jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Heidar Javdani Esfahani | Shahrokh Shahhosseini | Ahad Ghaemi
Source: Research Square (preprint, 2023-03-20)
Field: Chemistry — Inorganic Chemistry

Improved structure of Zr-BTC metal organic framework using NH 2 to enhance CO 2 adsorption performance Abstract Modified mesoporous NH 2 -Zr-BTC mixed ligand MOF nanocomposites were synthesized via the hydrothermal method as a novel adsorbent for CO 2 capture. The newly modified MOF-808 with NH 2 demonstrated a similar mesoporous morphology as MOF-808, whereas the specific surface area, pore volume, and average particle size, respectively, increased by 15%, 6%, and 46% compared to those of MOF-808. The characterization analyses exhibited the formation of more active groups on the adsorbent surface after modification. In addition, a laboratory adsorption setup was used to evaluate the effect of temperature, pressure, and NH 2 content on the CO 2 adsorption capacity in the range of 25-65 °C, 1-9 bar, and 0-20 wt%, respectively. An increase in pressure and a decrease in temperature enhanced the adsorption capacity. The highest equilibrium adsorption capacity of 369.11 mg/g was achieved at 25°C, 9 bar, and 20wt% NH 2 . By adding 20wt% NH 2 , the maximum adsorption capacity calculated by the Langmuir model increased by about 4% compared to that of pure MOF-808. Moreover, Ritchie second-order and Sips models were the best-fitted models to predict the kinetics and isotherm data of CO 2 adsorption capacity with the high correlation coefficient ( R 2 &gt; 0.99) and AARE% of less than 0.1. The DH° , DS° , and DG° values were -17.360 kJ/mol, -0.028 kJ/mol K, and -8.975 kJ/mol, respectively, demonstrating a spontaneous, exothermic, and physical adsorption process. Furthermore, the capacity of MH-20% sample decreased from 279.05 to 257.56 mg/g after 15 cycles, verifying excellent stability of the prepared mix-ligand MOF sorbent. Adsorption ; Mesoporous material ; Langmuir adsorption model ; Bar (unit) ; Chemistry ; Specific surface area ; BET theory ; Metal-organic framework ; Exothermic reaction ; Materials science ; Analytical Chemistry (journal) ; Physical chemistry ; Chromatography ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Carbon dioxide utilization in catalysis
Source: Materials International (article, 2023-03-10)
Field: Materials Science — Polymers and Plastics

Intelligent Wound Dressing Textile Fabric Using Various SMART Materials One area that gives textile materials more value is smart textiles. New technology, fibers, and textile materials have allowed this sector to develop. Developing smart or intelligent textiles involves collaboration with other branches, such as nanotechnology, materials science, design, electronics, and computer engineering. SMART textiles are intelligent textile structures or fabrics that have the capability to sense and interact with environmental conditions or stimuli, such as those from chemical, thermodynamic, mechanical, electric, magnetic, or other sources. In addition to its multi-functional scope, low energy, small size, and weight, the flexibility of forming and low cost provide various end uses in the medical, sports and fitness, military, fashion, automotive, aerospace, built environment, and energy industries. During the past decade, smart wound dressings have sprouted, and various smart wound dressings, including hydrogels, hydrocolloids, chitosan biopolymers, alginate, and biomaterials. Textile ; Wound dressing ; Materials science ; Computer science ; Polymer science ; Composite material Textile materials and evaluations
Authors: Lida Aeindartehran | Jonathan B. Lefton | Jewel Burleson | Daniel K. Unruh | Tomče Runčevski
Source: ChemRxiv (preprint, 2023-10-03)
Field: Chemistry — Physical and Theoretical Chemistry

Soluble Thiabendazolium Salts with Anthelminthic Properties Thiabendazole is an anthelmintic drug used to treat strongyloidiasis (threadworm), cutaneous and visceral larva migrans, trichinosis, and other parasites. The active pharmaceutical ingredient is typically administered orally as tablets that should be chewed before swallowing. Current formulations combine the active ingredient with excipients, including sodium saccharinate as a sweetener. Thiabendazole’s low aqueous solubility hinders fast dissolution and absorption through the mucous membranes. We sought to reformulate this medicine to improve both solubility and palatability. We utilized the possibility of protonation of the azole nitrogen atom and selected four different hydrogen donors: saccharin, fumaric, maleic, and oxalic acids. Solvothermal syn-thesis resulted in salts with each co-former, whereas neat and liquid-assisted grinding enabled the synthesis of additional formulations. Product formation was observed by powder X-ray diffraction. To better understand the structural basis of the proton transfer, we solved the crystal structures of the salts with saccharin, maleic acid, and oxalic acid using single-crystal X-ray diffraction. The structure of the salt with fumaric acid was solved by powder X-ray diffraction. We further characterized the salts with vibrational spectroscopic and thermoanalytical methods. We report a broad tunability of the aqueous solubility of thiabendazole by salt formation. Reformulation with maleic acid provided a 60-fold increase in solubility, while saccharin and oxalic acid gave a modest improvement. Fumaric acid resulted in a solid with only slightly higher solubility. Fur-thermore, saccharin is a sweetener, while the acids taste sour. Therefore, the salts formed also result in an in-trinsic improvement of palatability. These results can inform new strategies for oral and chewable tablet for-mulations for treating helminthic infections. Solubility ; Fumaric acid ; Chemistry ; Oxalic acid ; Maleic acid ; Saccharin ; Organic chemistry ; Dissolution ; Aqueous solution ; Salt (chemistry) ; Tartaric acid ; Aspartame ; Nuclear chemistry ; Citric acid ; Food science Crystallography and molecular interactions ; Thermal and Kinetic Analysis ; X-ray Diffraction in Crystallography
Authors: Ihor Pylypenko | Iryna Kovalchuk | N. N. Tsyba
Source: Eastern-European Journal of Enterprise Technologies (article, 2023-12-22)
Field: Chemistry — Inorganic Chemistry

Development of granular composites based on laponite and Zr/Fe-alginate for effective removal of uranium (VI) from sulfate solutions The object of research is granular composites based on zirconium-iron alginates and laponite. The task of research is to determine the influence of the Zr:Fe ratio on the structure of granular composites and efficiency of uranium (VI) removal from aqueous solutions. The influence of the zirconium and iron ratio on the parameters of the material's pore structure has been established, particularly on the change in the content of micropores within the matrix. The specific surface area of the materials ranges from 86 to 112 m²/g. The sorption properties of the composites regarding uranium (VI) have been investigated. The impact of the charge of surface groups and the form of uranium (VI) presence in sulfate solutions on their sorption characteristics has been demonstrated. The maximum adsorption capacity reaches 265.1 µmol/g at pH 6. It is shown that an elevated electrolyte content positively affects the efficiency of uranium (VI) removal in neutral and alkaline medium. It has been established that structural changes in the materials occur due to the intensive interaction of iron ions and alginate molecules, resulting in the formation of a dense gel-like structure. The mechanism of uranium (VI) removal is associated with the formation of surface complexes in the presence of electrolytes. The synthesized granulated composites exhibit improved removal efficiency of uranium (VI) under conditions of high mineralization of solutions, making them attractive for potential use as sorbents. The obtained results can be utilized in the development of effective methods for purifying water environments from uranium (VI) in high mineralization conditions, which is a relevant issue in the field of nuclear energy and the removal of radioactive substances from water systems Uranium ; Sorption ; Adsorption ; Zirconium ; Aqueous solution ; Electrolyte ; Materials science ; Chemical engineering ; Sulfate ; Porosity ; Composite material ; Chemistry ; Metallurgy ; Organic chemistry Radioactive element chemistry and processing ; Mining and Gasification Technologies ; Extraction and Separation Processes
Authors: Yongzhen Gong | Shengzhi Zhou | Guo Chen
Source: Applied Sciences (article, 2023-05-04)
Field: Materials Science — Materials Chemistry

Design and Research of Thermoelectric Generator Simulation System for Boiler Flue Gas Waste Heat One of the significant factors contributing to high energy consumption is the unutilized waste heat from flue gas in industrial boilers. Thermoelectric generator (TEG) technology can directly convert thermal energy into electrical energy, and has been gradually applied in the field of waste heat recovery due to its simple and reliable structure, environmental protection, and other advantages. In this paper, a thermoelectric generator simulation system of boiler flue gas waste heat is proposed. The experimental platform is designed by simulating the flue gas waste heat temperature condition of boiler, and the structure of cold end module and hot end module is optimized. During the experiment, the fixed temperature difference was set at 120 °C (hot end:150 °C~cold end: 30 °C). An analysis is conducted on the volt-ampere characteristics and output power of the TEG module. The output characteristics of the TEG system are analyzed under the conditions of variable load, constant load, different pump speed, different heat dissipation modes, and series and parallel connection method. The results show that the experimental platform can instantaneously and accurately test the output parameters of the TEG system, and ensure the intended design requirements. When the ratio of the load resistance to the internal resistance of the TEG module is approximately 1–1.15, the output power of the system reaches its maximum. In order to optimize the output power of the TEG system, a power prediction-based adaptive variable step size maximum power point tracking (MPPT) algorithm is introduced. Additionally, a corresponding mathematical model is formulated. Simulations demonstrate that the time of the improved algorithm to reach the stable maximum power point is 1.54 s faster than that of the traditional algorithm. The improved MPPT algorithm satisfies the criteria for speed and accuracy, diminishes superfluous energy waste, and enhances the overall system efficiency. The research results have certain guiding significance for the design and application of subsequent TEG system. Thermoelectric generator ; Boiler (water heating) ; Waste heat recovery unit ; Flue gas ; Waste heat ; Thermoelectric cooling ; Process engineering ; Thermoelectric effect ; Nuclear engineering ; Automotive engineering ; Heat recovery ventilation ; Mechanical engineering ; Environmental science ; Waste management ; Engineering ; Heat exchanger ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Innovative Energy Harvesting Technologies
Authors: Jordan C. Potts | Akhil Jain | David B. Amabilino | Lluïsa Pérez‐García | Frankie J. Rawson
Source: ChemRxiv (preprint, 2023-11-01)
Field: Chemistry — Electrochemistry

Electrochemical Analysis of Gold Nanoparticles Multifunctionalised with Cytochrome c and a Zinc Porphyrin Cytochrome c (Cyt c), known for its functional redox capabilities, plays a pivotal role in biological processes such as the electron transport chain and apoptosis. However, understanding how different conjugation strategies impact its structural and redox characteristics is limited. To fill this gap, we investigated the effects of conjugating Cyt c and a zinc(II) porphyrin (Zn Porph) to gold nanoparticles (AuNPs). We used circular dichroism (CD) spectroscopy to detect structural conformational changes in Cyt c upon conjugation and time-of-flight secondary ion mass spectrometry (TOF-SIMS) to identify protein orientation. Cyt c was predicted to have different orientations depending on the size of AuNPs and methods used to conjugate the protein, it was hypothesised that the orientation of Cyt c may influence the redox properties of the protein. The electrochemical properties of Cyt c were assessed using cyclic voltammetry (CV) and differential pulse voltammetry (DPV). We used DPV-based to determine the heterogeneous rate constant (k0). The results show a lower k0 for conjugated Cyt c than free Cyt c, likely due to structural changes in the protein. The spatial orientation of Cyt c had minimal influence on k0, while ligand density and AuNP size had an effect. The k0 value of Zn Porph did not decrease on conjugation. Despite these changes, Cyt c and Zn Porph maintained their electrochemical capabilities after conjugation. Cytochrome c ; Chemistry ; Porphyrin ; Differential pulse voltammetry ; Redox ; Cyclic voltammetry ; Circular dichroism ; Zinc ; Electrochemistry ; Conjugate ; Ligand (biochemistry) ; Conjugated system ; Crystallography ; Electron transport chain ; Colloidal gold ; Photochemistry ; Nanoparticle ; Inorganic chemistry ; Materials science ; Organic chemistry ; Physical chemistry ; Electrode ; Nanotechnology ; Biochemistry ; Polymer Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Pradeep Jain
Source: International Journal of Advanced Research in Science Communication and Technology (article, 2023-11-13)
Field: Chemistry — Spectroscopy

Role and Mechanisms of Amino Acids in Enzyme Catalysis In biological systems, enzymes promote and speed up chemical reactions that are vital to life, a process known as enzyme catalysis. The building blocks of proteins, amino acids, are essential for the catalysis of enzymes. This study intends to investigate the many roles that amino acids play in enzymatic processes as well as the unique ways via which they raise catalytic activity. An extensive examination of the relationships between different amino acid residues and substrates, coenzymes, and other enzyme constituents will be provided in this study. Additionally, the molecular processes via which amino acids support transition state stabilization, enzyme activity modulation, and enzyme specificity will be covered. The study will also discuss current developments in our knowledge of amino acids' function in enzyme catalysis and how they may be used to create new enzymatic systems Amino acid ; Enzyme ; Enzyme catalysis ; Catalysis ; Chemistry ; Biochemistry Mass Spectrometry Techniques and Applications ; Amino Acid Enzymes and Metabolism ; Molecular Sensors and Ion Detection
Authors: Yuan Liu | An T. Ta | Kyoung Chul Park | Shenyang Hu | Natalia B. Shustova | Simon R. Phillpot
Source: Microporous and Mesoporous Materials (article, 2023-11-02)
Field: Chemistry — Inorganic Chemistry

Binding of radionuclides and surrogate to 18-crown-6 ether by density functional theory Americium ; Crown ether ; Chemistry ; Density functional theory ; Curium ; Cerium ; Binding energy ; Lanthanide ; Ether ; Inorganic chemistry ; Computational chemistry ; Organic chemistry ; Ion ; Actinide Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Radiopharmaceutical Chemistry and Applications
Authors: Ayalew Temesgen Eticha | Meseret Amde | Yiheyis Bogale | Deribachew Bekana
Source: Chemistry Teacher International (article, 2023-05-15)
Field: Chemistry — Physical and Theoretical Chemistry

The effect of context-based close packing supported with the 3D-virtual model of crystals structure on students’ achievement and attitude Abstract The major intention of this work was to evaluate the effect of using context-based close packing supported with 3D-virtual model on the concept of crystals structure on students’ achievement and attitude. Accordingly, the study was conducted for two consecutive years and a total of 61 third-year undergraduate chemistry students have been participated. The nature of this study was quasi-experiment design and the sampled students were divided into intervention (24) and comparison (37) groups. The intervention group was treated with context-based close packing supported with the three dimensional virtual model (3D-virtual model), while the comparison group, covered the topic with the usual teaching-learning approach. The topic covered during the study period was crystals structure. At the end of the study, an identical post-test was given for both groups for comparative purposes. The result indicates that a significant difference was observed between the two groups (at p &lt; 0.05). The intervention group students were more benefited than the comparison group. Besides, the response of intervention group students to the questionnaires and semi structured interviews indicates that the approach was effective in enhancing students’ understanding of crystals structure concepts, and students have a positive attitude towards the approach. Context (archaeology) ; Mathematics education ; Intervention (counseling) ; Significant difference ; Psychology ; Mathematics ; Geography Various Chemistry Research Topics ; Innovative Teaching Methods ; Learning Styles and Cognitive Differences
Authors: Pavel Khramtsov | Maria Kropaneva | Dmitriy Kiselkov | Артем С. Минин | Л. Г. Чеканова | Mikhail Rayev
Source: ChemRxiv (preprint, 2023-10-17)
Field: Materials Science — Materials Chemistry

Synthesis of Prussian Blue nanoparticles in water/alcohol mixtures Prussian Blue, a blue coordination polymer, emerges as a promising candidate in the realm of biomedicine. Its nanoparticles, known as catalytic labels or nanozymes, exhibit remarkable peroxidase-like properties and serve as effective antioxidants. Unsurprisingly, the demand for synthesizing Prussian Blue nanoparticles with customizable sizes is on the rise. In this study, we unveil a novel approach to synthesizing Prussian Blue nanoparticles. In this work, the synthesis of Prussian Blue nanoparticles by reducing an equimolar mixture of FeCl3 and K3[Fe(CN)6] with hydrogen peroxide in different water-alcohol mixtures was demonstrated for the first time. Alcohols with a lower dielectric constant (propanol-1, isopropyl alcohol, and tert-butanol) contribute to an increase in nanoparticle size, particularly at mole fractions of 0.02-0.05 and beyond. Conversely, alcohols with a higher dielectric constant (ethanol, methanol, ethylene glycol, and propylene glycol, excluding glycerol) demonstrate the ability to decrease nanoparticle size at mole fractions of 0.2-0.26 and higher. Building upon these findings, we present a scalable and reproducible method for preparing small Prussian Blue nanoparticles, measuring 30-40 nm, with enhanced peroxidase-like activity using 79.2% ethylene glycol as a solvent. The proposed mechanism behind the effect of ethylene glycol involves the limitation of both growth and secondary aggregation of Prussian Blue nanoparticles. These synthesized nanoparticles prove their efficiency as catalytic labels in a model vertical flow immunoassay designed to detect antibodies against SARS-CoV-2. Prussian blue ; Ethylene glycol ; Nanoparticle ; Polyvinyl alcohol ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Materials science ; Nuclear chemistry ; Nanotechnology ; Organic chemistry ; Electrode ; Electrochemistry ; Physical chemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Hai Gu | Tohid Banki | Ali Soleymani
Source: Journal of New Materials for Electrochemical Systems (article, 2023-11-15)
Field: Materials Science — Materials Chemistry

Robust Frequency Control of Additive Manufacturing Based Microgrid Considering Delayed Fuel Cell Dynamics Nowadays, intelligent control methods play an important role in the advancement of technology and the human movement towards further evolution.The development of new frameworks for power generation and distribution systems by designing a microgrid structure with economic capabilities is one of these areas of progress.Therefore, this paper introduces a new practical method for controlling the frequency of provisional microgrid and is able to cover the following issues at the same time including: 1-It explains how to realize a microgrid with elements based on additive manufacturing technology; 2-It considers the nonlinear model of provisional microgrid which has a hybrid structure (AC and DC) in addition to renewable energy sources; 3-Introduces a method for microgrid frequency control under different operational conditions that performs based on the brain emotional learning; 4-Ensures the operation and applicability of the control method for the provisional microgrid through implementation of FPGA for the first time; 5-Confirms the robustness of the proposed method under severe load changes and generation from renewable sources.So, the effects of wind turbines and solar energy are considered in the simulation scenario and under the influence of various changes in load and system uncertainties, the robustness and efficiency of the proposed method are well demonstrated. Microgrid ; Dynamics (music) ; Fuel cells ; Frequency regulation ; Control (management) ; Automatic frequency control ; Computer science ; Control theory (sociology) ; Engineering ; Acoustics ; Physics ; Chemical engineering ; Artificial intelligence ; Telecommunications ; Electric power system ; Power (physics) ; Thermodynamics Catalytic Processes in Materials Science ; Supercapacitor Materials and Fabrication ; Advanced Manufacturing and Logistics Optimization
Authors: B. Sudarshan Acharya | Sajan D. George | Abdul Ajees Abdul Salam
Source: Journal of Biomedical Photonics & Engineering (article, 2023-09-04)
Field: Materials Science — Materials Chemistry

Laser-Induced Crystallization of Standard Proteins on Ultra-Hydrophobic Surface and Characterization Using Raman Spectroscopy Structural information helps to understand the function of the proteins and provides potential protein-ligand interactions of new drugs. X-ray crystallography is a powerful technique to determine the structure in three-dimensional geometry. However, obtaining high-quality single crystals remains an obstacle in macromolecular crystallography. Laser-induced crystallization is emerging as an alternative technique to circumvent this problem. In this study, we have prepared ultra-hydrophobic surfaces and used them for protein crystallization. Three model proteins, lysozyme, ferritin, and proteinase K, with distinct hydrophobicity, were used for this study. The protein droplet placed on three surfaces (non-siliconized, siliconized, and candle soot films) is exposed to a diode laser (785 nm, 75 mW). Ultra-hydrophobic candle soot surfaced coverslips rapidly yielded the crystals in conventional and laser-exposed droplets. Proteinase K nucleated faster than the lysozyme/ferritin on candle soot coated surface, compared to the regular coverslips suggesting that ultra-hydrophobic surfaces assisted laser-induced crystallization will play an essential role in protein crystallization. Crystallization ; Protein crystallization ; Lysozyme ; Materials science ; Crystallography ; Laser ; Raman spectroscopy ; Macromolecule ; Chemical engineering ; Chemistry ; Optics ; Organic chemistry ; Biochemistry Enzyme Structure and Function ; Mass Spectrometry Techniques and Applications ; nanoparticles nucleation surface interactions