Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT

Traditional selection of combustion catalysis is time-consuming and labor-intensive.Theoretical calculation is expected to resolve this problem.The adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3,since HMX and O are key substances in decomposition process.And the relationship between the adsorption energy of HMX,O on metal oxides(TiO_(2),Al_(2)O_(3),PbO,CuO,Fe_(2)O_(3),Co_(3)O_(4),Bi_(2)O_(3),NiO)and experimental T30 values(time required for the decomposition depth of HMX to reach 30%)was depicted as volcano plot.Thus,the T30 values of other metal oxides was predicted based on their adsorption energy on volcano plot and validated by previous experimental data.Further,the adsorption energy of HMX on ZrO_(2)and MnO_(2)was predicted based on the linear relationship between surface energy and adsorption energy,and T30 values were estimated based on volcano plot.The apparent activation energy data of HMX/MgO,HMX/SnO_(2),HMX/ZrO_(2),and HMX/MnO_(2)obtained from DSC experiments are basically consistent with our predicted T30 values,indicating that it is feasible to predict the catalytic activity based on the adsorption calculation,and it is expected that these simple structural properties can predict adsorption energy to reduce the large quantities of computation and experiment cost.

Molecular Dynamics, Diffusion Coefficients and Activation Energy of the Electrolyte (Anode) in Lithium (Li and Li+), Sodium (Na and Na+) and Potassium (K and K+)

This work is a simulation modelling with the LAMMPS calculation code of an electrode based on alkali metals (lithium, sodium and potassium) using the MEAM potential. For different multiplicities, two models were studied;with and without gap. In this work, we present the structural, physical and chemical properties of the lithium, sodium and potassium electrodes. For the structural properties, the cohesive energy and the mesh parameters were calculated, revealing that, whatever the chemical element selected, the compact hexagonal hcp structure is the most stable, followed by the face-centred cubic CFC structure, and finally the BCC structure. The most stable structure is lithium, with a cohesion energy of -6570 eV, and the lowest bcc-hcp transition energy of -0.553 eV/atom, followed by sodium. For physical properties, kinetic and potential energies were calculated for each of the sectioned chemical elements, with lithium achieving the highest value. Finally, for the chemical properties, we studied the diffusion coefficient and the activation energy. Only potassium followed an opposite order to the other two, with the quantities with lacunae being greater than those without lacunae, whatever the multiplicity. The order of magnitude of the diffusion coefficients is given by the relationship DLi > DNa > Dk for the multiplicity 6*6*6, while for the activation energy the order is reversed.

Slip Effects on Casson Nanofluid over a Stretching Sheet with Activation Energy:RSM Analysis

The current study is dedicated to presenting the Casson nanofluid over a stretching surface with activation energy.In order to make the problem more realistic,we employed magnetic field and slip effects on fluid flow.The governing partial differential equations(PDEs)were converted to ordinary differential equations(ODEs)by similarity variables and then solved numerically.The MATLAB built-in command‘bvp4c’is utilized to solve the system of ODEs.Central composite factorial design based response surface methodology(RSM)is also employed for optimization.For this,quadratic regression is used for data analysis.The results are concluded bymeans of tables and pictorial representations.The present study discloses that the temperature profile increases with enhancement in Ha,Nr,Nb,and Nt and it shows opposite behavior forλ.The included parameters show same trend for heat transfer rate(Nux).It is also concluded thatδshould bemaximum for any value ofNb and Nt to maximize the heat transfer rate.

Molecular Dynamics, Physical Properties, Diffusion Coefficients and Activation Energy of the Lithium Oxide (Li-O) and Sodium Oxide (Na-O) Electrolyte (Cathode)

This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.

Determination of Natural Logarithm of Diffusion Coefficient and Activation Energy of Thin Layer Drying Process of Ginger Rhizome Slices

This study is an extension of the previous work done with ARS-680 Environmental Chamber. Drying is a complex operation that demands much energy and time. Drying is essentially important for preservation of ginger rhizome. Drying of ginger was modeled, and then the effective diffusion coefficient and activation energy were determined. For this purpose, the experiments were done at six levels of varied temperatures: 10°C, 20°C, 30°C, 40°C, 50°C and 60°C. The values of effective diffusion coefficients obtained in this work for the variously treated ginger rhizomes closely agreed with the average effective diffusion coefficients of other notable authors who determined the drying kinetics and convective heat transfer coefficients of ginger slices.

Apparent activation energy for spontaneous combustion of sulfide concentrates in storage yard

In order to evaluate the spontaneous combustion hazard of sulfide concentrates in storage, three different kinds of sulfide concentrates （sulfur-rich sulfide concentrate, iron sulfide concentrate and copper sulfide concentrate） were obtained from a storage yard in Dongguashan Copper Mine, China. The reaction processes at different heating rates of 5, 10, 15, 20, and 25 ℃/min in air flow from ambient temperature to 1 000 ℃ were studied by TG-DTG-DSC analysis. By the peak temperatures of DTG curves, the whole reaction process for each sample was divided into different stages, and the corresponding apparent activation energies were calculated by the Ozawa-Flynn-Wall method. It is found that the reaction process of each sample is considerably complex; the apparent activation energy values change from 36 to 160 kJ/mol in different temperature ranges; sulfur-rich sulfide and iron sulfide concentrates have lower apparent activation energy than copper sulfide concentrate below 150 ℃; so they are more inclined to cause spontaneous combustion at ambient temperature.

Computation of Diffusion Activation Energies of C, N in γFe

A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.

2024 Adult Compendium of Physical Activities:A third update of the energy costs of human activities

Background:The Compendium of Physical Activities was published in 1993 to improve the comparability of energy expenditure values assigned to self-reported physical activity(PA)across studies.The original version was updated in 2000,and again in 2011,and has been widely used to support PA research,practice,and public health guidelines.Methods:This 2024 update was tailored for adults 19-59 years of age by removing data from those≥60 years.Using a systematic review and supplementary searches,we identified new activities and their associated measured metabolic equivalent(MET)values(using indirect calorimetry)published since 2011.We replaced estimated METs with measured values when possible.Results:We screened 32,173 abstracts and 1507 full-text papers and extracted 2356 PA energy expenditure values from 701 papers.We added303 new PAs and adjusted 176 existing MET values and descriptions to reflect the addition of new data and removal of METs for older adults.We added a Major Heading(Video Games).The 2024 Adult Compendium includes 1114 PAs(912 with measured and 202 with estimated values)across 22 Major Headings.Conclusion:This comprehensive update and refinement led to the creation of The 2024 Adult Compendium,which has utility across research,public health,education,and healthcare domains,as well as in the development of consumer health technologies.The new website with the complete lists of PAs and supporting resources is available at https://pacompendium.com.

An active learning workflow for predicting hydrogen atom adsorption energies on binary oxides based on local electronic transfer features

Machine learning combined with density functional theory(DFT)enables rapid exploration of catalyst descriptors space such as adsorption energy,facilitating rapid and effective catalyst screening.However,there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination environment.This work proposes an active learning workflow(LeNN)founded on local electronic transfer features(e)and the principle of coordinate rotation invariance.By accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures,LeNN mitigates abrupt feature changes due to different element types and clarifies coordination environments.As a result,it enables the prediction of^(*)H adsorption energy on binary oxide surfaces with a mean absolute error(MAE)below 0.18 eV.Moreover,we incorporate local coverage(θ_(l))and leverage neutral network ensemble to establish an active learning workflow,attaining a prediction MAE below 0.2 eV for 5419 multi-^(*)H adsorption structures.These findings validate the universality and capability of the proposed features in predicting^(*)H adsorption energy on binary oxide surfaces.

River width and depth as key factors of diurnal activity energy expenditure allocation for wintering Spot-billed Ducks in the Xin'an River Basin

Rivers are important habitats for wintering waterbirds.However,they are easily influenced by natural and human activities.An important approach for waterbirds to adapt to habitats is adjusting the activity time and energy expenditure allocation of diurnal behavior.The compensatory foraging hypothesis predicts that increased energy expenditure leads to longer foraging time,which in turn increases food intake and helps maintain a constant energy balance.However,it is unclear whether human-disturbed habitats result in increased energy expenditure related to safety or foraging.In this study,the scan sample method was used to observe the diurnal behavior of the wintering Spot-billed Duck(Anas poecilorhyncha) in two rivers in the Xin’an River Basin from October 2021 to March 2022.The allocation of time and energy expenditure for activity in both normal and disturbed environments was calculated.The results showed that foraging accounted for the highest percentage of time and energy expenditure.Additionally,foraging decreased in the disturbed environment than that in the normal environment.Resting behavior showed the opposite trend,while other behaviors were similar in both environments.The total diurnal energy expenditure of ducks in the disturbed environment was greater than that in the normal environment,with decreased foraging and resting time percentage and increased behaviors related to immediate safety(swimming and alert) and comfort.These results oppose the compensatory foraging hypothesis in favor of increased security.The optimal diurnal energy expenditure model included river width and water depth,which had a positive relationship;an increase in either of these two factors resulted in an increase in energy expenditure.This study provides a better understanding of energy allocation strategies underlying the superficial time allocation of wintering waterbirds according to environmental conditions.Exploring these changes can help understand the maximum fitness of wintering waterbirds in response to nature and human influences.

Adaptive linear active disturbance-rejection control strategy reduces the impulse current of compressed air energy storage connected to the grid

The merits of compressed air energy storage(CAES)include large power generation capacity,long service life,and environmental safety.When a CAES plant is switched to the grid-connected mode and participates in grid regulation,using the traditional control mode with low accuracy can result in excess grid-connected impulse current and junction voltage.This occurs because the CAES output voltage does not match the frequency,amplitude,and phase of the power grid voltage.Therefore,an adaptive linear active disturbance-rejection control(A-LADRC)strategy was proposed.Based on the LADRC strategy,which is more accurate than the traditional proportional integral controller,the proposed controller is enhanced to allow adaptive adjustment of bandwidth parameters,resulting in improved accuracy and response speed.The problem of large impulse current when CAES is switched to the grid-connected mode is addressed,and the frequency fluctuation is reduced.Finally,the effectiveness of the proposed strategy in reducing the impact of CAES on the grid connection was verified using a hardware-in-the-loop simulation platform.The influence of the k value in the adaptive-adjustment formula on the A-LADRC was analyzed through simulation.The anti-interference performance of the control was verified by increasing and decreasing the load during the presynchronization process.

A Two-Layer Active Power Optimization and Coordinated Control for Regional Power Grid Partitioning to Promote Distributed Renewable Energy Consumption

With the large-scale development and utilization of renewable energy,industrial flexible loads,as a kind of loadside resource with strong regulation ability,provide new opportunities for the research on renewable energy consumption problem in power systems.This paper proposes a two-layer active power optimization model based on industrial flexible loads for power grid partitioning,aiming at improving the line over-limit problem caused by renewable energy consumption in power grids with high proportion of renewable energy,and achieving the safe,stable and economical operation of power grids.Firstly,according to the evaluation index of renewable energy consumption characteristics of line active power,the power grid is divided into several partitions,and the interzone tie lines are taken as the optimization objects.Then,on the basis of partitioning,a two-layer active power optimization model considering the power constraints of industrial flexible loads is established.The upper-layer model optimizes the planned power of the inter-zone tie lines under the constraint of the minimum peak-valley difference within a day;the lower-layer model optimizes the regional source-load dispatching plan of each resource in each partition under the constraint of theminimumoperation cost of the partition,so as to reduce the line overlimit phenomenon caused by renewable energy consumption and save the electricity cost of industrial flexible loads.Finally,through simulation experiments,it is verified that the proposed model can effectively mobilize industrial flexible loads to participate in power grid operation and improve the economic stability of power grid.

Modification of constitutive model and evolution of activation energy on 2219 aluminum alloy during warm deformation process

To investigate the flow behavior of 2219 Al alloy during warm deformation, the thermal compression test was conducted in the temperature range of 483-573 K and the strain rate range of 0.001-5 s^-1 on a Gleeble-3500 thermomechanical simulation unit. The true stress-true strain curves obtained showed that the flow stress increased with the decrease in temperature and/or the increase in strain rate and the softening mechanism primarily proceeded via dynamic recovery. The modification on the conventional Arrhenius-type constitutive model approach was made, the material variables and activation energy were determined to be dependent on the deformation parameters. The modified flow stresses were found to be in close agreement with the experimental values. Furthermore, the activation energy obtained under different deformation conditions showed that it decreased with the rise in temperature and/or strain rate, and was also affected by the coupled effect of strain and strain rate.

Determination of the Apparent Activation Energy of Concrete Carbonation

Accelerated carbonation experiments about the development of carbonation rates of ordinary Portland cement concrete under different artificial climates were carried out. Six water cement ratios and six climate condition combinations of temperature and relative humidity were used. Results indicate that changes of concrete carbonation rate with environmental temperature agree the Arrhenius law well, which suggests concrete carbonation rate has obvious dependence on temperature. The higher the temperature is, the more quickly the concrete carbonates, and at the same time it is also affected by environmental relative humidity. Thereafter, the apparent activation energy Ea of concrete carbonation reaction was obtained, ranging from 16.8 to 20.6 kJ/mol corresponding 0.35-0.74 water cement ratio, and lower water cement ratio will cause the apparent activation energy increase. Concrete carbonation rates will increase 1.1-1.69 times as temperature increase every 10 ℃ at the temperature range of 10 to 60 ℃.

Apparent Activation Energy of Concrete in Early Age Determined by Adiabatic Test

The apparent activation energy of concrete in early age was determined by adiabatic temperature rise test with different initial temperatures. The influence of mineral admixtures such as fly ash, slag and silica fume on the apparent activation energy of concrete was investigated. The equivalent age that expresses the maturity of concrete was calculated to evaluate the cracking risk of concrete in structures. The results reveal that a substitution of 20% fly ash for Portland cement obviously decreases the apparent activation energy of concrete, however, a substitution of 10% silica fume for Portland cement increases the apparent activation. Finite element method analysis of a simulating concrete wall shows that the concrete containing 20% fly ash has the lowest cracking risk.

Effect of REs(Y,Nd)addition on high temperature oxidation kinetics,oxide layer characteristic and activation energy of AZ80 alloy

The oxidation behaviors of AZ80,AZ8O-0.32 Y and AZ8O-0.38 Nd(wt.%)alloys were researched at 413℃,420℃,427v and 433℃for up to 6 h in air environment via a high precision analytical balance,a laser confocal microscope,differential scanning calorimeter(DSC)analysis,X-ray diffraction(XRD)analysis,scanning electron microscope(SEM)observation,and X-ray photoelectron spectroscopy(XPS)analysis.The results show that the weight gain and oxidation rate of AZ80 are reduced significantly,the initiation form and propagation of cracks in oxide layer are changed.Compact and protective oxide layer forms on alloy surface with Y or Nd addition.And the activation energies of AZ80,AZ80-0.32Y and AZ8O-0.38Nd alloys calculated via Arrhenius equation are 82.556 kJ/mol,177.148kJ/mol and 136.738 kJ/mol,respectively.

Calculation of Apparent Activation Energy of Coal Oxidation at Low Temperatures by Measuring CO Yield

By analyzing previous studies on activation energy of coal oxidation at low temperatures, a theoretical calculation model of apparent activation energy is established. Yield of CO is measured by using the characteristic detector of coal oxidation at 30-90 ℃. The impact of parameters, such as airflow and particle size, on activation energies is analyzed. Finally, agreement was obtained between activation energies and the dynamic oxygen absorbed in order to test the accuracy of the model. The results show that： 1） a positive exponential relation between concentration of CO and temperature in the process of the experiment is obtained： increases are almost identical and the initial CO is low; 2） the apparent activation energies increase gradually with the sizes of particle at the same airflow, but the gradients increase at a decreasing rate; 3） the apparent activation energies increase linearly with airflow. For the five coal particles, the differences among the energies are relatively high when the airflow was low, but the differences were low when the airflow was high; 4） the optimum sizes of particle, 0.125-0.25 ram, and the optimum volume of airflow, 100 mL/min, are determined from the model; 5） the apparent activation energies decrease with an increase in oxygen absorbed. A negative exponential relation between the two is obtained,

Activation Energy for Superplastic Flow Above Critical Temperature of Die Steels

Some commercial cold working die steels C.,Cr15 and CrWMn with ultra fine grain size were chosen as tested materials to research the activation energy for superplastic flow at different temperatures and strain rates above critical temperature. Based on the Arrhenius equation, the activation energy for superplastic flow is evaluated. The activation energy at constant strain rate is estimated by the logσ, vs 1/T relationship. The results show that the ac tivation energy is usually small under the conditions of optimal flow. The characteristics of superplastic deformation of steels above the critical temperature were also analyzed.

Magneto-hydrodynamic flow of squeezed fluid with binary chemical reaction and activation energy

The present exploration is conducted to describe the motion of viscous fluid embedded in squeezed channel under the applied magnetics effects.The processes of heat and mass transport incorporate the temperature-dependent binary chemical reaction with modified Arrhenius theory of activation energy function which is not yet disclosed for squeezing flow mechanism.The flow,heat and mass regime are exposed to be governed via dimensionless,highly non-linear,ordinary differential equations (ODEs) under no-slip walls boundary conditions.A well-tempered analytical convergent procedure is adopted for the solutions of boundary value problem.A detailed study is accounted through graphs in the form of flow velocity field,temperature and fluid concentration distributions for various emerging parameters of enormous interest.Skin-friction,Nusselt and Sherwood numbers have been acquired and disclosed through plots.The results indicate that fluid temperature follows an increasing trend with dominant dimensionless reaction rate σ and activation energy parameter E.However,an increment in σ and E parameters is found to decline in fluid concentration.The current study arises numerous engineering and industrial processes including polymer industry,compression and injection shaping,lubrication system,formation of paper sheets,thin fiber,molding of plastic sheets.In the area of chemical engineering,geothermal engineering,cooling of nuclear reacting,nuclear or chemical system,bimolecular reactions,biochemical process and electrically conducting polymeric flows can be controlled by utilizing magnetic fields.Motivated by such applications,the proposed study has been developed.

Assessment of the apparent activation energies for gas/solid reactions—carbonate decomposition

The guidelines for assessing the apparent activation energies of gas/solidreactions have been proposed based on the experimental results from literatures. In CO_2 free inletgas flow, CaCO_3 decomposition between 950 and 1250 K with thin sample layer could be controlled bythe interfacial chemical reaction with apparent activation energy E = (215+-10) KJ/mol and E=(200+-10) kJ/mol at T = 813 to 1020 K, respectively. With relatively thick sample layer between 793and 1273 K, the CaCO_3 decomposition could be controlled by one or more steps involvingself-cooling, nucleation, intrinsic diffusion and heat transfer of gases, and E could vary between147 and 190 kJ/mol. In CO_2 containing inlet gas flow (5 percent-100 percent of CO_2), E wasdetermined to be varied from 949 to 2897 kJ/mol. For SrCO_3 and BaCO_3 decompositions controlled bythe interfacial chemical reaction, E was (213+-15) kJ/mol (1000-1350K) and (305+-15) kJ/mol(1260-1400 K), respectively