwell Fordjour Antwi‐Afari | Chuntai Liu | Changyu Shen
Source: The Journal of Supercritical Fluids (article, 2022-03-07)
Field: Materials Science — Polymers and Plastics

Fabrication of skinless cellular poly (vinylidene fluoride) films by surface-constrained supercritical CO2 foaming using elastic gas barrier layers Materials science ; Supercritical carbon dioxide ; Supercritical fluid ; Fabrication ; Nucleation ; Crystallinity ; Chemical engineering ; Polymer ; Layer (electronics) ; Composite material ; Gaseous diffusion ; Fluoride ; Nanotechnology ; Chemistry ; Organic chemistry Polymer Foaming and Composites ; Phase Equilibria and Thermodynamics
Authors: Michiel J. van Setten | H.F.W. Dekkers | C. Pashartis | Adrian Chasin | Attilio Belmonte | Romain Delhougne | Gouri Sankar Kar | Geoffrey Pourtois
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Complex amorphous oxides: property prediction from high throughput DFT and AI for new material search To search for the next semiconductor breakthrough, we calculate properties for binary amorphous systems and model to predict them for complex compositions. Amorphous solid ; Binary number ; Property (philosophy) ; Throughput ; Amorphous semiconductors ; Materials science ; Computer science ; Nanotechnology ; Chemistry ; Mathematics ; Organic chemistry Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Catalysis and Oxidation Reactions
Authors: Xin Zhou | Junsheng Yang | Jia‐Fu Yin | Wei Liu‐Fu | Jiayi Huang | Mu Li | Yuan Liu | Linkun Cai | Tao Lin Sun | Panchao Yin
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Dimerization of sub-nanoscale molecular clusters affords broadly tuneable viscoelasticity above the glass transition temperature Materials with promising mechanical performance generally demonstrate requirements for the critical sizes of their key building units, <i>e.g.</i> entanglements and crystal grains. Herein, only with van der Waals interaction, viscoelasticity with broad tunability has been facilely achieved below the critical size limits: the dimers of ∼1 nm polyhedral oligomeric silsesquioxane (POSS) with <i>M</i> <sub>w</sub> < 4 kD and size < 5 nm, which demonstrate distinct material physics compared to that of polymer nanocomposites of POSS. The dimeric POSSs are confirmed by scattering and calorimetrical measurements to be intrinsic glassy materials with glass transition temperatures (<i>T</i> <sub>g</sub>s) lower than room temperature. From rheological studies, their viscoelasticity can be broadly tuned through the simple tailoring of the dimer linker structures above their <i>T</i> <sub>g</sub>. In dimer bulks, each POSS cluster is spatially confined by the POSSs from other dimers and therefore, the correlation of the dynamics of the two linked POSS clusters, which, as indicated by dynamics analysis, is regulated by the length and flexibilities of linkers, contributes to the caging dynamics of POSS confined by their neighbours and the resulting unique viscoelasticity. Our discoveries update the understanding of the structural origin of viscoelasticity and open avenues to fabricate structural materials from the design of sub-nanoscale building blocks. Glass transition ; Nanoscopic scale ; Viscoelasticity ; Materials science ; Transition (genetics) ; Chemical physics ; Nanotechnology ; Molecular dynamics ; Polymer ; Composite material ; Chemistry ; Computational chemistry Luminescence and Fluorescent Materials ; Material Dynamics and Properties ; Polymer Surface Interaction Studies
Authors: Soo-In Sohn | Subramani Pandian | Young‐Ju Oh | John‐Lewis Zinia Zaukuu | Chae Sun Na | Yong‐ho Lee | Eun-Kyoung Shin | Hyeon‐Jung Kang | Tae‐Hun Ryu | Woosuk Cho | Youn-Sung Cho
Source: Processes (article, 2022-01-26)
Field: Chemistry — Analytical Chemistry

Vis-NIR Spectroscopy and Machine Learning Methods for the Discrimination of Transgenic Brassica napus L. and Their Hybrids with B. juncea The rapid advancement of genetically modified (GM) technology over the years has raised concerns about the safety of GM crops and foods for human health and the environment. Gene flow from GM crops may be a threat to the environment. Therefore, it is critical to develop reliable, rapid, and low-cost technologies for detecting and monitoring the presence of GM crops and crop products. Here, we used visible near-infrared (Vis-NIR) spectroscopy to distinguish between GM and non-GM Brassica napus, B. juncea, and F1 hybrids (B. juncea X GM B. napus). The Vis-NIR spectra were preprocessed with different preprocessing methods, namely normalization, standard normal variate, and Savitzky–Golay. Both raw and preprocessed spectra were used in combination with eight different chemometric methods for the effective discrimination of GM and non-GM plants. The standard normal variate and support vector machine combination was determined to be the most accurate model in the discrimination of GM, non-GM, and hybrid plants among the many combinations (99.4%). The use of deep learning in combination with Savitzky–Golay resulted in 99.1% classification accuracy. According to the findings, it is concluded that handheld Vis-NIR spectroscopy combined with chemometric analyses could be used to distinguish between GM and non-GM B. napus, B. juncea, and F1 hybrids. Brassica ; Hybrid ; Crop ; Biotechnology ; Normalization (sociology) ; Preprocessor ; Artificial intelligence ; Agronomy ; Mathematics ; Biology ; Computer science Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Listeria monocytogenes in Food Safety