Reaction Equations Research Articles

Use of Syzygium aromaticum L. Fermented Plant Extract to Enhance Antioxidant Potential: Fermentation Kinetics

The concept of our research is related to the use of stems from S. aromaticum L. in the fermentation process in order to obtain new cosmetic raw materials with high antioxidant potential that are safe for human fibroblasts (HDFs) and keratinocytes (HaCaTs). This evaluation involves treating cell lines with different concentrations of fermented extracts to establish a noncytotoxic dose range. The focus was on evaluating antioxidant activity (AA), total polyphenol content (TPC), and lactic acid efficiency (LAe). For this purpose, the most favourable technological parameters of the fermentation process of stems were determined, including the type of microorganisms, initial sugar content, plant raw material content, and fermentation time. In the present study, lactic acid was obtained with maximum efficiency by stem fermentation in the presence of lactic acid bacteria (LAB) and molasses as a source of six-carbon sugars. In addition, fermentation kinetics was investigated, the essence of which was to identify the technological parameters that allow the highest values of the main functions describing the process (AA, TPC LAe). Two kinetic models were used to determine the kinetics of process function changes during fermentation. The most favourable fermentation conditions for maximum antioxidant activity (26.88 mmol Tx/L ± 0.19), total polyphenol content (5.96 mmol GA/L ± 0.19), and lactic acid efficiency (88% ± 1) were: type of microorganism L. rhamnosus MI-0272, initial sugar content 3.20%, plant raw material content 6.40%, and a fermentation time of 9 days. The values of chelating activity (ChA), AA, and TPC in the fermented stems increased more than two-fold compared to the non-fermented extracts. Reducing activity (RA) and LAe increased to 46.22 mmol Fe3+/L ± 0.29 and 88% ± 1, respectively. Of the kinetic models adopted, follow-up reaction equations and first-order equations best described the time-dependent changes taking place. This study shows that the process function values of AA and LAe are dependent on the LAB strain and the content of the plant material, and the rate of change of TPC may largely depend on the forms of phenolic compounds formed during fermentation.

Investigation on nanoindentation and TOF-SIMS applications in the hydrogen and oxygen absorption behavior of Zr-Sn-Nb alloys

This paper focuses on nanoindentation and TOF-SIMS (time-of-flight secondary ion mass spectrometry) small-scale test methods in the study of hydrogen absorption and oxygenation behavior analysis of Zr-Sn-Nb oxidized at 650°C −1200 °C. The CSM (Continuous Stiffness Method) test demonstrates the hardness fluctuations caused by element proliferation in post-high temperature oxidation microstructures. The deformation resistance ability of typical microstructures is as follows: β-Zr layer > α-Zr(O) layer > ZrO2 layer. In addition, hydrogen-induced softening occurred in steam-containing hydrogen conditions (HIT=2～3Gpa), compared to steam (HIT=5～16Gpa). The 1200℃ load-displacement curve demonstrates that the pop-in (or pop-out) effect exists in the Zr-Sn-Nb alloy, related to the influence of hydrogen charge, essentially to dislocation nucleation, winding, and movement. TOF-SIMS provides an effective method for small molecular chemical elements, such as H and O, while ZrO, ZrO2, ZrO2H, ZrO3H, OH, and O2 ions also be found. Based on these results, this study also hypothesizes the OH- dominated oxidation reaction equation.

Work Experience in Studying the Topic “Chemical Properties of Salt” in a Secondary School Chemistry Course

The school chemistry course contributes to formation of worldview ideas, thinking skills and creative abilities of students. To determine the content of the topic “Chemical properties of salts” in a chemistry course in high school. Research materials and methods: teacher shows demonstration experiments explaining the properties of salts, and invites students to write molecular, complete and abbreviated ionic equations for salt reactions. The solubility chart helps students to understand the course of substitution reactions that result in the formation of soluble salts. Finding out the influence of metals on salts, students conclude that metals which do not react with water displace metals on the right side of the order from solutions of their salts.

An approach to the effects of stellar rotation on the theoretical apsidal motion constants. Calculations from 0.40 M_sol to 25.0 M_sol

The most reliable sources for determining absolute stellar parameters are the double-lined eclipsing binary systems. Some of these systems also show apsidal motion, characterized by the variable log k$_2$. This point grants us the possibility of investigating the stellar interior, specifically the degree of stellar mass concentration. The first studies carried out about four decades ago on this topic showed appreciable discrepancies not only with respect to the comparison between the observed absolute dimensions and their theoretical counterparts, but mainly concerning the degree of mass concentration through the analysis of their apsidal motions. Fortunately, this scenario has been gradually improving with the advances in the quality of observational techniques and advances in the input physics of the evolutionary stellar models (e.g. opacities, thermonuclear reactions, equations of state, numerical techniques). These new developments in the input physics has improved the comparison between observations and the values predicted by theory, including the apsidal motion rates. This progress has lead us to investigate second-order effects such as rotation and dynamic tides. In this paper we deal with the effects of rotation on the degree of mass concentration. The stellar models were calculated using the MESA package. The mass range studied here was 0.40 to 25.0 M$_ odot $ for a generic chemical composition characterized by X = 0.70 and Z = 0.02. The present models were computed without taking into account core overshooting in order to highlight the effects of rotation. Each model was followed from the pre-main sequence until the central hydrogen content is of the order of or less than 0.03, covering the range of masses and evolutionary status of the double-lined eclipsing binaries showing apsidal motion. Regarding the calculation of the internal structure coefficients bf we integrated the Radau equation using the fifth-order Runge-Kutta method and a tolerance level of 10$^ $. As an auxiliary tool, homology transformations have been used to explain, qualitatively, how the equation of state, thermonuclear reactions, and convection impact the degree of mass concentration of the models. In our past studies on the effects of rotation on log k$_2$ an average correction was used for all models together. For this a small range of masses (2.0, 7.0, 15.0 M$_ odot $) has been used. In the present paper the corrections due to the effects of rotation in log k$_2$ are presented for each mass individually and for three evolutionary phases. This point is particularly important bf given that these corrections show a clear dependence on the mass and on the evolutionary status. Such corrections can be easily introduced into the theoretical calculation of apsidal motion rates through a linear equation. A typical correction due to the rotation effects is of the order of -0.03 in log k$_2$.

Prediction of thermal runaway for a lithium-ion battery through multiphysics-informed DeepONet with virtual data

A surrogate model that predicts thermal runaway (TR) of lithium-ion batteries (LIBs) fast and accurately is essential, yet complex phenomena of TR present significant challenges to achieving adequate performance in both aspects, particularly as traditional finite element models (FEMs) incur significant time and cost. This study proposes a multiphysics-informed deep operator network (MPI-DeepONet) with encoders to address these issues. This proposed neural network aims to predict TR under various thermal abuse conditions, offering a fast and accurate TR prediction surrogate model. In this study, MPI-DeepONet with encoders is trained with virtual data from a multiphysics FEM to overcome the scarcity of actual TR data. The architecture of DeepONet solves interpolation and extrapolation problems, allowing predictions across multiple thermal abuse conditions once trained. The neural network is further enhanced by the supervision of energy balance and chemical reaction equations, ensuring accurate and robust predictions despite limited data by effectively capturing the complex phenomena of TR. Quantitative analysis, compared against actual experiments and ablation studies, confirms the effectiveness of the proposed neural network. Notably, MPI-DeepONet achieves a mean RMSE of 13.2 °C for temperature predictions in the test set, significantly outperforming the 25.4 °C RMSE of purely data-driven DeepONet. This improvement highlights the importance of integrating multiphysics constraints into the neural network. The generality of the proposed neural network is further evidenced by accurate TR prediction in both LFP and NMC cells. The features deployed on the proposed neural network enable real-time quantification of internal temperature distribution and dimensionless concentration of the key components in LIBs, which are challenging to measure directly, achieving speeds at least 10,000 times faster than FEM. The proposed neural network provides comprehensive information for advanced battery management systems to ensure safety and reliability in LIBs, accelerating the digital twin of electric transportation systems through artificial intelligence transformation.

Traveling Wave Solutions of Some CFD Reaction Duffing and Diffusion–Reaction Equations Arising in Mathematical Physics

Traveling Wave Solutions of Some CFD Reaction Duffing and Diffusion–Reaction Equations Arising in Mathematical Physics

Verification and validation of detonation-shock-dynamics relations for explosives described by general equation of state and chemical reaction models

Detonation shock dynamics is a powerful method to model the behaviour of High Explosives (HE). However in order to use this method, the underlying relationship between the local radius of curvature and the detonation speed must be known. Previous work has developed methods to calculate this effect using simple, single-step Arrhenius and polytropic gas, models for the chemical reaction and the equation of state, respectively. In recent years, more complex models for both reaction rates and equations of state have been developed which show better agreement with experimental data than these simple models, especially when considering condensed phase explosives.. This work presents the governing equations for solving these problems in a way that is generalised to use arbitrary equations of state as well as reaction models which may have more than a single step and multiple product species. This implementation is verified against exact solutions, demonstrating that the equations were implemented properly. The verified algorithm is then validated against experimental data and high fidelity simulations, showing that it is able to make accurate predictions in a regime where the underlying assumptions of the governing equations are valid. This approach has many applications: from creating equivalent detonation shock dynamics models for existing reactive burn calibrations for HE; to developing new functional forms and calibrations of reactive burn models for condensed phase high explosives.

Identification of UDP-glucuronosyltransferase (UGT) isoforms involved in the metabolism of Chlorophenols (CPs)

Chlorophenols (CPs) are a group of pollutants that pose a great threat to the environment, they are widely used in industrial and agricultural wastes, pesticides, herbicides, textiles, pharmaceuticals and plastics. Among CPs, pentachlorophenol was listed as one of the persistent organic pollutants (POPs) by the Stockholm convention. This study aims to identify the UDP-glucosyltransferase (UGT) isoforms involved in the metabolic elimination of CPs. CPs’ mono-glucuronide was detected in the human liver microsomes (HLMs) incubation mixture with co-factor uridine-diphosphate glucuronic acid (UDPGA). HLMs-catalyzed glucuronidation metabolism reaction equations followed Michaelis-Menten or substrate inhibition type. Recombinant enzymes and chemical reagents inhibition experiments were utilized to phenotype the main UGT isoforms involved in the glucuronidation of CPs. UGT1A6 might be the major enzyme in the glucuronidation of mono-chlorophenol isomer. UGT1A1, UGT1A6, UGT1A9, UGT2B4 and UGT2B7 were the most important five UGT isoforms for metabolizing the di-chlorophenol and tri-chlorophenol isomers. UGT1A1 and UGT1A3 were the most important UGT isoforms in the catalysis of tetra-chlorophenol and pentachlorophenol isomers. Species differences were investigated using rat liver microsomes (RLMs), pig liver microsomes (PLMs), dog liver microsomes (DLMs), and monkey liver microsomes (MyLMs). All these results were helpful for elucidating the metabolic elimination and toxicity of CPs.

Study on the treatment of pyrolysis products from the nitric acid pressure leach liquor of laterite

As the demand for nickel increases sharply, it is of great significance to extract valuable metals such as nickel and cobalt from lateritic nickel ore with huge reserves. Based on the nitric acid pressure leaching process (NAPL) of laterite nickel ore, a clean process of laterite nickel ore treatment is proposed. The process includes concentration and crystallization of pressure leaching solution of nitric acid, pyrolysis of mixed nitrate crystal, alkaline leaching of mixed oxides and acid leaching of alkaline leaching residue. Based on previous work, the high-pressure alkaline leaching process of pyrolysis products (mixed oxides) and atmospheric pressure sulfuric acid leaching process of alkaline leaching residue were studied in this paper. First, the Eh-pH diagrams of metal-water system of common elements in laterite nickel ore was summarized according to the reaction equations of different substances in aqueous solution, and the subsequent wet leaching process was guided. The following alkaline leaching experiments showed that under the conditions of 300 g/L NaOH concentration, 3.5 mL/g liquid–solid ratio, 160 °C leaching temperature and 1 h leaching temperature, 85.0 % of aluminum in mixed oxides can be leached and scandium can be enriched by 13 times. Finally, under the conditions of initial sulfuric acid concentration of 4 M, temperature of 100 °C, leaching time of 30 min and liquid–solid ratio of 4 mL/g, the leaching rates of Al, Ni, Mg, Co, Mn, Fe and Sc in alkaline leaching residue were 92.0 %, 97.5 %, 98.4 %, 92.3 %, 62.7 % and 68, respectively. A new procedure for treating lateritic nickel ore is proposed, allowing for thorough recovery and usage of important components. The technique is green and environmentally benign, resulting in closed-loop production of laterite-nickel ore treatment with numerous application possibilities.

Experimental Study on Low-Temperature-Oxidation Parameters and Simulations of Exothermic Process during Air Injection in Light Oil Reservoirs

Summary The thermal development process for light oil reservoirs using air injection technology is to release heat through low-temperature oxidation (LTO) between the injected air and crude oil and gradually increase the reaction zone’s temperature to displace crude oil. However, existing LTO experimental methods for air injection do not adequately capture the characteristics of LTO and struggle to directly obtain LTO kinetic parameters at low temperatures. In this paper, we used light oil samples from the Huabei Oilfield, China, as the studied objects and proposed innovative methods for obtaining and calculating LTO kinetic parameters. Further, we validated the feasibility of the proposed methods through experimental and numerical simulations. The results indicate that the lower limit temperature at which oxidation parameters can be directly measured through the accelerating rate calorimeter (ARC) experiments is 124°C. We matched the calculations from the ARC experiment curve-extension method for kinetic parameters with the results from both the high-pressure thermogravimetric analyzers (HP-TGA) experiment and the ramped thermal oxidizer (RTO) experiment. The fit between these results indicates that three methods are suitable for obtaining LTO parameters and can be used to derive chemical equations for LTO reactions in numerical simulation models. The simulation results from the reservoir scale indicate that, following air injection into the light oil reservoir, the peak temperature at the leading edge of the high-temperature zone reaches 370.9°C. The interaction between crude oil and air remains in the LTO phase, facilitating a sustained thermal accumulation within the reservoir. This study can provide a reference for reservoir development under similar conditions.

Calculation of Littlewood predominance diagrams for metal electrodeposition from molten chlorides using CALPHAD software and databases

Littlewood predominance diagrams are maps of phase stability with a potential in the ordinate and a pO2− on the abscissa. pO2− is the negative logarithm of the activity of O2− ions.In the current work, a new method for calculation of Littlewood predominance diagrams is presented. The method is particularly suitable for software and databases constructed according to the CALPHAD (CALculation of Phase Diagrams) methodology. This enhances the consistency of the calculations and enables inclusion of elaborate descriptions of non-stoichiometric phases. The calculation is based on Gibbs energy minimization so that identification of relevant reaction equations is not needed as input.A thermodynamic database with all the relevant phases, including metals, chlorides, oxides and oxychlorides is a perquisite for the calculation. The calculation results depend on the thermodynamic modeling and data. However, the algorithm does not depend on the details of the thermodynamic models used. That is, the same calculation method is applied irrespective of the thermodynamic model chosen. Sample calculations are given for the simple Mg-Cl-O system and for the more-complex Ca-Ti-Cl-O system. We use thermodynamic datasets published in the literature, as well as a small CALPHAD database for the Ca-Ti-Cl-O system constructed in the course of the present work.

Bioclogging effects on mass transport using volume averaging method in bioretention cell treating wastewater: Theories

AbstractIn bioretention cell (BRC) systems, internal clogging in the hydraulic field caused by microbial organisms growing in the nonuniform porous media can lead to the reduction of denitrification capacity. To investigate microbial effect processes, a multispecies biological field‐hydraulic coupling transport model in BRC was developed based on the average volume method (AVM) and traditional convection‐diffusion–reaction equation. This model provides a method to establish a connection between the microscale biofilm thickness and the macroscale measurement of pollutant concentration, which has been less frequently discussed in previous research. The present work differs from earlier works by explicitly smoothing the diversity and complexity of media structure by upscaling the physical quantities using the AVM. The results suggest that the model is derived for enhancing a more comprehensive understanding the relationship between the microscopic biofilm thickness and the measured concentration. It is also found that the infiltration description is required adding porosity parameter in order to have an accurate simulation of permeable phenomena under biologically growing condition.

Complete kinetic model for esterification reaction of lauric acid with glycerol to synthesize glycerol monolaurate

Glycerol monolaurate (GML) is a widely used industrial chemical with excellent emulsification and antibacterial effect. The direct esterification of glycerol with lauric acid is the main method to synthesize GML. In this work, the kinetic process of direct esterification was systematically studied using p-toluenesulfonic acid as catalyst. A complete kinetic model of consecutive esterification reaction has been established, and the kinetic equation of acid catalysis was deduced. The isomerization reactions of GML and glycerol dilaurate were investigated. It was found that the reaction was an equilibrium reaction and the reaction rate was faster than the esterification reaction. The kinetic equations of the consecutive esterification reaction were obtained by experiments as k1=(276+92261Xcat)exp(−37720/RT) and k2=(80+4413Xcat)exp(−32240/RT). The kinetic results are beneficial to the optimization of operating conditions and reactor design in GML production process.

Developing Higher-Order Unconditionally Positive Finite Difference Methods for the Advection Diffusion Reaction Equations

This study introduces the higher-order unconditionally positive finite difference (HUPFD) methods to solve the linear, nonlinear, and system of advection–diffusion–reaction (ADR) equations. The stability and consistency of the developed methods are analyzed, which are necessary and sufficient for the numerical approach to converge to the exact solution. The problem under consideration is of the Cauchy type, and hence, Von Neumann stability analysis is used to analyze the stability of the proposed schemes. The HUPFD’s efficacy and efficiency are investigated by calculating the error, convergence rate, and computing time. For validation purposes, the higher-order unconditionally positive finite difference solutions are compared to analytical calculations. The numerical results demonstrate that the proposed methods produce accurate solutions to solve the advection diffusion reaction equations. The results also show that increasing the order of the unconditionally positive finite difference leads an implicit scheme that is conditionally stable and has a higher order of accuracy with respect to time and space.

Multiple Representations Analysis of Chemical Bonding Concepts in General Chemistry Books

This research aimed to analyze the use of the concept of the three levels of chemical representation in eight general chemistry books. It was qualitative research with an evaluative descriptive design. The concepts analyzed included the concepts of ionic, covalent, and metallic bonds. The analysis focused on two main criteria: the use of macroscopic, sub-microscopic, and symbolic levels of representation and the relationship between the three levels. The results of the analysis showed that in the concept of ionic bonding, there were pictures of some salts or reactions for the formation of ionic compounds from their elements at the macroscopic level, explanations at the sub-microscopic level, and models of the arrangement of ions in the ionic crystal lattice for the symbolic level. In the concept of covalent bonds, there were images of gasses or covalent compounds at the macroscopic level, explanations at the sub-microscopic level, and models of electron density shifts at the symbolic level. In the concept of metallic bonds, there were pictures of some metals at the macroscopic level, explanations at the sub-microscopic level, and electron cloud models at the symbolic level. The relationship between the levels of representation was found in five of the eight general chemistry books analyzed. General chemistry books present the relationship between the three levels of representation in images that include energy level diagrams, atomic or ionic arrangement models, reaction equations, and explanations of the molecular level.
 Keywords: concept, chemical representation, general chemistry, books

Study of the kinetics of methane-carbon dioxide exchange in gas hydrates below the ice melting point. Experimental data and computational model

Currently, gas hydrates are considered to be a potential resource of natural gas in the future. Vast quantities of gas hydrates deposits are located in the deep sea or in the permafrost zone. Among the other potential methods for extracting natural gas from these deposits is the injection of CO2 into a hydrate-bearing reservoir. This method assumes that carbon dioxide will replace methane molecules in the clathrate framework, so this method may be able to provide long-term burial for greenhouse gas CO2 along with the getting of burning gas. Understanding the kinetics of this process might be crucial for assessing the feasibility of implementation of this technology, but there is currently no clear understanding about the applicability of standard equations for heterogeneous reactions to describe the kinetics of this process. In this paper, we present some recent kinetic data on CH4/CO2 exchange at temperature below the ice melting point, focusing on the composition of hydrates. We also propose theoretical explanations for the obtained data.

Full discretization of the time dependent Navier–Stokes equations with anisotropic slip boundary condition coupled with the convection–diffusion–reaction equation

Full discretization of the time dependent Navier–Stokes equations with anisotropic slip boundary condition coupled with the convection–diffusion–reaction equation

The Extraction Mechanism of Zirconium and Hafnium in the MIBK-HSCN System

The extraction of zirconium (Zr) and hafnium (Hf) in methyl isobutyl ketone (MIBK)—thiocyanic acid (HSCN) system has been widely used in the production of nuclear-grade zirconium and hafnium in industry, while the extraction mechanism was not adequately studied. In this study, the extraction and stripping equilibrium of Zr and Hf in the MIBK-HSCN system was studied. The results showed that elevated HCl concentration can increase the distribution ratio of SCN− and decrease that of Zr/Hf in organic phase. In the stripping process, HCl concentration and the Organic/Aqueous (O/A) phase ratio played important roles. The mechanism of the extraction reaction was discussed by considering the stoichiometric relationship of possible reaction equations and corresponding equilibrium constants. The results indicated that SCN− could be extracted into MIBK as HSCN·MIBK. Meanwhile, SCN− could also be extracted into MIBK by complexing with metal (Zr or Hf). The molar ratios of MIBK to the complexes of Zr and Hf have been found to be 5.34 and 5.03, respectively. With the increase in the initial concentration of HCl in the aqueous phase, the complexation molar ratios of SCN− to Zr and Hf increased first and then decreased, and so do the extraction equilibrium constants, which might be due to the extraction competition of HSCN and metal complexes.

Preparation of PEI/La2O3/Polypropylene fiber filter for household water purifiers and investigation of its phosphate reduction and bacterial control

It has been accepted that limiting phosphate is a prerequisite for bacterial inactivation in tap water. La2O3 nanoparticles were loaded onto polypropylene (PP) fibers through the method of melt spinning. Hydrophilic modification of the adsorbent surface was performed using polyethyleneimine (PEI) to prepare PEI/La2O3/PP. The results indicated that the optimal loading amount of La2O3 was 1 %, and the optimal concentration of PEI was 1 %. The successful loading of La2O3 resulted in a roughened fiber surface and increased fiber diameters. After PEI modification the water contact angle was reduced from 98° to 50°. The pHzpc of PEI/La2O3/PP was determined to be 8.3. The co-existing ions have little effect on phosphate adsorption. Phosphate adsorption can be well described by Redlich-Peterson model with a maximum KR-P of 3.98 × 10−5 L/mg. Adsorption kinetics fit well with the pseudo-second-order reaction equation. The activation energy (Ea) is determined to be 57.9 kJ/mol, providing the evidence of chemical nature of the reaction involving phosphate ions on the surface of PEI/La2O3/PP. The PEI/La2O3/PP adsorbent can reduce the phosphate concentration in tap water to below 0.01 mg/L, leading to a reduction in Escherichia coli concentration from approximately 10,000 CFU/mL to around 10 CFU/mL. The survival rates of Escherichia coli in a multi-nutrient environment are higher than in a single phosphate source environment. Our research provides a new feasible approach for ensuring microbial water quality safety in household water purifiers.

OPTIMIZATION OF THE METHOD OF ULTRASONIC EXTRACTION OF BIOLOGICALLY ACTIVE COMPOUNDS WITH AN ALCOHOL-WATER MIXTURE FROM THE FRUITS OF VACCINIUM VITIS-IDAEA L., GROWING ON THE KOLA PENINSULA

Lingonberry (Vaccinium vitis-idaea L.) is a profusely fruiting evergreen berry shrub, which is a hypoactic forest species, growing throughout the Kola Peninsula. Fruits have a number of significant therapeutic properties, such as antioxidant, antitumor, neuroprotective, decongestant, antibiotic, due to a significant content of phenolic compounds. The process of complete extraction of polyphenolic components from a complex plant matrix requires the development of extraction conditions aimed at maximum mass transfer of target components with minimal destruction of compounds. In connection with the prospects of using the fruits of lingonberry plants in the pharmaceutical and cosmetology industries, in this work, for the first time, optimization of the conditions of the method of ultrasonic extraction with a water-ethanol mixture using single-factor analysis and the Box-Benken algorithm was carried out. The kinetics of the extraction process is approximated by the second-order reaction equation. The optimal duration of extraction, the concentration of the extractant, the power of ultrasonic exposure, the diameter of the fractions of plant raw materials, the hydromodule and the extraction temperature were determined. The total content of polyphenols and antioxidant activity, as well as the degree of inhibition of free radicals, were determined. The results obtained can be used in the development of technologies for the production of components for use in the pharmaceutical and cosmetology industries.