jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuan Gao | Shuaijie Lu | Weiqiang Chen | Ziyu Zhang | Gong Chen
Source: Membranes (article, 2022-09-14)
Field: Materials Science — Materials Chemistry

Study on the Shear Behaviour and Fracture Characteristic of Graphene Kirigami Membranes via Molecular Dynamics Simulation In this study, we aimed to provide systematic and critical research to investigate the shear performance and reveal the corresponding structural response and fracture characteristics of the monolayer GK membrane. The results demonstrate that the kirigami structure significant alters the shear performance of graphene-based sheets. Tuning the porosity by controlling the incision size, pore distribution, and incision direction can effectively adjust the shear strength and elastic modulus of GK membranes. The trade-off of the stress and strain of the GK membrane is critical to its shear behaviour. The microstructural damage processes and failure characteristics further reveal that making more carbon atoms on the GK structure sharing the strain energy is the key to reinforcing the shear performance of membranes. Based on this, we found that adding the shear loading in the direction of perpendicular to the incisions on the GK membrane can significantly improve the shear strength and stiffness of the membrane by 26.2-32.1% and 50.2-75.3% compared to applying shear force parallel to GK incisions. This research not only broadens the understanding of shear properties of monolayer GO membrane but also provides more reference on the fracture characteristics of GK membranes for future manufacturing and applications. Materials science ; Membrane ; Shear (geology) ; Composite material ; Shear stress ; Stiffness ; Monolayer ; Shear modulus ; Molecular dynamics ; Nanotechnology ; Chemistry Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Nanowire Synthesis and Applications
Authors: Emma Danelius | Nicholas J. Porter | Johan Unge | Frances H. Arnold | Tamir Gonen
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-18)
Field: Chemistry — Spectroscopy

MicroED structure of a protoglobin reactive carbene intermediate Microcrystal electron diffraction (MicroED) is an emerging technique which has shown great potential for describing new chemical and biological molecular structures. [1] Several important structures of small molecules, natural products and peptides have been determined using ab initio methods. [2] However, only a couple of novel protein structures have thus far been derived by MicroED. [3, 4] Taking advantage of recent technological advances including higher acceleration voltage and using a low-noise detector in counting mode, we have determined the first structure of an Aeropyrum pernix protoglobin ( Ape Pgb) variant by MicroED using an AlphaFold2 model for phasing. The structure revealed that mutations introduced during directed evolution enhance carbene transfer activity by reorienting an alphahelix of Ape Pgb into a dynamic loop making the catalytic active site more readily accessible. After exposing the tiny crystals to substrate, we also trapped the reactive iron-carbenoid intermediate involved in this engineered Ape Pgb’s new-to-nature activity, a challenging carbene transfer from a diazirine via a putative metallo-carbene. The bound structure discloses how an enlarged active site pocket stabilizes the carbene bound to the heme iron and, presumably, the transition state for formation of this key intermediate. This work demonstrates that improved MicroED technology and the advancement in protein structure prediction now enables investigation of structures that were previously beyond reach. Carbene ; Chemistry ; Nanotechnology ; Crystallography ; Chemical physics ; Catalysis ; Materials science Mass Spectrometry Techniques and Applications ; Enzyme Structure and Function ; Hemoglobin structure and function
Authors: Qiyuan Zhao | Brett M. Savoie
Source: ChemRxiv (preprint, 2022-07-12)
Field: Materials Science — Materials Chemistry

Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces Algorithmic reaction exploration based on transition state searches has already made inroads into many niche applications, but its potential as a general purpose tool is still largely unrealized. Ongoing progress in developing inexpensive model chemistries and expedited transition state searches is bringing this closer to fruition, but a remaining gap is the absence of benchmark problems involving larger molecules with diverse reactivity that would allow even-handed comparisons amongst various methods. To address this we have performed an algorithmic exploration of several reaction networks and bimolecular reactants, comprising a total of 581 reactions involving 51 distinct reactants. A mixture of previously studied and new systems were selected to facilitate comparisons across chemical space and between reaction exploration algorithms. Using a contemporary reaction exploration algorithm, we observe a much richer reactivity landscape than has been previously reported for several of these systems, including lower barrier reaction pathways and a strong dependence of reaction conformation in the apparent barrier of the reported reactions. Several of these benchmarks exhibit a large number of reacting sites that are handled by the algorithm with modest computational costs using widely available computational resources. Given the generality of these benchmarks, these results illustrate that reaction exploration algorithms are approaching general purpose capability. Generality ; Benchmark (surveying) ; Computer science ; Reactivity (psychology) ; Transition state ; Biochemical engineering ; Space (punctuation) ; Chemistry ; State (computer science) ; State space ; Theoretical computer science ; Computational chemistry ; Algorithm ; Mathematics ; Engineering ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Cholinesterase and Neurodegenerative Diseases
Authors: Selim Çelik | Dursun Özyürek | Tansel Tunçay
Source: Journal of Mining and Metallurgy Section B Metallurgy (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

The effect of the amount of Y2O3 doped to the MA6000 alloy produced by mechanical alloying method on wear behavior This paper investigated the wear performances of Y2O3 doped MA6000 (Ni-Cr-Al) alloy produced by mechanical alloying (MA). Produced, all powders were pre-formed by cold pressing and sintered in a vacuum environment. Sintered MA6000- X% Y2O3 superalloys were characterized by scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS), X-ray diffraction (XRD) analysis, density, and hardness measurements. Wear tests of Y2O3 added MA6000 alloys were carried out in a block-on-ring type wear device. In the wear tests, the sliding speed of 1 ms-1 at room temperature (RT) was performed under five different sliding distances (200-1000 m) and three different loads (5 N, 10 N, and 15 N). As a result of the studies, it was determined that the MA-ed MA6000 superalloy powders were homogeneous and flake shape. With the increase amount of Y2O3, hardness of these superalloys increased from 267 to 431 Hv, but the density slightly decreased. Different intermetallic/carbur phases such as Ni3Al and MoC were observed in all compositions. Wear tests show that weight loss and wear rate decreased, and friction coefficient (?) increased with the increasing amount of Y2O3 additive. Besides, it was determined that as the applied load increased in the wear test, the weight loss increased, but the wear rate and friction coefficient (?) decreased. Materials science ; Alloy ; Superalloy ; Scanning electron microscope ; Intermetallic ; Metallurgy ; Energy-dispersive X-ray spectroscopy ; Homogeneous ; Doping ; Composite material Metal Alloys Wear and Properties ; Advanced materials and composites ; Advanced machining processes and optimization
Authors: Jin-Long ZHAO | Xue-Yi ZHANG | Qi Zhang | Xue-Jun NAN | Yun-Xia WANG | Li Yang
Source: Notulae Botanicae Horti Agrobotanici Cluj-Napoca (article, 2022-12-02)
Field: Chemistry — Analytical Chemistry

Estimation of nutrient contents in wolfberry (Lycium barbarum L.) based on hyperspectral analysis Rapid and accurate determination of the nutrient contents in wolfberry (Lycium barbarum L.) is of great significance for identifying the quality and origin of the fruit. Compared to traditional chemical analysis methods, hyperspectral remote sensing has the advantages of high speed and low cost. In this study, the dried fruits of wolfberry (cultivar ‘Ningqi No. 7’) taken from the Huinong, Yinchuan, Zhongning, and Tongxin regions of Ningxia, China, in 2020 were selected as samples. Two methods, the variable importance measure (VIM) under random forest and the successive projection algorithm (SPA), were applied to select the hyperspectral characteristic variables. The test set coefficient of determination (R2p), root mean square error of prediction (RMSEP), and relative percent deviation (RPD) for different pre-treatments and characteristic variable selection methods were compared. Finally, the optimal estimation models of partial least squares regression (PLSR) for the contents of eight nutrients in wolfberry were established. The results were as follows: (1) The variation trends of the original hyperspectral reflectance curves of wolfberries from different yield areas and harvest dates were similar, and the spectral characteristic absorption bands were significantly enhanced after first-order differential transformation. (2) After extracting the characteristic bands using SPA, the RPD values were all above 2.0, and the estimation performance was significantly better than that of the full bands. (3) The optimal estimation model for total sugar (TS), crude protein (CP), and Ca was found to be SG-MSC-SPA-PLSR; the optimal estimation model for Lycium barbarum polysaccharide (LBP), Mn, and Zn was found to be SG-2ndD-SPA-PLSR; and the optimal estimation model for Cu and Fe was found to be SG-1stD-SPA-PLSR. The results have important reference value for the quality evaluation and origin traceability of wolfberry. Hyperspectral imaging ; Lycium ; Mathematics ; Partial least squares regression ; Coefficient of determination ; Mean squared error ; Feature selection ; Horticulture ; Statistics ; Botany ; Biology ; Computer science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Leaf Properties and Growth Measurement
Authors: Oluwatosin Kudirat Shittu | Onyinye Ihebunna | Theresa Yebo Gara
Source: SN Applied Sciences (article, 2022-09-10)
Field: Materials Science — Materials Chemistry

Removal of contaminant in electroplating wastewater and its toxic effect using biosynthesized silver nanoparticles Abstract This research is designed to remove contaminant in electroplating wastewater, using biosynthesize silver nanoparticles (SNPs) and to determine its in-vivo toxic effect. Silver nanoparticles (SNPs: 1,2,3 and 4) synthesized at different conditions and characterised, yielded spherical shapes of irregular sizes comprising of − OH, − C=C, − C=O, − C–H and − NO functional groups. The electroplating wastewater treated with the synthesized SNPs, were subjected to physicochemical analysis which revealed the ability of the SNPs to remove pollutants, with SNP4 displaying a higher affinity. The haematological investigation disclosed no significant impact on haemoglobin, packed cell volume, mean corpuscular haemoglobin concentration, red blood cell, neutrophils and lymphocytes compared to the control group. Although, the liver tissues revealed toxic effects of the treated wastewater. The study validates that the biosynthesized SNPs contained stabilizing and reducing agent and also has the ability to eliminate pollutant in electroplating wastewater. Article highlights Spherical shaped SNPs exhibits loosely bound properties and aggregation. SNPs contained functional groups acting as stabilizing and reducing agent. The SNPs treated wastewater had no significant impact on haemoglobin, packed cell volume and red blood cell in rats. The synthesized SNPs had the ability to remove contaminant from the electroplating wastewater. Wastewater ; Electroplating ; Chemistry ; Silver nanoparticle ; Pollutant ; Chromatography ; Nanoparticle ; Materials science ; Nanotechnology ; Environmental engineering ; Environmental science ; Organic chemistry Nanoparticles: synthesis and applications ; Healthcare and Environmental Waste Management ; Graphene and Nanomaterials Applications
Authors: Wuyifan Zhou | Feng Yang | Ling Yuan | Yangmin Diao | Ou Jiang | Yuan Pu | Yong Zhang | Yong Zhao | Dan Wang
Source: Materials (article, 2022-12-03)
Field: Materials Science — Surfaces, Coatings and Films

Construction of Superhydrophobic Coating on Iron Surface with Enhanced Anti-Corrosion, Anti-Adhesive and Anti-Bacterial Properties Superhydrophobic coatings on iron surface have a wide application potential in medical instruments, chemical industrial equipment, and house construction. In this work, we developed a multi-functional superhydrophobic coating on iron surface with a high air/water contact angle of 162.3° and a low sliding angle of 2.4°. The construction of superhydrophobic coating involves physical friction processing to fabricate micropatterns and structures, followed by annealing treatment and surface chemical modification with 1H,1H,2H,2H-tridecafluoro-n-octyltrimethoxysilane. The obtained organic-inorganic composite material exhibited considerable optimization potential to anti-condensation performance. The low surface energy of the superhydrophobic coating also leads to poor adhesion of water, dust, and blood platelets, which is beneficial for applications in medical devices. The electrochemical and impedance test results demonstrated that the superhydrophobic surface provided effective corrosion protection for the iron substrate, with an 84.63% increase in corrosion protection efficiency. The experimental results showed that the anti-bacterial ratios reached 90% for <i>E. coli</i> and 85% for <i>S. epidermidis</i>, while the anti-bacterial ratios of ordinary iron were only 8% for <i>E. coli</i> and 15% for <i>S. epidermidis</i>, respectively. Materials science ; Contact angle ; Corrosion ; Coating ; Superhydrophobic coating ; Surface energy ; Composite material ; Adhesion ; Adhesive ; Paint adhesion testing ; Surface modification ; Substrate (aquarium) ; Metallurgy ; Chemical engineering ; Layer (electronics) Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; High voltage insulation and dielectric phenomena
Authors: George Em Karniadakis | Vivek Oommen | Khemraj Shukla | Somdatta Goswami | Rémi Dingreville
Source: Research Square (preprint, 2022-04-25)
Field: Materials Science — Materials Chemistry

Learning two-phase microstructure evolution using neural operators and autoencoder architectures Abstract Phase-field modeling is an effective but computationally expensive method for capturing the mesoscale morphological and microstructure evolution in materials. Hence, fast and generalizable surrogate models are needed to alleviate the cost in computationally taxing processes such as in optimization and design of materials. The intrinsic discontinuous nature of the physical phenomena incurred by the presence of sharp phase boundaries makes the training of the surrogate model cumbersome. We develop a framework that integrates a convolutional autoencoder architecture with a deep neural operator (DeepONet) to learn the dynamic evolution of a two-phase mixture. We utilize the convolutional autoencoder to provide a compact representation of the microstructure data in a low-dimensional latent space. DeepONet, which consists of two sub-networks, one for encoding the input function at a fixed number of sensors locations (branch net) and another for encoding the locations for the output functions (trunk net), learns the mesoscale dynamics of the microstructure evolution from the autoencoder latent space. The decoder part of the convolutional autoencoder then reconstructs the time-evolved microstructure from the DeepONet predictions. The result is an efficient and accurate accelerated phase-field framework that is robust to noisy inputs. Autoencoder ; Microstructure ; Phase (matter) ; Artificial intelligence ; Artificial neural network ; Computer science ; Deep learning ; Materials science ; Physics ; Metallurgy Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgy and Material Forming
Authors: Peter Mlkvik | Claude Ederer | Nicola A. Spaldin
Source: Physical Review Research (article, 2022-11-22)
Field: Materials Science — Polymers and Plastics

Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behavior in germanium (Ge)-doped vanadium dioxide $({\mathrm{VO}}_{2})$. Our motivation is to explain the reported increase of the metal-insulator transition temperature under Ge doping and to understand how much of the fundamental physics and chemistry behind it can be captured at the conventional DFT level. We model doping using a supercell approach, with various concentrations and different spatial distributions of Ge atoms in ${\mathrm{VO}}_{2}$. Our results suggest that the addition of Ge atoms strongly perturbs the high-symmetry metallic rutile phase and induces structural distortions that partially resemble the dimerization of the experimental insulating structure. Our work, therefore, hints at a possible explanation of the observed increase in transition temperature under Ge doping, motivating further studies into understanding the interplay of structural and electronic transitions in ${\mathrm{VO}}_{2}$. Doping ; Supercell ; Density functional theory ; Germanium ; Materials science ; Vanadium ; Transition metal ; Crystallography ; Rutile ; Electronic structure ; Phase transition ; Chemical bond ; Chemical physics ; Condensed matter physics ; Computational chemistry ; Chemistry ; Physics ; Metallurgy Transition Metal Oxide Nanomaterials ; Ga2O3 and related materials ; ZnO doping and properties
Authors: Maximilian Wranik | Tobias Weinert | Chavdar Slavov | Tiziana Masini | Antonia Furrer | Natacha Gaillard | Dario Gioia | Marco Jacopo Ferrarotti | Daniel James | Hannah Glover | Melissa Carrillo | Demet Kekilli | Robin Stipp | Petr Skopintsev | Steffen Brünle | Tobias Mühlethaler | John H. Beale | Dardan Gashi | Karol Nass | D. Ozerov | Philip J. M. Johnson | Claudio Cirelli | Camila Bacellar | Markus Braun | Meitian Wang | Florian Dworkowski | Christopher J. Milne | Andrea Cavalli | Josef Wachtveitl | Michel O. Steinmetz | Jörg Standfuss
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-02-17)
Field: Materials Science — Materials Chemistry

Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography Abstract The binding and release of ligands from their protein targets is central to fundamental biological processes as well as to drug discovery. Photopharmacology introduces chemical triggers that allow the changing of ligand affinities and thus biological activity by light. Insight into the molecular mechanisms of photopharmacology is largely missing because the relevant transitions during the light-triggered reaction cannot be resolved by conventional structural biology. Using time-resolved serial crystallography at a synchrotron and X-ray free-electron laser, we captured the release of the anti-cancer compound azo-combretastatin A4 and the resulting conformational changes in tubulin. Nine structural snapshots from 1 ns to 100 ms complemented by simulations show how cis -to- trans isomerization of the azobenzene bond leads to a switch in ligand affinity, opening of an exit channel, and collapse of the binding pocket upon ligand release. The resulting global backbone rearrangements are related to the action mechanism of microtubule-destabilizing drugs. Azobenzene ; Ligand (biochemistry) ; Tubulin ; Chemistry ; Isomerization ; Microtubule ; Stereochemistry ; Biophysics ; Drug discovery ; Affinities ; Crystallography ; Molecule ; Biology ; Biochemistry ; Receptor Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Photosynthetic Processes and Mechanisms
Authors: Salar Mahmoudian | Nowzar Shamohammadi | Farshad Farahbod | A Ghaderi | S Abbasi | F Farahbod | S Farahmand | Arzanipour Mehrdad | Farahbod Farshad | M Jadidoleslami | M Kazerooni | A Hakimi | E Fotoohi | S Hosseini | G Zargar | R Osanloo | M Imani | A Koroushavi | F Kalantari | M Atefatdoost | S Barghpeyma | A Zamanpour | F Shirazi | M Taherizadeh | A Ilkhani | S Sajedi | S Shalali | P Boustani | T Zarei | F Amiri | H Jafari | S Shabani | Daneshyar Siamak | M Seifi | N Bagheri | M Asadi | H Esfandiary | Rokni Amin | R Behzadi
Source: International Journal of Petrochemistry & Natural Gas (article, 2022-06-14)
Field: Chemistry — Analytical Chemistry

Experimental Evaluation Of A New Process For Removing Sulfur Compounds From Sour Oil In A Fixed Nano Bed: Investigation Of Energy Saving In Oil Refineries Removal of hydrogen sulfide from crude oil is an important process in oil refineries that reduces the concentration of sulfur in oil. The use of nano-catalysts in the removal of sulfur from oil is a new method. The zinc nano oxide with a diameter of 54 to 91 nm has been used in sour oil refining in this study. The experiments have been performed for the catalytic separation of two samples of heavy and light oil. In this study, the effect of different operating parameters on the performance of the sweetening process has been investigated. According to the results, temperature of 55°C and pressure of 1.6 bar can be introduced as optimal temperature and pressure. In addition, zinc oxide with a diameter of 58 nm and 77 nm can be used as the optimal diameter for sweetening of heavy oil and light oil, respectively Oil refinery ; Sulfur ; Refining (metallurgy) ; Zinc ; Sour gas ; Materials science ; Flue-gas desulfurization ; Light crude oil ; Catalysis ; Hydrogen sulfide ; Oil field ; Metallurgy ; Chemical engineering ; Chemistry ; Pulp and paper industry ; Petroleum engineering ; Organic chemistry ; Natural gas ; Engineering Petroleum Processing and Analysis ; Minerals Flotation and Separation Techniques
Authors: K Kavipriya | Anitha Nilavan | Veerapandian Velkannan | S. Rajendran | Časlav Lačnjevac
Source: Zastita materijala (article, 2022-09-03)
Field: Materials Science — Materials Chemistry

Influence of a paint coating on the corrosion of hull plates made of mild steel in natural seawater The corrosion resistance of mild steel (used to make hull plates in ship technology) in seawater before paint coating (Nippon paint, weatherbond advance) and after paint coating has been measured by electrochemical studies such as Polarisation study and AC impedance spectra. It is observed that after paint coating, the corrosion resistance of mild steel hull plates increases. Polarization study reveals that after paint coating, the linear polarization resistance increases and corrosion current decreases. AC impedance spectra reveal that in the presence of paint coating charge transfer resistance value increases, impedance value increases, phase angle increases and double layer capacitance value decreases. Coating ; Corrosion ; Materials science ; Hull ; Seawater ; Dielectric spectroscopy ; Carbon steel ; Composite material ; Polarization (electrochemistry) ; Double-layer capacitance ; Electrical impedance ; Capacitance ; Metallurgy ; Electrochemistry ; Electrode ; Chemistry ; Electrical engineering Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals