Thermal Rate Research Articles

Study on the Thermal Effect of Spontaneous Combustion of Coal-Based Activated Carbon By-Products Oxidized and Carbonized Powders

ABSTRACT To investigate the spontaneous combustion thermal effect of the by-products oxidized powder (OP) and carbonized powder (CP) produced during the preparation of coal-based activated carbon (CBAC). First, the changes in composition and pore structure of OP and CP compared with raw coal (RC) were measured by coal quality analysis and nitrogen adsorption experiments. The ability of OP and CP to physically adsorb oxygen was determined. Then, differential scanning calorimetry (DSC) was used to study the whole process thermal effect of the spontaneous combustion of OP and CP. Finally, the thermal effect of OP and CP during low-temperature oxidation process was further explored by the C80 micro-calorimeter, and the thermodynamic characteristics were also probed. The results show that the content of fixed carbon and carbon elements in OP and CP are significantly greater than that in RC, which makes the pore structure of both complicated. In addition, the total pore volume, average pore size, and specific surface area of OP and CP are greater than that of RC, which is more conducive to the physical adsorption of oxygen by both. No transition platform is caused by the decomposition of intermediate products on the DSC curve of CP. The characteristic temperatures of CP (except T D10) are lower than that of OP, indicating that the spontaneous combustion reaction of CP started earlier than that of OP. However, part of the combustible substance of CP was consumed in the dry distillation process, leading to the thermal release and maximum thermal release rate being smaller than that of OP. The apparent activation energy (E a) of stages H2 and H3 in the low-temperature oxidation process of OP is 75.04 and 11.42 kJ mol−1, while that of CP is 83.11 and 30.91 kJ mol−1. The threshold of CP entering stages H2 and H3 is higher than that of OP. Nevertheless, from the pre-exponential factor (A), the low-temperature oxidation process of CP is more rapid.

Soret and dufour impacts on radiative power-law fluid flow via continuously stretchable surface with varying viscosity and thermal conductivity

The intricate dynamics of mixed convective thermic and species transport in a power-law flowing fluid through a continuously stretched surface are investigated. The uniqueness of this study lies in the consideration of fluid variable thermic conductivity and viscosity, which introduces a higher degree of realism into the analysis. The transformation of similarity is used to transform the fundamental governing equations, and after that, the set of equations is processed numerically utilizing a non-similarity local approach. Furthermore, the effects of Soret and Dufour represent the cross-diffusion phenomena, accounting for the energy exchange with the surroundings. These factors collectively influence the stretching surface’s gradient velocity, affecting the thermal and species concentration rates. The findings offer a comprehensive understanding of these complex interactions, paving the way for optimizing thermic and species transport processes in various industrial applications. This study, therefore, holds significant potential for enhancing efficiency and performance in relevant industrial sectors. The main terms are the combinations of Dufour and Soret numbers that significantly impact the flow rate profile and mass transfer field. The coupled study of the nonlinear velocity, energy distribution and chemical mixture variance made the study more impactful in practicality. Skin friction variation shows limited impact with variations in the Soret number. The enhanced thermal gradient results in improved non-similarity parameters, yet it demonstrates a decrease with an increase in variable thermal diffusivity. There is a decrease in the temperature gradient as the buoyancy term reduces, while an increase is observed with changes in the Prandtl number. Similarly, the Nusselt number experiences a comparable impact due to changes in the Soret number.

Ampacity derating factors for submarine transmission cables in J-tubes

With the development of deep-sea wind power, the temperature hotspots of submarine cables in J-tubes are getting increasing attention. Currently, the relevant standards do not provide a thermal rating method for such cable sections, and the only studies are difficult to apply in practice. This study derived an analytical solution for calculating the derating in ampacity of submarine cables within J-tubes. The proposed approach is efficient and readily integrated with IEC-related standards. Initially, an indoor experiment was conducted to validate the correctness of the analytical model. Subsequently, a numerical example utilizing an actual HVDC submarine cable is presented, demonstrating increased cable conductor temperature within the J-tube and a corresponding reduction in ampacity. A derating factor is employed to quantify the extent of ampacity reduction, which is a function of the J-tube length, outer diameter, ambient temperature, wind speed, and solar radiation intensity. It turns out that once the J-tube air section's length exceeds approximately 60 times the cable outer diameter, the transmission circuit ampacity can be based on the value installed in the infinite J-tube. Furthermore, factors resulting in substantial cable ampacity reduction, such as high solar radiation intensity, may yield a derating factor approaching 0.6.

Enhancing strength, ductility, and thermal fatigue resistance in Stellite 21 coatings via Mn alloying and Transformation-Induced Plasticity

This study investigates the effect of Mn on the microstructure and mechanical properties of Stellite 21 cobalt-based coatings prepared by laser cladding on 24CrNiMo steel substrates, focusing on utilizing the Transformation-Induced Plasticity (TRIP) mechanism to enhance toughness and thermal fatigue performance. The results indicate that the microstructure of the Stellite 21 alloy coating is primarily composed of γ-Co (FCC) with a minor presence of ε-Co (HCP), M23C6, and M7C3 carbides, which predominantly precipitate at or near the grain boundaries. Upon the addition of Mn, it dissolves into the γ-Co matrix, causing lattice distortion and increasing dislocation density, thereby contributing to solid solution strengthening. Compared to the Mn-free Stellite 21 alloy coating, the coating with 5% Mn exhibits an approximately 21% increase in tensile strength (∼1135 MPa) and a 74% increase in elongation (∼14.5%). This improvement is mainly attributed to the solid solution strengthening caused by lattice distortion due to Mn addition and the synergistic enhancement from the TRIP mechanism facilitated by the lower stacking fault energy. Moreover, the thermal fatigue crack propagation rate in the coating with 5% Mn is reduced by approximately 42.5% compared to the Mn-free Stellite 21 alloy coating. The enhancement in thermal fatigue performance is primarily due to the Mn addition, which stabilizes the ε-Co phase during thermal fatigue processes, enhancing plastic deformation capacity. The phase transformation process alleviates stress concentration, effectively reducing crack propagation rates and ultimately improving the material's thermal fatigue performance.

Analysis of heat and mass transfer rates in conducting Casson fluid flow over an expanding surface considering Ohmic heating and Darcy dissipation effects

In a recent scenario, the flow of Casson fluid via porous media has practical applications in various engineering processes, such, as the design of cooling systems for electronic devices, oil recovery in porous reservoirs, and polymer extrusion processes, etc. The proposed investigation illustrates the thermal and solutal transfer rates in a conducting Casson fluid flow over an expanding surface. However, the emphasis goes to the behavior of the Ohmic heating and Darcy dissipation when considering the transverse magnetic field and porous matrix. The governing flow phenomena with their dimensional form are altered into a non-dimensional set of equations with the help of suitable similarity rules. Further, an adequate numerical simulation is adopted to solve the transformed equations using the in-house bvp4c function in MATLAB. The physical parameters involved in the flow problem and their behavior on the governing flow phenomena are presented graphically and described briefly. Prior to this investigation, the conformity of the current numerical output obtained for the heat transfer rate was validated with the earlier work with a good correlation. Moreover, the major outcomes are; the non-Newtonian Casson parameter retards the axial and transverse velocity profile and the shear rate also decreases significantly. The Eckert number caused by the inclusion of the dissipative heat encourages the fluid temperature throughout.

Research on burnup depth measurement of spent fuel board based on thermal neutron imaging technology

The detection equipment for measuring the burnup depth in spent fuel rods is a vital component of the spent fuel management system. which can determine the burnup depth of spent fuel board and plays a crucial role in safeguarding the safety, economic efficiency, and structural integrity of the fuel assembly. This study introduces an innovative technical approach for assessing the burnup depth of spent fuel veneers, utilizing transmitted thermal neutron imaging technology. We have significantly enhanced the design of a thermal neutron moderator collimator, leading to remarkable improvements in the quality of the thermal neutron beam. Following moderation by the collimator, the ultimate thermal neutron injection rate at the designated sample location exceeds 103 n/cm2, with thermal neutrons comprising over 74% of the collimated neutron beam. This advanced measurement system enables us to obtain a detailed two-dimensional distribution map of thermal neutrons transmitted through spent fuel boards with varying burnup depths. By analyzing the grayscale intensity patterns in these maps, we can accurately evaluate the burnup degree within the simulated spent fuel plate. Furthermore, we establish a correlation between the transmitted thermal neutron count in the imaging field and the burnup depth of the spent fuel veneer. This allows for precise determination of burnup depth through the analysis of the two-dimensional distribution of transmission thermal neutron intensity. Our findings demonstrate the feasibility of a scheme for detecting the burnup depth in spent fuel boards based on transmission thermal neutron imaging technology, and obtained a linear relationship between the neutron transmission count and the burnup depth of the spent fuel plate, laying a solid theoretical foundation for future research and development of testing equipment to assess burnup in spent fuel veneers.

Observed Correlation Between Local Topography and Passive Neutron Measurements From the Dynamic Albedo of Neutrons (DAN) Instrument on the Mars Science Laboratory (MSL) Rover

AbstractThe Dynamic Albedo of Neutrons (DAN) instrument on the Mars Science Laboratory Curiosity rover primarily measures neutrons that have undergone interactions with rocks and materials in the rover's local environment. As the rover ascends Aeolis Mons, it may encounter more extreme local topography (e.g., cliffs, gullies, canyons). We present three parts of the rover's traverse in which local topography, expressed as the average local relief relative to the rover, is moderately to strongly correlated with an increase in passive thermal neutron count rates. These increases in count rates are consistent with results from radiation transport models of the instrument's performance near simulated topographic features. Additional DAN measurements in areas of high average local relief (>0.25 m) within 5 m of the instrument could bolster this correlation. DAN's sensitivity to topography in its passive mode could be utilized as a new measurement capability and has implications for the operation of future landed missions carrying neutron spectrometers (e.g., VIPER, MoonRanger, Lunar‐VISE).

Revealing the dynamics of stagnant rings of third-grade fluid film with heat transfer in the presence of surface tension

In many engineering applications, including coating and lubrication operations, analyzing the temperature behavior of thin film flows on a vertically upward-moving tube is crucial to improving predictive models. This paper examines a steady third-grade fluid film flow with a surface tension gradient on a vertical tube. The mechanisms responsible for the fluid motion are upward tube motion, gravity, and surface tension gradient. This analysis focuses on heat transfer and stagnant ring dynamics. The formulated highly nonlinear ordinary differential equations are solved using the Adomian decomposition method. The conditions for stagnant rings and uniform film thickness are attained and discussed. The inverse capillary number C, Stokes number St, Deborah number De, and Brinkman number Br emerged as flow control parameters. The temperature of the fluid film rises with an increase in the C, St, De, and Br, whereas it decreases with an increase in thermal diffusion rate. The radius of stagnant rings tends to shrink by the increase in C, St, and De. When the value of De is high, third-grade fluid behaves like solids; only free drainage happens with smaller radius stagnant rings and high temperatures. A comparison between Newtonian and third-grade fluids regarding surface tension, velocity, temperature, stationary rings, and fluid film thickness is also provided.

A comparative analysis on the dynamics of solid-liquid interfacial layer and nanoparticle diameter of magnetohydrodynamic nanofluid flow containing spherical and cylindrical-shaped alumina nanoparticles over a stretching curved surface

In this work, a comparative analysis on magnetohydrodynamic nanofluid flow containing spherical and cylindrical-shaped alumina nanoparticles over a stretching curved surface is mainly focused. The effects of Brownian motion, Joule heating, thermophoresis, chemical reaction and activation energy are taken into consideration in this work. It is important to mention that this analysis considers a 4 % volume fraction of the alumina nanoparticles. A thermal convective and zero-mass flux conditions are imposed to scrutinize the heat transfer analysis. The leading equations are transformed into dimensionless form by using suitable similarity variables. A numerical solution is obtained using the shooting technique. The acquired outcomes depict that greater magnetic factor enhances the skin friction coefficient. The greater magnetic factor, thermal Biot number, Eckert number, and interfacial layer thickness augment the heat transfer rate, while a greater nanoparticle diameter diminishes the thermal transfer rate. A higher magnetic factor has an increasing impact on thermal distribution and a reducing impact on velocity distribution. A greater curvature factor enhances both the velocity and thermal distributions. The concentration distribution is enhanced by the higher interfacial layer thickness and activation energy factor, while it is reduced by a higher nanoparticle diameter, Brownian motion factor, and chemical reaction factor. From the comparative analysis, it is found that the velocity, thermal, and concentration distributions are higher for the cylindrical-shaped nanoparticles compared to spherical-shaped nanoparticles.

Incorporation of uranium nitride fuel capability into the ENIGMA fuel performance code: Model development and validation

Uranium dioxide (UO2) is the primary fuel form for nuclear reactors but its moderate uranium density and low thermal conductivity have prompted the exploration of alternative materials. Uranium nitride (UN) has emerged as a promising candidate for a variety of reactors, offering higher uranium density and thermal conductivity. This paper details the development and implementation of UN fuel capabilities within the ENIGMA fuel performance code for Light Water Reactor (LWR) applications. The new UN capability in ENIGMA includes correlations for theoretical density at room temperature, thermal conductivity, specific heat capacity, enthalpy, thermal expansion strain, Young’s modulus, Poisson’s ratio, thermal creep strain rate, irradiation creep strain rate and emissivity. Additionally, it incorporates models for densification, solid fission product swelling, fission gas bubble swelling, and fission gas release, along with a modified RADAR model for determining the pellet radial power profile and helium generation. Validation of the UN model was conducted using data from the L414 pin irradiation in the JOYO fast reactor in Japan. Further validation efforts are planned using datasets from JOYO and the Siloé thermal reactor in France. The paper also outlines areas of future work to address experimental data gaps and enhance model accuracy to cover a broader range of cladding materials, manufacturing parameters (including porosity volume fraction) and operating conditions (including fuel temperatures and burnups). Although focused on LWR applications, the work outlined supports the use of UN fuel across various reactor systems.

Lattice QCD estimates of thermal photon production from the QGP

Thermal photons produced in heavy-ion collision experiments are an important observable for understanding quark-gluon plasma (QGP). The thermal photon rate from the QGP at a given temperature can be calculated from the spectral function of the vector current correlator. Extraction of the spectral function from the lattice correlator is known to be an ill-conditioned problem, as there is no unique solution for a spectral function for a given lattice correlator with statistical errors. The vector current correlator, on the other hand, receives a large ultraviolet contribution from the vacuum, which makes the extraction of the thermal photon rate difficult from this channel. We therefore consider the difference between the transverse and longitudinal part of the spectral function, only capturing the thermal contribution to the current correlator, simplifying the reconstruction significantly. The lattice correlator is calculated for light quarks in quenched QCD at T=470 MeV (∼1.5Tc), as well as in 2+1 flavor QCD at T=220 MeV (∼1.2Tpc) with mπ=320 MeV. In order to quantify the nonperturbative effects, the lattice correlator is compared with the corresponding NLO+LPMLO estimate of correlator. The reconstruction of the spectral function is performed in several different frameworks, ranging from physics-informed models of the spectral function to more general models in the Backus-Gilbert method and Gaussian process regression. We find that the resulting photon rates agree within errors. Published by the American Physical Society 2024

The effect of melt thermal-rate treatment on precipitation hardening and mechanical properties of Al–Si–Mg alloys

In this study, we investigate the age-hardening behavior and mechanical properties of direct chill (DC)-cast Al–10Si-0.35 Mg alloys subjected to melt thermal rate treatment (TRT). Our findings reveal that TRT refines the microstructure and precipitation morphology. Grain analysis indicates the prevalence of twin dendritic grains in both TRT and non-TRT (NTRT) alloys during casting, with the TRT billet exhibiting smaller grains. The microstructural analysis demonstrates that TRT reduces the size of secondary dendrite arm spacing and eutectic phases while ensuring a uniform distribution of intermetallic particles. The precipitation mechanism in both alloys remains consistent, with the TRT alloy exhibiting a higher density of fine precipitates. Additionally, we observe a novel coprecipitation mechanism of Si and β″ phase, attributed to a lower misfit between (003)β″ and (011)Si compared to that between (003)β″ and (0 2‾ 0)Al. Furthermore, the TRT alloy displays slower precipitation kinetics due to homogeneous solute distribution, resulting in higher activation energy for precipitation nucleation. Consequently, a single age-hardening peak is observed in TRT alloys during aging. TRT alloys exhibit higher hardness and tensile strength after artificial aging at 190 and 210 °C, while maintaining comparable elongation to NTRT alloys. Theoretical calculations of precipitation strengthening also show higher values for TRT alloys, consistent with experimental results. Thus, our findings comprehend the underlying mechanisms of melt treatments crucial for improving precipitation hardening behavior and mechanical properties of Al–Si–Mg alloys.

Impact of treatment trajectory on the thermal ablation rate and biological tissue volumetric lesion during irradiation by shock-wave focusing ultrasonic beam

Thermal ablation rates and the shapes of volumetric biological tissue lesion are compared in a numerical experiment, in which biological tissue is exposed to pulsed periodic shock-wave high intensity focused ultrasound. The comparison is performed across three different irradiation sequences of discrete foci placed uniformly within the target area.

Double-layered phase change material microcapsules with enhanced solar thermal conversion performance and fire safety for buildings

Building energy saving is directly related to resource utilization optimization and residential comfort, which is important for the environment and production. At present, building energy saving is developing towards green, recyclable, and low-risk directions. Phase change materials, as effective energy storage materials, can pollution-freely regulate room temperature. Regarding the leakage, phase change materials are encapsulated into microcapsules. However, the flammability and slow thermal response of phase change material microcapsules hinder their application in building materials. Herein, novel double-layered phase change material microcapsules (D-MPCMs), with the inner poly melamine tetramethylene phosphonium sulfate (PMTMPS) shell layers and outer polydopamine (PDA) shell layers, are prepared by in-situ polymerization method, which are filled into epoxy resin (EP) coatings. This study is the first to use cross-linked flame retardants as the shells of microcapsules. The outer PDA shell layer improves the flame retardancy of microcapsules while overcoming the problem of slow thermal response rate. Thermogravimetric analysis and differential scanning calorimeter tests are considered to explore the thermal stabilities and properties of the resultant microcapsules. Results demonstrate that D-MPCMs have a residual mass of 10.8 % more at 600 ℃ and a faster thermal response rate. The study shows that the addition of the PDA shell layers not only reduces the total heat release from 64.29 MJ/m2 to 45.01 MJ/m2 but also enhances the solar thermal conversion performance which gives potential in the process solar energy storage design and fire safety design in actual building application of epoxy resin coatings.

Influences of Newtonian heating and Darcy's law in micropolar fluid flow over a magnetized stretchable disk: A Bayesian analysis

A laminar two-dimensional magnetized micropolar fluid flow passed through a stretchable surface is examined. The axi-symmetric time-independent thermal flow experienced the impacts of Darcy's law, thermal conductivity, and Newtonian heating. The dimensionalized flow model is governed by similarity transformations. The resulting non-linear flow system is numerically solved through Runge-Kutta-Fehlberg (RKF-45) built in scheme. The graphics illustration of velocity and thermal fields for multiple physical parameters is presented. The numerical values at the disk surface for couple stresses, thermal rate, and shear stresses are also calculated. A Bayesian approach is used to assess the association degree amongst the under-study constraints and variables. The magnitude of the microrotational profiles is enhanced by the combined effect of micropolar parameters while an opposite effect is observed in microrotational field against magnetic and porosity parameters. The temperature field is modified through enhancing values of conjugate parameters. Moreover, such thermal field is larger for variable thermal conductivity as assumed to constant fluid property.

Simulation of edge water invasion mitigation of the SAGD chamber by low temperature oxidation (LTO) coking air injection and optimization of operating parameters

During the long-term use of steam assisted gravity drainage (SAGD) in oil fields, the continuous expansion of the steam chamber often leads to edge water invasion, which significantly reduces thermal efficiency and oil production rate. To address this challenge, we hypothesize that a low temperature oxidation (LTO) coke formation air injection method may alleviate edge water invasion. To test our hypothesis, we developed a numerical SAGD model tailored to a typical SAGD field, the Guantao Du84 block in the Liaohe Oilfield, China. The model incorporates a four-step coke generation kinetics and considers the complexity of coke distribution. Our results reveal that coke generation (1) shifts the direction of edge water flow from the steam chamber to a vertical downward direction, (2) causes pore clogging, resulting in reduced flow velocity, (3) leads to reduced porosity and water cut, significantly improving oil recovery as compared to nitrogen injection (e.g., by 18.2% in the Guantao Du84 block), and (4) allows for proactive establishment of coke zones before the water cut reaches 85%. Through this numerical study, we investigate the feasibility of implementing the method of LTO coking air injection in SAGD fields and provide insights into its optimization.

Combined Economic Emission Dispatch Including Variable Energy Resources

Sustainable energy solutions are becoming more and more necessary as the world's energy needs increase as a result of population expansion and industrialization. Using renewable energy sources has become essential to meeting these needs and reducing the negative effects on the environment. The increasing incorporation of renewable energy sources (RES) like wind and solar into microgrid systems poses a notable obstacle to attaining optimum power dispatch because of their intrinsic unpredictability. The combined economic emission dispatch (CEED) issue may become inefficient as a result of this fluctuation, especially in islanded microgrid systems. In particular, in areas with significant RES potential, resolving this problem is essential to improving the sustainability and dependability of the energy supply. In this work, the optimization of the CEED issue in an islanded microgrid system with wind, solar, and thermal energy sources is the main emphasis. By employing a weighted sum approach and a Butterfly Optimization Algorithm (BOA), the research aims to provide an efficient solution to the multi-objective CEED dilemma. The proposed method outperforms traditional optimization techniques, offering a more robust framework for integrating RES into microgrids. This research reveals a number of limitations that affect the effectiveness of energy dispatch systems, such as thermal unit ramp rates and operating restrictions. Subsequent investigations have to concentrate on delving deeper into these limitations and devising tactics to augment the flexibility of optimization algorithms such as the Butterfly Optimization Algorithm (BOA) approach.

Preparation, characterization and heat release behavior of inclusion complexes formed between carvone or limonene and acyclic cucurbit[n]urils.

Carvone and limonene are naturally occurring monoterpenoids with unique aromas, making them valuable substances in synthetic fragrance production. However, their application is limited due to low stability and rapid volatilization. To address this challenge, host-guest complexes offer a promising solution. In this study, two acyclic cucurbit[n]urils were synthesized to form inclusion complexes with carvone and limonene, aiming to enhance their thermal stability and achieve excellent heat release properties. The binding behavior of the complexes was investigated using NMR, X-ray diffraction (XRD), Fourier transform infrared (FTIR) and molecular bonding analyses, confirming the formation of host-guest inclusion complexes. Our study successfully prepared four inclusion complexes (M1/CA, M2/CA, M1/LI, M2/LI) and characterized them using NMR, XRD and FTIR techniques. These complexes exhibited a 1:1 stoichiometric ratio, and their binding constants were determined through fluorescence titration. The thermal controlled release experiment shows that the degree of carvone and limonene release is different with a change of temperature, indicating that the inclusion complexes have good thermally controlled release performance, and the thermal release retention rate has a certain correlation with KS value. The larger the KS value, the higher the thermal release retention rate of the inclusion complexes, the lower the volatilization of the inclusion complexes, the longer the retention time and the better the thermal stability. This study presents a novel approach for developing carvone- and limonene-based fragrances, expanding their application potential in various industries. © 2024 Society of Chemical Industry.

Immobilization of laccase on mesoporous metal organic frameworks for efficient cross-coupling of ethyl ferulate.

Laccases act as green catalysts for oxidative cross-coupling of phenolic antioxidnt compounds, but low stability and non-recyclability limit its application. To address that, metal-organic frameworks Cu-BTC and Cr-MOF were synthesized as supports to immobilize the efficient laccase from Cerrena sp. HYB07. The Brunauer-Emmett-Teller surface area of Cu-BTC and Cr-MOF were 1213.2 and 907.1m2/g, respectively. The two carriers respectively presented pore diameters of 1.2-10nm and 1.4-12nm as octahedron, indicating nano-scale mesoporosity. These Cu-BTC and Cr-MOF carriers could adsorb laccase with enzyme loading of 1933.2 and 1564.4U/g carrier, respectively. The stability and organic solvent tolerance of Cu-BTC-laccase and Cr-MOF-laccase were both obviously improved compared to free laccase. Thermal inactivation kinetics showed that both the two immobilized laccases displayed lower thermal inactivation rate constants. Importantly, the Cu-BTC-laccase and Cr-MOF-laccase both showed much higher activity for cross-coupling of ethyl ferulate than free laccase, which had 2.5-fold higher cross-coupling efficiency than that by free laccase. The ethyl ferulate coupling product was also analyzed by mass spectroscopy and the synthesis pathway of ethyl ferulate dimer was proposed. The cross coupling of ethyl ferulate required the formation of radical intermediates of ethyl ferulate generated by laccase mediated oxidation. This work paved the way for MOFs immobilized laccase for cross coupling of antioxidant phenols.

Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH + HBr [formula omitted] Br + H[formula omitted]O reaction

We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning (AL) algorithm for constructing a training set during RPMD. We compared the obtained RPMD-AL-MTP rate constants with the ones previously calculated using the quasi-classical trajectories (QCT) and the POTLIB potential energy surface, and with the experimental ones. We demonstrated that the RPMD rate constants were systematically closer to the experimental rate constants than the QCT ones at 200 K, 300 K, and 500 K.