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.

基于EnergyPlus和Jeplus+EA联合模拟的建筑围护结构及光储系统协同优化研究

建筑本体和可再生能源系统的协同作用对于降低建筑碳排放具有重要意义.以北京某办公建筑为例,基于NSGA-Ⅱ的优化算法,以运行阶段碳排放和生命周期成本为目标函数,以热舒适为约束条件,利用EnergyPlus和Jeplus+EA软件进行联合仿真,开展建筑围护结构和光储系统的协同优化研究.结果表明:配置光储系统可较大程度降低建筑电网购电量及运行阶段碳排放,虽然生命周期成本会略有增加,但其减碳效果,大于单纯依靠围护结构性能提升的传统做法;尽可能利用建筑空间配置光伏对减少碳排放及生命周期成本都是有利的;通过软件联合模拟可实现建筑围护结构和光储系统的协同优化,且较于各自独立优化,能取得更好的设计方案.

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.

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,

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.

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.

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.

Bio-Marangoni convection flow of Casson nanoliquid through a porous medium in the presence of chemically reactive activation energy

Bioconvection research is primarily focused on the augmentation of energy and mass species,which has implications in the processes intensification,mechanical,civil,electronics,and chemical engineering branches.Advanced bioconvection technology sectors include cooling systems for electronic devices,building insulation,and geothermal nuclear waste disposal.Hence,the present investigation is mainly discoursing the impact of Marangoni convention Casson nanoliquid flow under gyrotactic microorganisms over the porous sheet.The partial differential equations(PDEs)are re-structured into ordinary differential equations(ODEs)via suitable similar variables.These ODEs are numerically solved with the help of the spectral relaxation method(SRM).The numerical outcomes are illustrated graphically for various parameters over velocity,temperature,concentration,and bioconvection profiles.Three-dimensional(3 D)views of important engineering parameters are illustrated for various parameters.The velocity of the Casson nanoliquid increases with increasing the Marangoni parameter but decreases against higher porosity parameter.The surface drag force enhances for enhancement in the Marangoni number.The rate of mass transmission is higher for reaction rate constraint but diminishes for activation energy parameter.The higher radiative values augment the rate of heat transmission.

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.

ACTIVATION ENERGY OF FeAl ALLOYS DURING SUPERPLASTIC DEFORMATION

ＡＣＴＩＶＡＴＩＯＮＥＮＥＲＧＹＯＦＦｅＡｌＡＬＬＯＹＳＤＵＲＩＮＧＳＵＰＥＲＰＬＡＳＴＩＣＤＥＦＯＲＭＡＴＩＯＮ①ＬｉＤｉｎｇｑｉａｎｇ，ＬｉｎＤｏｎｇｌｉａｎｇ（Ｔ．Ｌ．Ｌｉｎ）ＴｈｅＰｕｂｌｉｃＬａｂｏｒａｔｏｒｙｏｆＨｉｇｈＴｅｍｐｅｒａｔｕ...

Problem and Improvement of Kissinger Method──New Method on Measuring Crystallization Activation Energy of Amorphous Alloy

By measuring and analyzing the crystallization activation energy (CAE) of Fe-based amorphous alloy Fe79B16Si5 and Fe78B13Si9, it is reconfirmed and further analyzed that the conventional Kissinger method does not conform with the premise of Kissinger equation, namely, samples with different heating rates should keep a constant fraction of transformation at the exothermal peak temperature Tp of DSC thermogram. The XRD equal first peak height (EFPH) method is applied to CAE measurement of Fe-based amorphous alloy for the first time. It is shown again that the EFPH method coincides with the premise of Kissinger equation. The procedure of EFPH method is introduced in detail in this paper. The accuracy in determining CAE of amorphous alloy may be improved by applying the EFPH method. As a result, the mechanism of embrittlement of amorphous alloy may be better elucidated.

Numerical simulation for Darcy-Forchheimer 3D rotating flow subject to binary chemical reaction and Arrhenius activation energy

Three-dimensional Darcy-Forchheimer nanoliquid flow in the presence of rotating frame and activation energy is inspected.Flow is developed through linearly stretching of the surface.Convection of heat and mass exchange is given due consideration.The novel characteristics in regards to Brownian dispersion and thermophoresis are retained.The variation in partial differential framework (PDEs) to nonlinear ordinary differential framework (ODEs) is done through reasonable transformations.Governing differential frameworks have been computed in edge of NDSolve.Discussion regarding thermal field and concentration distribution for several involved parameters is pivotal part.Physical amounts like surface drag coefficients,transfer of heat and mass rates are portrayed by numeric esteems.It is noticed that impacts of porosity parameter and Forchheimer number on the thermal and concentration fields are quite similar.Both temperature and associated thermal layer thickness are enhanced for larger porosity parameter and Forchheimer number.Temperature and concentration fields exhibit similar trend for the higher values of rotational parameter.Effects of thermal and concentration Biot numbers on the temperature and concentration fields are qualitatively similar.Higher Prandtl and Schmidt numbers correspond to stronger temperature and concentration fields.Larger nondimensional activation energy,temperature difference parameter and fitted rate constant yield weaker concentration field.Brownian motion parameter for temperature and concentration has reverse effects while similar trend is observed via thermophoresis parameter.

Evaluation of Activation Energy and Thermodynamic Properties of Enzyme-Catalysed Transesterification Reactions

In this study, the activation energy and thermodynamic properties of immobilized enzyme catalysed transesterification reactions were evaluated based on the enzyme substrate transition theory. The activation energy for a enzyme catalysed biodiesel production system were found to be 4.25 (kcal/mole) for monoglyceride formation, 5.58(kcal/mole) for diglyceride formation and 5.50 (kcal/mole) for methyl ester formation respectively. The rate constants were found to be 3.2 × 1010(L/mol.sec) monoglyceride, 3.47 × 109 (L/mol.sec) for diglyceride and 3.93 × 109 (L/mol.sec) for methyl ester. Based on the present work and published literatures, the activation energy of enzyme-catalysed transesterification reactions were found to be lower than the chemical-catalysed and non-catalyzed transesterification reactions. The thermodynamic properties of immobilized enzyme-catalysed transesterification reaction were found to be Gibbs free energy (ΔG = –1.02 kcal/mol), enthalpy (ΔH = 544 cal/mol) and entropy (ΔS = 5.19 cal/Kmol).

Steadfast Energy Proficient Sensor Node Activation System in Wireless Networks Lifetime Enhancement

The wireless sensor network (WSN) is one of the budding exploring areas and fast rising fields in wireless communications. The sensor nodes in the network are generally small-size, low-cost, low-power and multi-function capabilities. Wireless sensor networks (WSNs) are used for various applications;since numerous sensor nodes are usually deployed on remote and inaccessible places, the employment and preservation should be easy and scalable. Sensor nodes in the field being run out of energy quickly has been an issue and many energy efficient routing protocols have been proposed to solve this problem and preserve the long life of the network. This paper work proposes a hierarchical based node activation routing technique which shows energy efficiency. This technique selects cluster head with highest residual energy in each communication round of transmission to the base station from the cluster heads. Hierarchical based node activation routing technique with different levels of hierarchy simulation results prolongs the lifetime of the network compared to other clustering schemes and communication rounds of simulation increase significantly.

Activation Energy of Modified Peak Shape Equations

The aim of this paper is to give some simplified expressions related to the peak shape method. The modified equations have been used to calculate the activation energy (E) of commercial thermoluminescent dosimeters (TLD), as well as of ZnO thermoluminescent material produced in laboratory;the values so determined have been compared to the values obtained using the classical expressions of the peak shape method. The modified equations proposed are as a function of peak shape parameters or the peak temperature at the maximum. This expression could be useful to obtain approximated E values in the case of complex glow curves as well, when the peaks are not well resolved but the peak temperature at the maximum may be easily determined.

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.

Effects of 4f Electron Characteristics and Alternation Valence of Rare Earths on Photosynthesis: Regulating Distribution of Energy and Activities of Spinach Chloroplast

Chloroplasts were isolated from spinach treated with taCl3, CeCl3, and NdCl3. Because of owning 4f electron characteristics and alternation valence, Ce treatment presented the highest enhancement in light absorption, energy transfer from LHC Ⅱ to PS Ⅱ, excitation energy distribution from PS Ⅰ to PS Ⅱ, and fluorescence quantum yield around 680 nm. Compared with Ce treatment, Nd treatment resulted in relatively lower enhancement in these physiological indices, as Nd did not have alternation valence. La treatment presented the lowest enhancement, as La did not have either 4f electron or alternation valence. The increase in activities of whole chain electron transport, PS ⅡDCPIP photoreduction, and oxygen evolution of chloroplasts was of the following order： Ce〉Nd 〉La〉 control. However, the photoreduction activities of spinach PS I almost did not change with La, Ce, or Nd treatments. The results suggested that 4f electron characteristics and alternation valence of rare earths had a close relationship with photosynthesis improvement.