jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Meghna Santoshi | Harsh Bansia | Muzammil Hussain | Abodh Kumar Jha | Valakunja Nagaraja
Source: Molecular Microbiology (article, 2024-04-26)
Field: Materials Science — Materials Chemistry

Identification of a 1‐acyl‐glycerol‐3‐phosphate acyltransferase from <i>Mycobacterium tuberculosis</i>, a key enzyme involved in triacylglycerol biosynthesis Latent tuberculosis, caused by dormant Mycobacterium tuberculosis (Mtb), poses a threat to global health through the incubation of undiagnosed infections within the community. Dormant Mtb, which is phenotypically tolerant to antibiotics, accumulates triacylglycerol (TAG) utilizing fatty acids obtained from macrophage lipid droplets. TAG is vital to mycobacteria, serving as a cell envelope component and energy reservoir during latency. TAG synthesis occurs by sequential acylation of glycerol-3-phosphate, wherein the second acylation step is catalyzed by acylglycerol-3-phosphate acyltransferase (AGPAT), resulting in the production of phosphatidic acid (PA), a precursor for the synthesis of TAG and various phospholipids. Here, we have characterized a putative acyltransferase of Mtb encoded by Rv3816c. We found that Rv3816c has all four characteristic motifs of AGPAT, exists as a membrane-bound enzyme, and functions as 1-acylglycerol-3-phosphate acyltransferase. The enzyme could transfer the acyl group to acylglycerol-3-phosphate (LPA) from monounsaturated fatty acyl-coenzyme A of chain length 16 or 18 to produce PA. Complementation of Escherichia coli PlsC mutant in vivo by Rv3816c confirmed that it functions as AGPAT. Its active site mutants, H43A and D48A, were incapable of transferring the acyl group to LPA in vitro and were not able to rescue the growth defect of E. coli PlsC mutant in vivo. Identifying Rv3816c as AGPAT and comparing its properties with other AGPAT homologs is not only a step toward understanding the TAG biosynthesis in mycobacteria but has the potential to explore it as a drug target. Acyltransferase ; Biology ; Biochemistry ; Biosynthesis ; Acyl carrier protein ; Enzyme ; Complementation ; Acylation ; Mutant ; Phosphatidic acid ; Fatty acid synthesis ; ATP synthase ; Escherichia coli ; Transferase ; Phospholipid ; Gene ; Membrane Enzyme Structure and Function ; Microbial Metabolic Engineering and Bioproduction ; Lipid metabolism and biosynthesis
Authors: Karolina Górnicka | Xin Gui | Juan R. Chamorro | Tyrel M. McQueen | R. J. Cava | Tomasz Klimczuk | Michał J. Winiarski
Source: Chemistry of Materials (article, 2024-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Superconductivity–Electron Count Relationship in Heusler Phases─the Case of LiPd<sub>2</sub>Si We report superconductivity in the full Heusler compound LiPd<sub>2</sub>Si (space group <i>Fm3̅m</i>, No. 225) at a critical temperature of <i>T</i><sub>c</sub> = 1.3 K and a normalized heat capacity jump at <i>T</i><sub>c</sub>, Δ<i>C</i>/γ<i>T</i><sub>c</sub> = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd<sub>2</sub>Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd<sub>2</sub>Si and LiPd<sub>2</sub>Ge share the Pd cubic cage motif that is found in most of the reported Heusler superconductors, they show distinctive features in the electronic structure. This is due to the fact that Li occupies the site which, in other compounds, is filled with an early transition metal or a rare-earth metal. Thus, while a simple valence electron count-property relationship is useful in predicting and tuning Heusler materials, inclusion of the symmetry of interacting frontier orbitals is also necessary for the best understanding. Superconductivity ; Condensed matter physics ; Atomic orbital ; Valence electron ; Pairing ; Density functional theory ; Electronic structure ; Materials science ; Valence (chemistry) ; Electron ; Heusler compound ; Metal ; Physics ; Quantum mechanics Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research
Authors: Mackenzie Ridley | Dominic J. Pinnisi | Elizabeth J. Opila
Source: Journal of the American Ceramic Society (article, 2024-03-28)
Field: Materials Science — Ceramics and Composites

Holistic comparison of environmental barrier coating material candidates through design of a figure of merit Abstract The first figure of merit for environmental barrier coating (EBC) materials was designed through a ranking system for material properties pertaining to established EBC failure modes in service. Seven past, present, and novel EBC candidate materials were used in the figure of merit design: SiO 2 , Ba 0.75 Sr 0.25 Al 2 Si 2 O 8 (BSAS), HfSiO 4 , Yb 2 Si 2 O 7 , Yb 2 SiO 5 , Yb 2 O 3 , and YbPO 4 . Utilizing compiled data from the literature, the presented figure of merit verified Yb 2 Si 2 O 7 as the state‐of‐the‐art candidate with optimal EBC properties and inferred that YbPO 4 should be considered as a potentially viable EBC material candidate. The figure of merit allows for a holistic comparison of EBC candidates and informs experimental and computational search efforts for next‐generation complex EBCs. Clear knowledge gaps found through this work include CaO–MgO–Al 2 O 3 –SiO 2 (CMAS)‐resistant coatings, EBC lifetimes before delamination, and oxidant diffusion rates in relevant EBC microstructures. It was shown that while some materials show promise for solving a single key failure mode for EBCs (i.e., CMAS reactivity), a community‐wide goal should be placed on materials development to achieve acceptable resistance against all major failure modes, which are interconnected. Novel compositionally complex EBC materials, in addition to layered EBC architectures, show promise for the optimization of material properties for long‐lifetime EBCs in combustion environments. Figure of merit ; Coating ; Materials science ; Microstructure ; Nanotechnology ; Composite material ; Optoelectronics Advanced ceramic materials synthesis ; Nuclear materials and radiation effects ; High-Temperature Coating Behaviors
Authors: Xiaorong Sun | Yiran Hu | Cuiling Liu | Shanzhe Zhang | Sining Yan | Xuecong Liu | Kun Zhao
Source: Foods (article, 2024-05-06)
Field: Chemistry — Analytical Chemistry

Characterizing Edible Oils by Oblique-Incidence Reflectivity Difference Combined with Machine Learning Algorithms Due to the significant price differences among different types of edible oils, expensive oils like olive oil are often blended with cheaper edible oils. This practice of adulteration in edible oils, aimed at increasing profits for producers, poses a major concern for consumers. Furthermore, adulteration in edible oils can lead to various health issues impacting consumer well-being. In order to meet the requirements of fast, non-destructive, universal, accurate, and reliable quality testing for edible oil, the oblique-incidence reflectivity difference (OIRD) method combined with machine learning algorithms was introduced to detect a variety of edible oils. The prediction accuracy of Gradient Boosting, K-Nearest Neighbor, and Random Forest models all exceeded 95%. Moreover, the contribution rates of the OIRD signal, DC signal, and fundamental frequency signal to the classification results were 45.7%, 34.1%, and 20.2%, respectively. In a quality evaluation experiment on olive oil, the feature importance scores of three signals reached 63.4%, 18.9%, and 17.6%. The results suggested that the feature importance score of the OIRD signal was significantly higher than that of the DC and fundamental frequency signals. The experimental results indicate that the OIRD method can serve as a powerful tool for detecting edible oils. Edible oil ; Reflectivity ; Olive oil ; Boosting (machine learning) ; Random forest ; Quality (philosophy) ; Gradient boosting ; Feature (linguistics) ; Mathematics ; Artificial intelligence ; Machine learning ; Computer science ; Pattern recognition (psychology) ; Food science ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Jocelyn Chen | Audrey Chen | Yixuan Yang | William E. Acree
Source: Liquids (article, 2024-09-16)
Field: Chemistry — Spectroscopy

Effect of Intramolecular Hydrogen Bond Formation on the Abraham Model Solute Descriptors for Oxybenzone Solute descriptors derived from experimental solubility data for oxybenzone dissolved in 21 different organic solvents indicate that the hydrogen atom on the hydroxyl functional group forms an intramolecular hydrogen bond with the lone electron pair on the oxygen atom of the neighboring &gt;C=O functional group. Group contribution methods developed for estimating the Abraham model solute descriptors from the molecule’s Canonical SMILES code significantly over-estimate the Abraham model’s hydrogen bond acidity solute descriptor of oxybenzone. An informed user-modified Canonical SMILES code is proposed to identify which hydrogen atoms are involved in intramolecular H-bond formation. The identified hydrogen atom(s) can be used to define a new functional/fragment group and numerical group contribution value. Intramolecular force ; Hydrogen bond ; Chemistry ; Photochemistry ; Computational chemistry ; Stereochemistry ; Organic chemistry ; Molecule Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Computational Drug Discovery Methods
Authors: Sherif S. Z. Hindi
Source: Polymers (article, 2024-08-27)
Field: Materials Science — Biomaterials

Wastepaper-Based Cuprammonium Rayon Regenerated Using Novel Gaseous–Ammoniation Injection Process Rayon is an extremely valuable cellulosic fiber in the global textile industry. Since cuprammonium rayon is more eco-friendly than other types of rayon fabrics, it was synthesized by regenerating α-cellulose isolated from wastepaper using a novel gaseous-ammoniation injection (GAI) process. This was achieved by preparing tetra-ammine copper hydroxide (cuoxam solution) via reacting copper sulfate and sodium hydroxide to produce copper hydroxide that was, finally, ammoniated by injecting the gas directly to the reaction vessel instead of using ammonium hydroxide applied by prior art. After that, the air-dried cellulose was chemically generated by dissolving it in a freshly prepared cuoxam solution and, subsequently, was regenerated by extruding it within a hardening bath constituted mainly from citric acid, producing the cuprammonium rayon (c. rayon). The properties of the fibrous, structural (XRD and mechanical), physical, and chemical features were investigated. It was found that the rayon was produced in a high yield (90.3%) with accepted properties. The fibrous properties of the rayon staple length, linear density, and fiber diameter were found to be 44 mm, 235 Tex, and 19.4 µm, respectively. In addition, the mechanical properties determined, namely tensile strength, elongation at break, modulus of elasticity, and breaking tenacity, were found to be 218.3 MPa, 14.3 GPa, 16.1%, and 27.53 cN/Tex, respectively. Based on this finding, and upon injecting the ammonia gas through the α-cellulose saturated and immersed in the Cu (OH)<sub>2</sub> to complete producing the cuoxam solvent, we find that theuse of an injection rate of 120 mL/minute to obtain the highest fibers' tensile strength for the final product of the c. rayon is preferable. Utilization of higher rates will consume more amounts of the ammonia gas without gaining noticeable enhancement in the c. rayon's mechanical quality. Accordingly, the GAI invention rendered the c. rayon favorable for use in making sustainable semisynthetic floss for either insulation purposes or spun threads for woven and nonwoven textile clothing. Polymer science ; Pulp and paper industry ; Process (computing) ; Chemical engineering ; Chemistry ; Materials science ; Engineering ; Computer science Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Mesoporous Materials and Catalysis
Authors: M. D. Faruruwa | H. I. Adamu | M. M. Adeyemi | Wasiu B. Tomori
Source: Journal of applied science and environmental management (article, 2024-03-27)
Field: Chemistry — Organic Chemistry

Green synthesis of iron (III) oxide (Fe3O4) Nanoparticles Using Citrus sinensis Peel Extract for the Removal of Ciprofloxacin in Water Ciprofloxacin is a widely used antibiotic that can contaminate water sources and pose environmental and health risks. Therefore, the objective of this paper is to explore the green synthesis of iron (III) oxide nanoparticles using Citrus sinensis peel extract for the removal of ciprofloxacin in water using standard techniques. The adsorption of ciprofloxacin on the nanoparticles was investigated under different conditions, such as pH, initial concentration of adsorbate, contact time, and different adsorbent doses. The adsorption data were fitted to different isotherm and kinetic models to understand the adsorption mechanism and parameters. The results of characterization revealed the particles to be of nanocrystalline structure with a cubic crystal shape, negative surface charge, and a high thermal stability with elemental composition primarily of Fe and O; it has z- average of 42.60, with Fe-O bond at 693.30cm-1 and UV-Visible absorbance at 221nm. The maximum adsorption capacity with ciprofloxacin was 29.21 mg/g (97.45%) at pH of 7 and room temperature of 25 °C. The results of the adsorption data indicated that the adsorption followed the Langmuir isotherm model and the pseudo-second-order kinetic model, suggesting a monolayer adsorption on a homogeneous surface with a finite number of identical sites. The synthesized nanoparticles showed a high efficiency and selectivity for the removal of ciprofloxacin from water, demonstrating it potential as an eco-friendly and low-cost adsorbent for water purification. Citrus × sinensis ; Iron oxide nanoparticles ; Nanoparticle ; Ciprofloxacin ; Chemistry ; Iron oxide ; Orange (colour) ; Traditional medicine ; Nuclear chemistry ; Food science ; Nanotechnology ; Materials science ; Organic chemistry ; Antibiotics ; Biochemistry ; Medicine Nanomaterials for catalytic reactions
Authors: Mehdi Barati | ‪Heidar Raissi | Afsaneh Ghahari
Source: npj Clean Water (article, 2024-11-28)
Field: Chemistry — Inorganic Chemistry

Selectivity and morphological engineering of a unique gallium−organic framework for antibiotics exclusion in water Antibiotic pollutants from pharmaceutical waste pose a severe threat to ecosystems. This study explores the use of gallium-metal organic frameworks (Ga-MOFs) and imide-functionalized MOFs (F-MOFs) for antibiotic removal through adsorption. Using molecular dynamics simulations, we evaluated the adsorption of amikacin (AMC), kanamycin (KMC), and tobramycin (TMC) on MOF and F-MOF surfaces. The simulation results suggest that these adsorbents could be effective in adsorbing a significant portion of these antibiotics. π-π stacking interactions contributed to strong binding between antibiotics and substrates. Additionally, metadynamics simulations revealed free energy minima of –254.29 KJ/mol for KMC/MOFs and –187.62 KJ/mol for KMC/F-MOFs, confirming complex stability. This theoretical approach highlights the potential of Ga-MOF-based materials in mitigating antibiotic pollution’s environmental and health impacts. Selectivity ; Gallium ; Antibiotics ; Nanotechnology ; Biochemical engineering ; Chemistry ; Biology ; Microbiology ; Materials science ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Covalent Organic Framework Applications
Authors: Pengfei Yu | Bicai Pan
Source: Communications Physics (article, 2024-01-11)
Field: Materials Science — Materials Chemistry

Effect of vacancy defects on thermal transport properties of tungsten nitride compounds on divertor surface in ITER Abstract In tokamak, tungsten nitrides (WN x ) layers that form on the divertor surface are byproducts of the nitrogen seeding system. The impact of their thermal transport properties is an important issue as they will be subjected to continuous high heat flow during operation. Leveraging density functional theory calculations along with the Kubo-Greenwood method, we investigate how vacancy defects influence the electrical conductivity and thermal conductivity of h-W 2 N 1 , β-W 1 N 1 , and h-W 2 N 3 compounds, respectively. Our findings suggest that both nitrogen vacancy and tungsten vacancy defects can suppress the electrical and thermal conductivities of β-W 1 N 1 to some extent. The electrical and thermal conductivity of h-W 2 N 1 compound decrease in the presence of W vacancy but are insensitive to N vacancy. Conversely, for h-W 2 N 3 , both types of vacancy defects can enhance its electrical and thermal conductivities. Furthermore, we reveal that the fluctuation in the electrical conductivity of the three WN x compounds correlates with the changes in the mean free path of electrons and the density of states at the Fermi energy level induced by the vacancies in each system. The insights gleaned from our findings are beneficial for assessing and comprehending the thermal conductivity performance of WN x layers on the divertor surface. Divertor ; Vacancy defect ; Tungsten ; Thermal conductivity ; Materials science ; Nitride ; Thermoelectric effect ; Condensed matter physics ; Electrical resistivity and conductivity ; Thermal ; Tokamak ; Thermodynamics ; Plasma ; Nanotechnology ; Metallurgy ; Composite material ; Nuclear physics ; Physics Fusion materials and technologies ; Nuclear Materials and Properties ; Metal and Thin Film Mechanics
Authors: Nam P. Nguyen | Thomas W. Watts | Benjamin Link | Kristen S. Williams | Yuval R. Sanders | Samuel J. Elman | Mária Kieferová | Michael J. Bremner | Kaitlyn J. Morrell | Justin Elenewski | Eric B. Isaacs | Samuel Johnson | Luke Mathieson | Kevin M. Obenland | Matthew Otten | Rashmi Sundareswara | Adam Holmes
Source: arXiv (Cornell University) (preprint, 2024-06-26)
Field: Materials Science — Surfaces, Coatings and Films

Quantum computing for corrosion-resistant materials and anti-corrosive coatings design Corrosion is a pervasive issue that impacts the structural integrity and performance of materials across various industries, imposing a significant economic impact globally. In fields like aerospace and defense, developing corrosion-resistant materials is critical, but progress is often hindered by the complexities of material-environment interactions. While computational methods have advanced in designing corrosion inhibitors and corrosion-resistant materials, they fall short in understanding the fundamental corrosion mechanisms due to the highly correlated nature of the systems involved. This paper explores the potential of leveraging quantum computing to accelerate the design of corrosion inhibitors and corrosion-resistant materials, with a particular focus on magnesium and niobium alloys. We investigate the quantum computing resources required for high-fidelity electronic ground-state energy estimation (GSEE), which will be used in our hybrid classical-quantum workflow. Representative computational models for magnesium and niobium alloys show that 2292 to 38598 logical qubits and $(1.04$ to $1962) \times 10^{13}$ T-gates are required for simulating the ground-state energy of these systems under the first quantization encoding using plane waves basis. Corrosion ; Materials science ; Anti-corrosion ; Metallurgy Electron and X-Ray Spectroscopy Techniques
Authors: Xuyan Zong | Xianjiang Zhou | Xinyue Cao | Shun Gao | Dongyang Zhang | Haoran Zhang | Ran Qiu | Yi Wang | Jianhang Wu | Li Li
Source: Food Chemistry X (article, 2024-07-18)
Field: Chemistry — Analytical Chemistry

Quantitative modelling of Plato and total flavonoids in Qingke wort at mashing and boiling stages based on FT-IR combined with deep learning and chemometrics Craft beer brewers need to learn process control strategies from traditional industrial production to ensure the consistent quality of the finished product. In this study, FT-IR combined with deep learning was used for the first time to model and analyze the Plato degree and total flavonoid content of Qingke beer during the mashing and boiling stages and to compare the effectiveness with traditional chemometrics methods. Two deep learning neural networks were designed, the effect of variable input methods on the effectiveness of the models was discussed. The experimental results showed that the CARS-LSTM model had the best predictive performance, not only as the best quantitative model for Plato in the mashing (R<sup>2</sup>p = 0.9368) and boiling (R<sup>2</sup>p = 0.9398) phases but also as the best model for TFC in the boiling phase (R<sup>2</sup>p = 0.9154). This study demonstrates the great potential of deep learning and provides a new approach to quality control analysis in beer brewing. Mashing ; Chemometrics ; Artificial neural network ; Computer science ; Boiling ; Artificial intelligence ; Partial least squares regression ; Product (mathematics) ; Chemistry ; Machine learning ; Mathematics ; Food science ; Organic chemistry Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Fermentation and Sensory Analysis
Authors: George A. Hodgin | Michael J. Burns | Benjamin J. Deadman | C. S. Roberts | King Kuok Hii | Bao N. Nguyen
Source: Organic Process Research & Development (article, 2024-09-18)
Field: Chemistry — Organic Chemistry

Reactivities of <i>N</i>-Nitrosamines against Common Reagents and Reaction Conditions The knowledge of the reactivity of <i>N</i>-nitrosamines (NSAs) with common organic reagents in synthesis is essential in determining their presence in pharmaceutical products, if formed and retained during synthesis. In this study, we carried out a comprehensive survey of the Reaxys database for all reactions in which the NSA functional group is consumed. Very different reactivities for different classes of NSAs, e.g., <i>N</i>,<i>N</i>-dialkylnitrosamines and <i>N</i>,<i>N</i>-diphenylnitrosamine, were identified, suggesting substrates which should be included in any future reactivity screening. A classification of NSAs based on their reactivities, and corresponding reagents and transformations, was drawn up based on the data. Furthermore, the survey identified missing areas in the reported reactivities of NSAs with different reagents. This led to an experimental reactivity screening of 8 commercial NSAs with common synthetic reagents in the Mirabilis tool for purge assessment. The results showed Na<sub>2</sub>S<sub>2</sub>O<sub>4</sub> in 1 M aqueous NaOH at 50 °C to be highly effective at destroying NSAs without damaging other organic compounds. Reagent ; Chemistry ; Organic chemistry ; Combinatorial chemistry ; Medicinal chemistry Chemical Reaction Mechanisms ; Chemical Reactions and Isotopes ; Chemical Synthesis and Reactions