jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ting Yang | Zhuohua Li | Jinhui Wang | Peipeng Jin
Source: Frontiers in Materials (article, 2021-09-17)
Field: Materials Science — Biomaterials

Hot Tensile Deformation Behavior of Mg-4Li-1Al-0.5Y Alloy The microstructure evolution and deformation mechanism of the as-extruded-annealed Mg-4Li-1Al-0.5Y alloy (denoted as LAY410) were investigated during the hot tensile deformation at the temperatures between 150°C and 300°C with strains from 8 × 10 −5 s −1 to 1.6 × 10 −3 s −1 . The results show that when the strain rate decreases and/or the deformation temperature increases, the peak stress of the alloy gradually decreases, and the elongations to fracture gradually increases. The true stress–strain curves show typical dynamic recrystallization (DRX) softening characteristics. It is observed that the microstructure in the magnesium (Mg) alloy deformed at 150°C is mainly composed of the deformed grains and a few recrystallized grains. The microstructures in the Mg alloy deformed at 200°C consisted of substructures and a slightly increasing number of dynamic recrystallized grains. When the deformation temperature reaches 250°C, the number of recrystallized grains increases significantly, and the microstructures are dominated by recrystallized grains. Moreover, through theoretical calculation and result analysis, the activation energy was about 99.3 kJ/mol, and the hot tensile deformation mechanism was the alternate coordinated deformation mechanism among grain boundary slip (GBS), intragranular slip, and DRX. Materials science ; Dynamic recrystallization ; Microstructure ; Alloy ; Ultimate tensile strength ; Deformation mechanism ; Slip (aerodynamics) ; Deformation (meteorology) ; Strain rate ; Metallurgy ; Grain boundary ; Composite material ; Magnesium alloy ; Grain Boundary Sliding ; Recrystallization (geology) ; Softening ; Hot working Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Metal and Thin Film Mechanics
Authors: Mohsen Azadbakht | Abbas Rezaeiasl | Mohammad Mahmoodi | Mohammad Torshizi | Shaghayegh Hashemi | G Bakhshi Khaniki | M Ghorbanli | S Mirbagheri | C Crisosto | D Slaughter | D Garner | J Boyd | H Gall | W Sterry | - Dermatol | O Abtei- | D | A Galvis Snchez | A Gil-Izquierdo | M Gil | T Ganiron | J Garca | M Ruiz-Altisent | P Barreiro | F Harker | I Hallett | F Hassani | F Garousi | M Javanmard | R Jolie | T Duvetter | K Houben | E Vandevenne | A Van Loey | P Declerck | M Hendrickx | A Gils | H Lu | H Zheng | H Lou | L Jiang | Y Chen | S Fang | R Pradhan | S Naik | N Bhatnagar | V Vijay | F Singh | V Katiyar | B Singh | L Wei | Y Yurtlu | D Erdoan
Source: Carpathian Journal of Food Science and Technology (article, 2021-09-30)
Field: Materials Science — Polymers and Plastics

EFFECT OF STORAGE CONDITIONS ON PHYSICAL PROPERTIESCHANGING OF COMPRESSED KIWIFRUIT In this research, the effect of edible coatings such as grape juice, date juice and white berry juice, moisture in two levels of 90 and 95%, light bulb in two modes of light and without light and storage period of 5, 10 and 15 days on the characteristics the weight, volume and density of the kiwi fruit were investigated and all experiments were performed with three repetitions. For statistical analysis of the obtained data, SAS software was used by factorial experiments and in a completely randomized design. According to the results, the effects of storage period and edible coatings factors on all independent factors had a significant effect. For all dependent factors, the best values were observed in grape syrup coating, which had the least changes in weight, volume and density. The greatest changes in weight, volume and density have also been observed in white berry cover. Also, the light and moisture factors had a positive effect on changing volume and density in kiwi fruit. The highest rate of change was 9.38% for weight loss, 4.68% for volume reduction and finally, the highest percentage for density reduction was 7.5%. In general, among the coatings used, the use of grape juice as a coating has caused the least amount of changes in weight, volume and density, and the light bulb factor has had a positive effect on volume and moisture on density. Environmental science Textile materials and evaluations
Authors: Andrea Rivero Arze | Catherine Mouneyrac | Amélie Châtel | Nicolas Manier
Source: Nanotoxicology (article, 2021-10-21)
Field: Materials Science — Materials Chemistry

Comparison of uptake and elimination kinetics of metallic oxide nanomaterials on the freshwater microcrustacean <i>Daphnia magna</i> The widespread use and release of nanomaterials (NMs) in aquatic ecosystems is a concerning issue as well as the fate and behavior of the NMs in relation to the aquatic organisms. In this work, the freshwater microcrustacean <i>Daphnia magna</i> was exposed to 12 different and well-known NMs under the same conditions for 24 h and then placed in clean media for 120 h, in order to determine their different uptake and elimination behaviors. The results showed that most of the tested NMs displayed a fast uptake during the first hours arriving to a plateau by the end of the uptake phase. The elimination behavior was determined by a fast loss of NMs during the first hours in the clean media, mainly stimulated by the presence of food. Remaining NMs concentrations can still be found at the end of the elimination phase. Two NMs had a different profile (i) ZnO-NM110 exhibited increase and loss during the uptake phase, and (ii) SiO<sub>2</sub>-NM204 did not show any uptake. A toxicokinetic model was applied and the uptake and elimination rates were found along with the dynamic bioconcentration factors. These values allowed to compare the NMs, to cluster them by their similar rates, and to determine that the TiO<sub>2</sub>-NM102 is the one that has the fastest uptake and elimination behavior, SiO<sub>2</sub>-NM204 has the slowest uptake and CeO<sub>2</sub> <10 nm has the slowest elimination. The present work represents a first attempt to compare different NMs based on their uptake and elimination behaviors from a perspective of the nano-bio interactions influence. Bioconcentration ; Daphnia magna ; Daphnia ; Aquatic ecosystem ; Environmental chemistry ; Toxicokinetics ; Freshwater ecosystem ; Bioaccumulation ; Metal ; Chemistry ; Toxicity ; Biology ; Toxicology ; Ecosystem ; Ecology ; Crustacean Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials
Authors: Evgeny Pichkur | Vasily Mikirtumov | Olga V. Tikhonova | Н. И. Деркачева | Lidia P. Kurochkina | Olga S. Sokolova
Source: Crystallography Reports (article, 2021-09-01)
Field: Materials Science — Materials Chemistry

Determination of the Near-Atomic Structure of Non-Purified Oligomeric E. coli Proteins The roughly purified extract of <i>E. coli</i> proteins has been studied by cryoelectron microscopy, the class-sums containing 2D projections of two proteins (β-galactosidase and 2-oxoglutarate dehydrogenase complex catalytic domain (ODC-CD)), identified in an extract by tandem mass spectrometry, have been distinguished. The structures of these proteins have been solved at near-atomic resolution. <i>De novo</i> simulation of the ODC-CD structure yielded an atomic model that revealed differences in the positions of some amino acid residues of the active center, in comparison with the known crystal structures. Chemistry ; Resolution (logic) ; Amino acid ; Tandem ; Crystallography ; Protein structure ; Biochemistry ; Materials science Enzyme Structure and Function ; Protein Structure and Dynamics ; ATP Synthase and ATPases Research
Authors: José I. Bueso-Bordils | P. Aleman | Rafael Martín-Algarra | María J. Duart | Antonio Falcó | G.M. Antón-Fos
Source: International Journal of Molecular Sciences (article, 2021-05-29)
Field: Chemistry — Organic Chemistry

Molecular Topology for the Search of New Anti-MRSA Compounds The variability of methicillin-resistant <i>Staphylococcus aureus</i> (MRSA), its rapid adaptive response against environmental changes, and its continued acquisition of antibiotic resistance determinants have made it commonplace in hospitals, where it causes the problem of multidrug resistance. In this study, we used molecular topology to develop several discriminant equations capable of classifying compounds according to their anti-MRSA activity. Topological indices were used as structural descriptors and their relationship with anti-MRSA activity was determined by applying linear discriminant analysis (LDA) on a group of quinolones and quinolone-like compounds. Four extra equations were constructed, named DF<sub>MRSA1</sub>, DF<sub>MRSA2</sub>, DF<sub>MRSA3</sub> and DF<sub>MRSA4</sub> (DF<sub>MRSA</sub> was built in a previous study), all with good statistical parameters, such as Fisher-Snedecor F (>68 in all cases), Wilk's lambda (<0.13 in all cases), and percentage of correct classification (>94% in all cases), which allows a reliable extrapolation prediction of antibacterial activity in any organic compound. The results obtained clearly reveal the high efficiency of combining molecular topology with LDA for the prediction of anti-MRSA activity. Linear discriminant analysis ; Topology (electrical circuits) ; Extrapolation ; Methicillin-resistant Staphylococcus aureus ; Mathematics ; Molecular descriptor ; Antibiotics ; Antibacterial activity ; Computational biology ; Staphylococcus aureus ; Medicine ; Biological system ; Computer science ; Statistics ; Quantitative structure–activity relationship ; Biology ; Microbiology ; Machine learning ; Combinatorics ; Genetics ; Bacteria Synthesis and biological activity ; Computational Drug Discovery Methods ; Multicomponent Synthesis of Heterocycles
Authors: Mon Ika | Ankesh Sharma | Vaibhav Aggarwal | Manu Sharma | Neelima Dhingra
Source: International Journal of Life Science and Pharma Research (article, 2021-03-06)
Field: Chemistry — Organic Chemistry

Lantadenes Targeting NF-ΚB in Cancer: Molecular Docking and ADMET Predictions Natural products and their scaffolds encompasses an array of molecular entities as starting points for drug designing and discovery. In the past two decades, phytochemically driven Lantadenes and their modified analogues have attracted lots of attention due to their tumor necrosis factor-α induced nuclear factor-kappa B inhibition and consequently their promising anticancer potential. Earlier reports described the synthesis of esters at C-3 and C-22 of pentacyclic triterpenoid Lantadene, and their evaluation to inhibit tumor necrosis factor-α induced nuclear factor-kappa B along with cytotoxicity against A549 lung cancer cells. In the modern drug discovery process, molecular docking have become an integral part of drug design. Combination of computational platforms and experimental strategies have allowed many successful stories in the discovery of new structure-based or mechanism drugs. Thus as a continuation of our research concerning Lantadenes and their significance, present study has been undertaken to predict binding mode, pharmacokinetic and drug likeness using Vlife MDS Biopredicta and ADMETlab tools. In silico inspired grip docking approach was utilized to estimate binding interactions of all the optimized Lantadenes and their modified ester against nuclear factor-kappa B receptor (PDB ID: 1LE9). In addition, all the compounds were screened for pharmacokinetic profile and drug likeness as an important consideration for the selection of compounds with desirable prosperities using ADMETlab tools. Ligand-receptor analysis revealed Lantadene parent nuclei and their modified analogues as potent inhibitors of nuclear factor-kappa B receptor based on binding energy (-21.16 to -42.56 kcal/mol), number of interactions and bond length. Furthermore, most of the analogues were found to have good ADMET profiles. Cumulative computational analyses provided the lead Lantadene analogue 10 and can be considered as a potential candidate for detailed mechanistic studies against lung cancer. Docking (animal) ; In silico ; Drug discovery ; Computational biology ; Protein Data Bank (RCSB PDB) ; Drug ; Chemistry ; Epidermal growth factor receptor ; Stereochemistry ; Pharmacology ; Biochemistry ; Receptor ; Biology ; Medicine ; Gene Synthesis and biological activity ; Computational Drug Discovery Methods ; Pharmacological Effects of Natural Compounds
Authors: Karem Y. Cazares-Carrión | Reinier Abreu-Naranjo
Source: Water Practice & Technology (article, 2021-05-13)
Field: Chemistry — Organic Chemistry

Optimisation of the nanofiltration process of residual wastewater from table olives using synthetic solutions for the recovery of phenolic compounds Abstract Synthetic solution of ultrafiltration permeate from brine wastewater from the elaboration process of table olives was used to investigate the simulation and optimisation of the nanoﬁltration process with the aim of reducing the contents of salt and organic material, as well as maintaining the major phenolic content in the permeate of nanofiltration as a contribution to their possible recovery. The synthetic solution was elaborated by considering the main characteristics of the ultrafiltration permeate of residual brine from table olive fermentation. A response surface methodology – central composite design (RSM-CCD) was used. The efficiency of conductivity (Ec), total polyphenol content (TPC) and chemical oxygen demand rejections (RTPC and RCOD) were the response variables selected. Transmembrane pressure (TMP), cross-ﬂow velocity (CFV) and nanomembrane type (NF270 and NF245) were the independent variables. The range for RTPC was from 0.59 to 3.34%, while the values for Ec were higher than the NF270 membrane, being between 13.63 and 24.13%. The RSM-CCD results indicate that the optimum that satisfies the objectives of the research were: nanomembrane (NF245), TMP (14.43 bar) and CFV (1.50 m/s). This allowed the permeate to keep 97.39% of polyphenol contents and reduce organic material and salts by 52 and 23%, respectively. Nanofiltration ; Chemistry ; Response surface methodology ; Brine ; Pulp and paper industry ; Ultrafiltration (renal) ; Central composite design ; Chemical oxygen demand ; Chromatography ; Permeation ; Membrane ; Wastewater ; Chemical engineering ; Environmental engineering ; Environmental science ; Organic chemistry Edible Oils Quality and Analysis ; Postharvest Quality and Shelf Life Management ; Phytochemicals and Antioxidant Activities
Authors: Douxing Pan
Source: Journal of Applied Physics (article, 2021-02-01)
Field: Materials Science — Materials Chemistry

Electronic dispersions of a stable twisted bilayer phosphorene in 2O-tαP phase It is reported for the electronic properties of an in-plane twisted bilayer phosphorene, known as the 2O-tαP phase, and the only dynamically stable phase beyond the AB stacking. This was achieved using first-principles calculations, a generalized empirical tight-binding model inclusive of electric field effects, and a two-parameter low energy effective model, the latter two providing an efficient scheme for nanoelectronics related applications. The tight-binding model reproduces a global fit to the first-principles dispersion, and the low energy model provides more accurate near-gap bands. Both are orders-of-magnitude faster and less memory-intensive than performing first-principles calculations. The twisted 2O-tαP structure possesses a direct bandgap of 1.27 eV, larger than that of the shifted AB structure (1.03 eV). The hole and electron polar effective mass anisotropy ratios are 27.34 and 1.95, respectively. An important observation is that the layer twisting results in the removal of Dirac cones as a reflection of a different band topology compared to the AB one, while the twofold degeneracy at the Brillouin zone boundary and the symmetry of the energy surface are both broken by an external vertical electric field. With an increasing electric field strength, a decreasing bandgap and an increasing energy difference between the valence band maximum and the twisted band point are both predicted by the tight-binding model and the low energy model. Phosphorene ; Brillouin zone ; Condensed matter physics ; Band gap ; Electric field ; Electronic structure ; Electronic band structure ; Physics ; Effective mass (spring–mass system) ; Tight binding ; Materials science ; Quantum mechanics 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Lucas Jaén-González | María José Aliaño–González | Marta Ferreiro‐González | Gerardo F. Barbero | Miguel Palma
Source: Sensors (article, 2021-03-19)
Field: Chemistry — Spectroscopy

A Novel Method Based on Headspace-Ion Mobility Spectrometry for the Detection and Discrimination of Different Petroleum Derived Products in Seawater The objective of the present study is to develop an optimized method where headspace-ion mobility spectrometry is applied for the detection and discrimination between four petroleum-derived products (PDPs) in water. A Box-Behnken design with a response surface methodology was used, and five variables (incubation temperature, incubation time, agitation, sample volume, and injection volume) with influences on the ion mobility spectrometry (IMS) response were optimized. An IMS detector was used as a multiple sensor device, in which, each drift time acts as a specific sensor. In this way, the total intensity at each drift time is equivalent to multiple sensor signals. According to our results, 2.5 mL of sample incubated for 5 min at 31 °C, agitated at 750 rpm, and with an injection volume of 0.91 mL were the optimal conditions for successful detection and discrimination of the PDPs. The developed method has exhibited good intermediate precision and repeatability with a coefficient of variation lower than 5%, (RSD (Relative Standard Deviation): 2.35% and 3.09%, respectively). Subsequently, the method was applied in the context of the detection and discrimination of petroleum-derived products added to water samples at low concentration levels (2 µL·L<sup>-1</sup>). Finally, the new method was applied to determine the presence of petroleum-derived products in seawater samples. Repeatability ; Ion-mobility spectrometry ; Seawater ; Volume (thermodynamics) ; Chromatography ; Detection limit ; Analytical Chemistry (journal) ; Context (archaeology) ; Chemistry ; Mass spectrometry ; Petroleum ; Relative standard deviation Mass Spectrometry Techniques and Applications ; Advanced Chemical Sensor Technologies ; Oil Spill Detection and Mitigation
Authors: Anastasia Swanson | Ana Herrero‐Langreo | Aoife Gowen
Source: Journal of Spectral Imaging (article, 2021-10-21)
Field: Chemistry — Analytical Chemistry

Comparison of portable spectral imaging (443–726 nm) and RGB imaging for predicting poultry product “use-by” status through packaging film The objective of this study is to compare portable visible spectral imaging (443–726 nm) and conventional RGB imaging for detecting products stored beyond the recommended “use-by” date and predicting the number of days poultry products have been stored. Packages of chicken thighs with skin on were stored at 4 °C and imaged daily in pack through plastic lidding film using spectral and RGB imaging over 10 days. K-nearest neighbour (KNN) models were built to detect poultry stored beyond its recommended “use-by” date and partial least squares regression (PLSR) models were built to predict the storage day of samples. Model overfitting in the spectral PLSR model was prevented using a geostatistical approach to estimate the number of latent variables (LV). All models were built at the object level by using mean spectra and colour values per image. The KNN model built using spectral images (acc. = 93 %, sen. = 75 %, spec. = 100 %) was more suitable than the model built using RGB images (acc. = 80 %, sen. = 42 %, spec. = 96 %) for detecting poultry stored beyond its “use-by” date. The PLSR model built using spectral images (R2 = 0.78 RMSEC = 0.92, RMSEV = 1.11, RMSEP = 1.34 day) was more suitable than the model built using RGB images (R2 = 0.60, RMSEC = 1.66, RMSEV = 1.67, RMSEP = 1.92 day) for predicting storage day of poultry products. Partial least squares regression ; RGB color model ; Imaging spectroscopy ; Spectral imaging ; Overfitting ; Artificial intelligence ; Chemometrics ; Computer science ; Pattern recognition (psychology) ; Remote sensing ; Mathematics ; Environmental science ; Statistics ; Hyperspectral imaging ; Geography ; Machine learning Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Jing Su | Sunan Yuan | Nympha Rita Joseph
Source: Applied Mathematics and Nonlinear Sciences (article, 2021-12-15)
Field: Materials Science — Materials Chemistry

Mathematical simulation experiment based on optimisation of heat treatment process of aluminium alloy materials Abstract The paper establishes a related differential equation model about changes in financial interest rates. It uses information related to liquidity to feedback the law and stability of differential equations in interest rate changes. The article applies stochastic processes and partial differential equations to complex financial networks to confirm node yields in financial market networks. It confirms the existence of interest rate stickiness in Chinese financial markets. The advantage of this interest rate model is that when the external economic environment changes, the state of interest rates will also change accordingly. Interest rate ; Stochastic differential equation ; Market liquidity ; Process (computing) ; Differential equation ; Differential (mechanical device) ; Economics ; Financial market ; Node (physics) ; Econometrics ; Applied mathematics ; Mathematics ; Computer science ; Thermodynamics ; Macroeconomics ; Engineering ; Finance ; Mathematical analysis ; Physics Solidification and crystal growth phenomena ; Electric Power Systems and Control ; Metallurgical Processes and Thermodynamics
Authors: Popa Ramona Maria | Florinela Fetea | Carmen Socaciu
Source: Studia Universitatis Babeș-Bolyai Chemia (article, 2021-12-13)
Field: Chemistry — Analytical Chemistry

ATTENUATED TOTAL REFLECTANCE – FOURIER TRANSFORM INFRARED SPECTROSCOPY APPLIED FOR THE EVALUATION OF ESSENTIAL OILS’ PATTERN RECOGNITION AND THERMO-OXIDATIVE STABILITY: A COMPARATIVE STUDY The Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy was applied for the evaluation of specific patterns for six different essential oils obtained from aromatic plants (thyme, oregano, tea tree) or common spices (clove, cinnamon, juniper). The spectral fingerprints were recorded using a Shimadzu IR Prestige-21 spectrometer in the middle infrared region (3500-650 cm-1) before and after thermal oxidation in hot air. In parallel, the peroxide index, cis-trans isomerization and lipoperoxidation were evaluated to determine their oxidative stability. Each oil showed specific FTIR spectra, especially in the fingerprint region (1650-650 cm-1), in good agreement with our previous GC-MS analysis of the same samples. The spectral patterns in this region were also correlated with their oxidative stability, chemically determined. The spectral data were processed by multivariate analysis (Metaboanalyst 5.0 software) and the discriminatory analysis helped to identify each oil pattern. This study combined the capability of ATR-FTIR-MIR spectroscopy to realize a pattern recognition of essential oils as a rapid and non-destructive method, as well the oxidative modifications, easier than chemical routine tests. This study contributes to the control of quality, authenticity, and safety of essential oils and can be extended to other extracts, used as additives or ingredients in food or cosmetic products. Attenuated total reflection ; Fourier transform infrared spectroscopy ; Chemistry ; Chemometrics ; Infrared spectroscopy ; Spectroscopy ; Analytical Chemistry (journal) ; Chromatography ; Organic chemistry ; Chemical engineering Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies