jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Beriber Assia | Tarek Berrama | Sailma Dadou | Chemseddine Zekkaoui | Karanjeet | Kaur | Baljinder | Varinder | Huan | Liu | Chao | Xueling Xu | Yiming Wei | Dingxing Ren | Cuige Tang | Rongli Zhang | Fang Zhang | Chaofei Li | Huo | Yanrui | Gege Hou | Junhui Huang | Qipeng Li | Shirong Yang | Jinjun Huang | Cai | H Lima | Y Asencios | Cai-Yun. Tan | Gan | Xiao-Qiao Li | Lu | Zu-Liang. Chen | S Patil | S Renukdas | N Patel | S Muhammad Salman | Md | Md Nasir Uddin | Sreejon Tariquislam | Das | P Wang | M Cao | C Wang | Y Ao | J Hou | J Qian
Source:  (article, 2022-11-23)
Field: Chemistry — Analytical Chemistry

Removal of an Anionic Dye from Aqueous Solution by A Chemically Treated Vegetable Biomass: Batch and Dynamic Study The purpose of this study is to investigate the capacity of a biosorbent (bamboo stalks), treated chemically, to uptake a dyestuff (cibacron green (RG12)) from aqueous solution in batch and dynamic modes. A series of batch experiments were performed in order to identify the appropriate adsorption isotherm. Kinetic study showed that the pseudo-second order model represents well the biosorption phenomenon. Both Langmuir and Freundlich equilibrium isotherms were analyzed according to the experiment data and related parameters were estimated. For dynamic study, a fixed bed in column was used. The breakthrough curves were plotted by varying initial concentration of pollutant (RG12) and flow rate of the aqueous solution. The experimental breakthrough curves were modeled by the Thomas model and the Yoon-Nelson model, the results obtained show that the two models fit the experimental data well with correlation coefficients R 2 ranging from 0.97 to 0.98. Aqueous solution ; Biomass (ecology) ; Chemistry ; Chemical engineering ; Pulp and paper industry ; Organic chemistry ; Agronomy ; Engineering ; Biology Dye analysis and toxicity
Authors: Francisco Vega Reyes | Álvaro Rodríguez‐Rivas | J. F. González-Saavedra | Miguel Ángel López-Castaño
Source: Entropy (article, 2022-11-18)
Field: Materials Science — Materials Chemistry

Diffusion and Velocity Correlations of the Phase Transitions in a System of Macroscopic Rolling Spheres We study an air-fluidized granular monolayer composed of plastic spheres which roll on a metallic grid. The air current is adjusted so that the spheres never lose contact with the grid and so that the dynamics may be regarded as pseudo two dimensional (or two dimensional, if the effects of the sphere rolling are not taken into account). We find two surprising continuous transitions, both of them displaying two coexisting phases. Moreover, in all the cases, we found the coexisting phases display a strong energy non-equipartition. In the first transition, at a weak fluidization, a glass phase coexists with a disordered fluid-like phase. In the second transition, a hexagonal crystal coexists with the fluid phase. We analyze, for these two-phase systems, the specific diffusive properties of each phase, as well as the velocity correlations. Surprisingly, we find a glass phase at a very low packing fraction and for a wide range of granular temperatures. Both phases are also characterized by strong anticorrelated velocities upon a collision. Thus, the dynamics observed for this quasi two-dimensional system unveil phase transitions with peculiar properties, very different from the predicted behavior in well-know theories for their equilibrium counterparts. SPHERES ; Statistical physics ; Diffusion ; Phase transition ; Classical mechanics ; Physics ; Phase (matter) ; Condensed matter physics ; Thermodynamics ; Quantum mechanics Material Dynamics and Properties ; Granular flow and fluidized beds ; Advanced Mathematical Modeling in Engineering
Authors: Dávid Horváth | J. A. King | Robert O. Hoover | Steve A. Warmann | Ken Marsden | Dalsung Yoon | Steven D. Herrmann
Source: Journal of the Nuclear Fuel Cycle and Waste Technology(JNFCWT) (article, 2022-12-30)
Field: Materials Science — Materials Chemistry

Experimental Observations for Anode Optimization of Oxide Reduction Equipment The electrochemical behavior of several components has been investigated during the electrolysis of nickel oxide in LiCl-Li<sub>2</sub>O salt mixture at 650°C. The focus of this work is to improve anode design and shroud to increase current densities. The tested components were ceramic anode shroud porosity, porosity size, anode geometry, anode material, and metallic porous anode shroud. The goal of these experiments was to optimize and improve the reduction process. The highest contributors to higher current densities were anode shroud porosity and anode geometry. Reduction (mathematics) ; Anode ; Oxide ; Chemistry ; Environmental science ; Mathematics ; Organic chemistry ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Molten salt chemistry and electrochemical processes
Authors: Xinyi Zhao | Tao Gu | Haiyang Zhang | Zeyu Wang | Hassaan Ahmad Butt | Yucheng Lei
Source: Frontiers in Chemistry (article, 2022-08-11)
Field: Materials Science — Biomaterials

The relationship between ignition and oxidation of molten magnesium alloys during the cooling process Ignition of magnesium alloys during casting processes limits their processability and applications. For identifying the ignition mechanism of magnesium alloys during solidification, a Mg-Al-Zn alloy was solidified with different cooling rates and pouring temperatures. The oxide scale morphologies and thicknesses were identified by SEM and energy dispersive spectrometer. Based on the experimental results, the oxidation kinetics and heat released were calculated and the relationship between oxidation and ignition was discussed in detail. The calculation results indicate that oxide rupture directly induces combustion of the melt. The rupture route of the oxide scale was determined to be buckling cracks according to the experimental and calculation results. Based on the buckling mechanism of the oxide scale, the ignition criterion during solidification was correlated to the pouring temperature, cooling rate and casting modulus. This work reveals the underlying relationship between ignition and casting process parameters, and it helps to develop new technology for inhibiting ignition of molten magnesium alloys. Ignition system ; Materials science ; Magnesium ; Oxide ; Casting ; Metallurgy ; Autoignition temperature ; Combustion ; Magnesium alloy ; Alloy ; Thermodynamics ; Chemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Magnesium Oxide Properties and Applications
Authors: Rainer W. Alexandrowicz | Bartosz Gula
Source: Behavior Research Methods (article, 2022-03-22)
Field: Chemistry — Electrochemistry

Problems when fixing the response bias parameter z in drift diffusion analysis In a simulation study, Stafford et al. (Behavior Research Methods, 52, 2142-2155, 2020) explored the effect of sample size on detecting group differences in ability in the presence of speed-accuracy trade-offs using the Drift Diffusion Model (DDM) and introduced an online tool to perform a power analysis. They found that the DDM approach was superior to analyzing the observed response times and response accuracies alone. In their simulation, they applied the EZ method to estimate the model parameters. In this article, we demonstrate that the EZ method, which cannot estimate the response bias parameter of the DDM, causes severe estimation bias for all parameters if the true response bias is not 0.5. Moreover, the bias patterns differ between EZ and the equivalent maximum likelihood estimation with z fixed at 0.5. This should be taken into consideration when using the otherwise excellent power analysis tool for experimental designs, in which z≠ 0.5 cannot be ruled out or even stipulate it. Statistics ; Diffusion ; Sample size determination ; Maximum likelihood ; Computer science ; Power (physics) ; Sample (material) ; Response time ; Mathematics ; Algorithm ; Statistical physics ; Physics ; Thermodynamics Electrochemical Analysis and Applications
Authors: Donguk Kim | Chanuk Yang | Yun Daniel Park
Source: Sensors (article, 2022-10-21)
Field: Materials Science — Materials Chemistry

Towards More Accurate Determination of the Thermoelectric Properties of Bi2Se3 Epifilms by Suspension via Nanomachining Techniques We report on the characterization of the thermoelectric properties of Bi2Se3 epifilms. MBE-grown Bi2Se3 films on GaAs (111) A are nanomachined with integrated Pt elements serving as local joule heaters, thermometers, and voltage probes. We suspended a 4 µm × 120 µm Bi2Se3 by nanomachining techniques. Specifically, we selectively etched GaAs buffer/substrate layers by citric acid solution followed by a critical point drying method. We found that the self-heating 3ω method is an appropriate technique for the accurate measurement of the thermal conductivity of suspended Bi2Se3. The measured thermoelectric properties of 200 nm thick Bi2Se3 at room temperature were κ=1.95 W/m K, S=−102.8 μV/K, σ = 75,581 S/m and the figure of merit was ZT=0.12. The study introduces a method to measure thermal conductivity accurately by suspending thin films. Thermoelectric effect ; Thermal conductivity ; Materials science ; Suspension (topology) ; Substrate (aquarium) ; Joule heating ; Thermoelectric materials ; Figure of merit ; Electrical resistivity and conductivity ; Citric acid ; Thermal conductivity measurement ; Optoelectronics ; Nanotechnology ; Analytical Chemistry (journal) ; Composite material ; Electrical engineering ; Chemistry ; Chromatography ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Topological Materials and Phenomena
Authors: O. Olaye | O.A. Ojo
Source: MATERIALS TRANSACTIONS (article, 2022-08-24)
Field: Materials Science — General Materials Science

Analysis of Concentration Dependence of Interdiffusion Coefficient under the Condition of a Time-Varying Surface Concentration The newly reported forward simulation method is used to extract concentration-dependent interdiffusion coefficient (D=F(C)) from experimental concentration profiles obtained under constant and time-varying surface concentration conditions, which is impossible by the standard analytical methods. Also, theoretical D=F(C) under constant and time-varying surface concentration conditions are computed in systems with diffusion-induced stress generation and relaxation. The experimental and theoretical results show that the long-held general assumption that D=F(C) is the same for constant surface concentration and time-varying surface concentration is not valid, and such assumption can cause model prediction errors in cases where a surface concentration changes with time. These include the use of D=F(C) computed by the standard analytical techniques, such as the Boltzmann-Matano, Sauer-Freise, Hall, and Wagner methods, for predicting diffusion during homogenization processes. Materials science ; Surface (topology) ; Composite material ; Analytical Chemistry (journal) ; Thermodynamics ; Environmental chemistry ; Mathematics ; Geometry ; Chemistry Material Properties and Applications ; Environmental and Industrial Safety ; Heat Transfer and Mathematical Modeling
Authors: Daichi Akahoshi | Kazuto Kawakami | Tomohiko Omura | Hideaki Sawada | Kazumasa Tsutsui | Koji Moriguchi
Source: ISIJ International (article, 2022-04-15)
Field: Materials Science — Metals and Alloys

Micro- and Macroscopic Numerical Analyses on Effect of Repulsive Exclusion Zones on Interstitial Particle Diffusivity in Bcc Lattice Based on Diffusion Path Network Model The effects of hydrogen repelling substitutional atoms towards interstitial hydrogen diffusivity is one of the important information for understanding the hydrogen embrittlement phenomena in steel. We present a comparative numerical study on the effect of repulsive exclusion zones on interstitial particle diffusivity in bcc lattice based on the diffusion path network (DPN) model using two computational methods of the macroscopic Fick’s law and the microscopic random walk Monte-Carlo (RWMC) approaches. Since the diffusion phenomena using the atomistic DPN model can be analogized with the macroscopic diffusion phenomena in a porous medium, we have attempted to extend the physical picture of such transport to the Fick’s law constructed with the compositions weighted by the hopping motion probabilities. In order to identify the specific individuality of diffusing particles such as hydrogens in steel within the model, it is necessary to quantitatively derive the hopping probabilities consisting of vibration frequencies and activation barriers along the diffusion pathway. In this study, we have therefore investigated the rationality and the performance of the proposed model based on the Fick’s law by analyzing the “ratio” of the time-independent diffusion coefficients induced by the difference in network topology by comparing both micro- and macroscopic simulations. From some numerical experiments, we have found that the effective diffusivity considering the porosity and the tortuosity in a porous medium can be evaluated with both methods. We have also discussed the advantages and disadvantages of both micro- and macroscopic methods, especially when analyzing the diffusion phenomena of hydrogen atoms in steel. Thermal diffusivity ; Tortuosity ; Diffusion ; Anomalous diffusion ; Statistical physics ; Materials science ; Lattice diffusion coefficient ; Random walk ; Monte Carlo method ; Lattice (music) ; Hydrogen embrittlement ; Porosity ; Hydrogen ; Thermodynamics ; Condensed matter physics ; Effective diffusion coefficient ; Chemistry ; Physics ; Mathematics ; Composite material ; Computer science Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Nuclear Materials and Properties
Authors: Lukman K. Akinola | Adamu Uzairu | Gideon Adamu Shallangwa | Stephen Eyije Abechi
Source: Research Square (preprint, 2022-05-23)
Field: Chemistry — Organic Chemistry

Quantitative structure-activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists Constitutive androstane receptor ; Androstane ; Chemistry ; Quantitative structure–activity relationship ; Stereochemistry ; Nuclear receptor ; Biochemistry ; Gene Free Radicals and Antioxidants ; Eicosanoids and Hypertension Pharmacology ; Estrogen and related hormone effects
Authors: Costas Panayiotou | Hadil Abu Khalifeh | Ioannis Zuburtikudis
Source: Research Square (preprint, 2022-09-01)
Field: Chemistry — Organic Chemistry

Linear free-energy relationships (LFER) and solvation thermodynamics: The case of water and aqueous systems Abstract The Abraham solvation parameter model, known alternatively as the Linear Solvation Energy Relationships (LSER) model, is critically examined for its capacity to predict the hydration free energy for a variety of solutes. The very linearity of the LSER approach is reconsidered as regards the hydrogen-bonding contribution to solvation free energy. This is done by combining the equation-of-state solvation thermodynamics with the statistical thermodynamics of hydrogen bonding. Thus, this hydrogen-bonding contribution is placed on a firm thermodynamic basis and the predictive calculations are now possible with known acidity and basicity, A and B, molecular descriptors. Additional LFER coefficients are no longer needed for the calculations. The methodology for the derivation of the new linear equations for the hydrogen-bonding contribution to solvation free energy is presented along with examples of calculations. The implication for the exchange of information on intermolecular interactions between diverse Quantitative Structure–Property Relationships (QSPR) and other approaches is discussed. The proposed changes and descriptor adjustments augments the LSER capacity for solvent screening and use in numerous applications in the broader chemical, biochemical and environmental sector. A critical discussion of perspectives and the challenging issues is also presented. Solvation ; Taft equation ; Chemistry ; Thermodynamics ; Hydrogen bond ; Intermolecular force ; Free-energy relationship ; Computational chemistry ; Molecule ; Organic chemistry ; Physics Free Radicals and Antioxidants ; Spectroscopy and Quantum Chemical Studies ; Chemical and Physical Properties in Aqueous Solutions
Authors: Ranjith P. Karuvalam | Angel Ignatious | C. Yohannan Panicker | B. Sureshkumar | Stevan Armaković | Sanja J. Armaković | C. Van Alsenoy | P.L. Anto
Source: ChemRxiv (preprint, 2022-02-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid. By FT-IR, FT-Raman and DFT computations spectral characterization of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid was performed. Computational calculations were done using B3LYP/6-31G(d’) basis set. Vibrational assignments of wavenumbers were performed on the basis of potential energy distribution. Donor acceptor interactions were evaluated using NBO analysis. To foresee the important reactive sites of the title compound we combined DFT calculations and molecular dynamics (MD) and visualized the ALIE and Fukui functions. Sensitive nature of the compound towards autoxidation and degradation in the presence of water was investigated by the calculation of BDE and RDF. By molecular docking the compound forms a stable complex with ubiquinol-cytochrome–c reductase inhibitor. Chemistry ; Quinoline ; Basis set ; Natural bond orbital ; Computational chemistry ; Molecular dynamics ; Carboxylic acid ; Docking (animal) ; Stereochemistry ; Density functional theory ; Organic chemistry Nonlinear Optical Materials Research ; Metal complexes synthesis and properties ; Synthesis and biological activity
Authors: Abhinandan A. Alman | Vishal Soni | Suresh G. Killedar
Source: International Journal of Health Sciences (article, 2022-06-11)
Field: Chemistry — Organic Chemistry

Molecular docking, synthesis and biological evaluation of some Imidazo-thiadiazole based Chalcone derivatives as potent triple mutant T790M/C797S EGFR inhibitors In present study, we have designed and developed some imidazo-thiadiazole based chalcone derivatives as potential EGFR inhibitors. The designed derivative were screened through molecular docking studies and subjected for synthesis followed by in vitro anticancer activity. Most interestingly many molecules had formed one Pi-donor hydrogen bond (Pi-sulfur) or conventional hydrogen bond with Cys797 which is mutated amino acid residue for the second generation EGFR inhibitors. Many molecules had formed Pi-sulfur bond with Met790 which is mutated amino acid residue and developed resistance to the third generation EGFR inhibitors. All the interaction results presented here suggest these molecule has potential to be developed as most potent 4th generation EGFR inhibitors which will might have effectiveness against triple mutant T790M/C797S EGFR. From this investigation, it was decided to synthesize all the designed molecules with their biological evaluation. In vitro cytotoxicity of synthesized compounds against MCF-7 (Breast cancer) and A549 (Lung cancer) cells were carried out using MTT assay. All the synthesized compounds induced the cytotoxicity to MCF-7 and A549 and displayed good range of IC50 values in between 4 to 59 µm/mL. T790M ; Chemistry ; Chalcone ; Cytotoxicity ; Docking (animal) ; EGFR inhibitors ; Mutant ; Stereochemistry ; In vitro ; Hydrogen bond ; Combinatorial chemistry ; Molecule ; Epidermal growth factor receptor ; Biochemistry ; Receptor ; Organic chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Multicomponent Synthesis of Heterocycles
Authors: Azni Izwati Hamdan | Norsyafikah Asyilla Nordin | Dike Dandari Sukmana
Source: Iraqi Journal of Pharmaceutical Sciences ( P-ISSN 1683 - 3597 E-ISSN 2521 - 3512) (review, 2022-12-23)
Field: Chemistry — Organic Chemistry

Aspirin Derivatives Exploration: A Review on Comparison Study with Parent Drug In recent decades, drug modification is no longer unusual in the pharmaceutical world as living things are evolving in response to environmental changes. A non-steroidal anti-inflammatory drug (NSAID) such as aspirin is a common over-the-counter drug that can be purchased without medical prescription. Aspirin can inhibit the synthesis of prostaglandin by blocking the cyclooxygenase (COX) which contributes to its properties such as anti-inflammatory, antipyretic, antiplatelet and etc. It is also being considered as a chemopreventive agent due to its antithrombotic actions through the COX’s inhibition. However, the prolonged use of aspirin can cause heartburn, ulceration, and gastro-toxicity in children and adults. This review article highlights the recent derivatives of aspirin, either to reduce the risk of side effects or to obtain better physicochemical properties. Aspirin derivatives can be synthesized in various pathways and have been reported to give better biological activities such as anticancer, anti-inflammatory, antibacterial, antioxidant, etc., compared to the parent drug. The presence of significant moieties such as nitric oxide (NO), NOSH, thiourea, azo, amide, and chalcone on the modified aspirin play important roles in achieving desired biological activities. The addition of the halogen in the modification has also become a preference among researchers as it also affects the actions due to its ability to hinder bacterial activity. This review is also sharing about the bulkiness effect of certain aspirin modifications that may cause steric hindrance of the compounds and influence their penetration into the enzyme’s active site. Overall, these aspirin modifications are safe to be considered as potential pharmaceutical agents. Aspirin ; Antithrombotic ; Pharmacology ; Drug ; Antipyretic ; Chemistry ; Medicine ; Cyclooxygenase ; Enzyme ; Biochemistry ; Analgesic ; Internal medicine Synthesis of β-Lactam Compounds ; Eicosanoids and Hypertension Pharmacology ; Chemical Synthesis and Reactions
Authors: Holboyev Yusufjon Khakimovich | Abdurakhmanov Ulugbek Kurganbaevich | Makhsumov Abdukhamid Gafurovich | Valeeva Nailya Gennadievna
Source: Journal of Pharmaceutical Negative Results (article, 2022-10-20)
Field: Chemistry — Organic Chemistry

SYNTHESIS AND STUDY OF N,N1 - HEXAMETHYLENE BIS- {[(4,41-DIMETHYLDIPHENYL)-AZO-2,21-DIAMINO] UREA} PROPERTIES, APPLICATIONS The proposed article relates to organic chemical synthesis and the study of bis-azourea compounds, the chemical properties of new N,N1 derivatives - hexamethylene bis-[(4,41-dimethyldiphenyl)-azo-2,21-diamino) ureas]. The interaction of [(4,41-dimethyldiphenyl)-azo-2,21-diamino)-urea] with hexamethylene diisocyanate gave derivatives N,N1 - hexamethylene bis-[(4,41-dimethyldiphenyl)-azo-2,21-diamino) ureas]. The structure of N,N1 - hexamethylene bis-[(4,41-dimethyldiphenyl)-azo-2,21-diamino)urea] was established by elemental analysis, IR and PMR spectroscopy. Reactivity of NH reaction centers N,N1 - hexamethylene bis-[(4,41-dimethyldiphenyl)-azo-2,21-diamino) urea] is studied by the reactions: N,N1-dinitrosation, N,N1-dimetallation, N,N1 -dialkylation, N,N1-dichlorination. Comparative tests show that the tested derivative of the N,N1 compound - hexamethylene bis-[(4,41-dimethyldiphenyl)-azo-2,21-diamino)urea] showed a higher growth-promoting activity. Hexamethylene diisocyanate ; Urea ; Chemistry ; Reactivity (psychology) ; Tetramine ; Medicinal chemistry ; Polymer chemistry ; Nuclear chemistry ; Organic chemistry ; Physical chemistry ; Polyurethane ; Medicine Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds