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.

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.

Cooperative activation of sodium channels for downgrading the energy efficiency in neuronal information processing

The Hodgkin–Huxley model assumes independent ion channel activation,although mutual interactions are common in biological systems.This raises the problem why neurons would favor independent over cooperative channel activation.In this study,we evaluate how cooperative activation of sodium channels affects the neuron’s information processing and energy consumption.Simulations of the stochastic Hodgkin–Huxley model with cooperative activation of sodium channels show that,while cooperative activation enhances neuronal information processing capacity,it greatly increases the neuron’s energy consumption.As a result,cooperative activation of sodium channel degrades the energy efficiency for neuronal information processing.This discovery improves our understanding of the design principles for neural systems,and may provide insights into future designs of the neuromorphic computing devices as well as systematic understanding of pathological mechanisms for neural diseases.

Standard-state entropies and their impact on the potential-dependent apparent activation energy in electrocatalysis

The apparent activation energy,Eapp,is a common measure in thermal catalysis to discuss the activity and limiting steps of catalytic processes on solid-state materials.Recently,the electrocatalysis community adopted the concept of Eappand combined it with the Butler-Volmer theory.Certain observations though,such as potential-dependent fluctuations of Eapp,are yet surprising because they conflict with the proposed linear decrease in Eappwith increasing overpotential.The most common explanation for this finding refers to coverage changes upon alterations in the temperature or the applied electrode potential.In the present contribution,it is demonstrated that the modulation of surface coverages cannot entirely explain potential-dependent oscillations of Eapp,and rather the impact of entropic contributions of the transition states has been overlooked so far.In the case of a nearly constant surface coverage,these entropic contributions can be extracted by a dedicated combination of Tafel plots and temperature-dependent experiments.

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.

Older Adult Compendium of Physical Activities:Energy costs of human activities in adults aged 60 and older

Purpose:To describe the development of a Compendium for estimating the energy costs of activities in adults>60 years(OA Compendium).Methods:Physical activities(PAs)and their metabolic equivalent of task(MET)values were obtained from a systematic search of studies published in 4 sport and exercise databases(PubMed,Embase,SPORTDiscus(EBSCOhost),and Scopus)and a review of articles included in the 2011 Adult Compendium that measured PA in older adults.MET values were computed as the oxygen cost(VO_(2),mL/kg/min)during PA divided by 2.7 m L/kg/min(MET_(60+))to account for the lower resting metabolic rate in older adults.Results:We identified 68 articles and extracted energy expenditure data on 427 PAs.From these,we derived 99 unique Specific Activity codes with corresponding MET_(60+)values for older adults.We developed a website to present the OA Compendium MET_(60+)values:https://pacompendium.com.Conclusion:The OA Compendium uses data collected from adults>60 years for more accurate estimation of the energy cost of PAs in older adults.It is an accessible resource that will allow researchers,educators,and practitioners to find MET_(60+)values for older adults for use in PA research and practice.

Oxygen functionalization-assisted anionic exchange toward unique construction of flower-like transition metal chalcogenide embedded carbon fabric for ultra-long life flexible energy storage and conversion

The metal-organic framework(MOF)derived Ni–Co–C–N composite alloys(NiCCZ)were“embedded”inside the carbon cloth(CC)strands as opposed to the popular idea of growing them upward to realize ultrastable energy storage and conversion application.The NiCCZ was then oxygen functionalized,facilitating the next step of stoichiometric sulfur anion diffusion during hydrothermal sulfurization,generating a flower-like metal hydroxysulfide structure(NiCCZOS)with strong partial implantation inside CC.Thus obtained NiCCZOS shows an excellent capacity when tested as a supercapacitor electrode in a three-electrode configuration.Moreover,when paired with the biomass-derived nitrogen-rich activated carbon,the asymmetric supercapacitor device shows almost 100%capacity retention even after 45,000 charge–discharge cycles with remarkable energy density(59.4 Wh kg^(-1)/263.8μWh cm^(–2))owing to a uniquely designed cathode.Furthermore,the same electrode performed as an excellent bifunctional water-splitting electrocatalyst with an overpotential of 271 mV for oxygen evolution reaction(OER)and 168.4 mV for hydrogen evolution reaction(HER)at 10 mA cm−2 current density along with 30 h of unhinged chronopotentiometric stability performance for both HER and OER.Hence,a unique metal chalcogenide composite electrode/substrate configuration has been proposed as a highly stable electrode material for flexible energy storage and conversion applications.

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.

A Distributionally Robust Optimization Scheduling Model for Regional Integrated Energy Systems Considering Hot Dry Rock Co-Generation

Hot dry rock(HDR)is rich in reserve,widely distributed,green,low-carbon,and has broad development potential and prospects.In this paper,a distributionally robust optimization(DRO)scheduling model for a regionally integrated energy system(RIES)considering HDR co-generation is proposed.First,the HDR-enhanced geothermal system(HDR-EGS)is introduced into the RIES.HDR-EGS realizes the thermoelectric decoupling of combined heat and power(CHP)through coordinated operation with the regional power grid and the regional heat grid,which enhances the system wind power(WP)feed-in space.Secondly,peak-hour loads are shifted using price demand response guidance in the context of time-of-day pricing.Finally,the optimization objective is established to minimize the total cost in the RIES scheduling cycle and construct a DRO scheduling model for RIES with HDR-EGS.By simulating a real small-scale RIES,the results show that HDR-EGS can effectively promote WP consumption and reduce the operating cost of the system.

Recent advances in graphene-based phase change composites for thermal energy storage and management

Energy storage and conservation are receiving increased attention due to rising global energy demands.Therefore,the development of energy storage materials is crucial.Thermal energy storage(TES)systems based on phase change materials(PCMs)have increased in prominence over the past two decades,not only because of their outstanding heat storage capacities but also their superior thermal energy regulation capability.However,issues such as leakage and low thermal conductivity limit their applicability in a variety of settings.Carbon-based materials such as graphene and its derivatives can be utilized to surmount these obstacles.This study examines the recent advancements in graphene-based phase change composites(PCCs),where graphene-based nanostructures such as graphene,graphene oxide(GO),functionalized graphene/GO,and graphene aerogel(GA)are incorporated into PCMs to substantially enhance their shape stability and thermal conductivity that could be translated to better storage capacity,durability,and temperature response,thus boosting their attractiveness for TES systems.In addition,the applications of these graphene-based PCCs in various TES disciplines,such as energy conservation in buildings,solar utilization,and battery thermal management,are discussed and summarized.

Advances in Triboelectric Nanogenerators for Blue Energy Harvesting and Marine Environmental Monitoring

Blue energy,which includes rainfall,tidal current,wave,and water-flow energy,is a promising renewable resource,although its exploitation is limited by current technologies and thus remains low.This form of energy is mainly harvested by electromagnetic generators(EMGs),which generate electricity via Lorenz force-driven electron flows.Triboelectric nano genera tors(TENGs)and TENG networks exhibit superiority over EMGs in low-frequency and high-entropy energy harvesting as a new approach for blue energy harvesting.A TENG produces electrical outputs by adopting the mechanism of Maxwell’s displacement current.To date,a series of research efforts have been made to optimize the structure and performance of TENGs for effective blue energy harvesting and marine environmental applications.Despite the great progress that has been achieved in the use of TENGs in this context so far,continuous exploration is required in energy conversion,device durability,power management,and environmental applications.This review reports on advances in TENGs for blue energy harvesting and marine environmental monitoring.It introduces the theoretical foundations of TENGs and discusses advanced TENG prototypes for blue energy harvesting,including TENG structures that function in freestanding and contact-separation modes.Performance enhancement strategies for TENGs intended for blue energy harvesting are also summarized.Finally,marine environmental applications of TENGs based on blue energy harvesting are discussed.

Energy dissipation mechanism and ballistic characteristic optimization in foam sandwich panels against spherical projectile impact

This study systematically examines the energy dissipation mechanisms and ballistic characteristics of foam sandwich panels(FSP)under high-velocity impact using the explicit non-linear finite element method.Based on the geometric topology of the FSP system,three FSP configurations with the same areal density are derived,namely multi-layer,gradient core and asymmetric face sheet,and three key structural parameters are identified:core thickness(t_(c)),face sheet thickness(t_(f))and overlap face/core number(n_(o)).The ballistic performance of the FSP system is comprehensively evaluated in terms of the ballistic limit velocity(BLV),deformation modes,energy dissipation mechanism,and specific penetration energy(SPE).The results show that the FSP system exhibits a significant configuration dependence,whose ballistic performance ranking is:asymmetric face sheet>gradient core>multi-layer.The mass distribution of the top and bottom face sheets plays a critical role in the ballistic resistance of the FSP system.Both BLV and SPE increase with tf,while the raising tcor noleads to an increase in BLV but a decrease in SPE.Further,a face-core synchronous enhancement mechanism is discovered by the energy dissipation analysis,based on which the ballistic optimization procedure is also conducted and a design chart is established.This study shed light on the anti-penetration mechanism of the FSP system and might provide a theoretical basis for its engineering application.

Renewable Energy: Prospects and Challenges in Bangladesh

Among expert scientists and politicians, there is increasing agreement that it is absolutely necessary to reduce the emission of greenhouse gas (GHG) to lessen the severity of climate change. Although little, renewable energy sources currently reduce GHG that are being emitted from the energy industries. According to the majority of long-term energy estimates, renewable energy will be a substantial addition to the supply of energy worldwide by the end of this century, as capacity of renewable energy is gradually increasing in the early decades. However, developing nations like Bangladesh are largely reliant on pricey imported energy supplies (coal, gas, and oil) that lay a heavy weight on the country’s economy. Also, air pollution growing in importance as a national and international environmental issue. Regarding the development of clean and sustainable energy, renewable energy sources seem to be among the most practical and efficient alternatives, in both Bangladesh and globally. The geographic advantages of Bangladesh allow for widespread usage of the majority of such renewable energy sources. The comparative potential and use of fossil fuels against renewable energy sources globally and in Bangladesh is explored in this review.

Zonal activation of molecular carbon dioxide and hydrogen over dual sites Ni-Co-MgO catalyst for CO_(2) methanation:Synergistic catalysis of Ni and Co species

An in-depth mechanism in zonal activation of CO_(2)and H2molecular over dual-active sites has not been revealed yet.Here,Ni-Co-MgO was rationally constructed to elucidate the CO_(2)methanation mechanism.The abundant surface nickel and cobalt components as active sites led to strong Ni-Co interaction with charge transfer from nickel to cobalt.Notably,electron-enriched Coδ-species participated in efficient chemisorption and activation of CO_(2)to generate monodentate carbonate.Simultaneously,plentiful available Ni0sites facilitated H2dissociation,thus CO_(2)and H2were smoothly activated at zones of Coδ-species and Ni0,respectively.Detailed in situ DRIFTS,quasi situ XPS,TPSR,and DFT calculations substantiated a new formate evolution mechanism via monodentate carbonate instead of traditional bidentate carbonate based on synergistic catalysis of Coδ-species and Ni0.The zonal activation of CO_(2)and H2by tuning electron behaviors of double-center catalysts can boost heterogeneous catalytic hydrogenation performance.

Using microglia-derived extracellular vesicles to capture diversity of microglial activation phenotypes following neurological injury

Microglia are one of the three glial cell populations in the central nervous system(CNS),along with astrocytes and oligodendrocytes.While microglia are unique among brain cells due to their hematologic origin and perform immune functions similar to peripheral macrophages,they are not simply macrophages of the CNS.

Heuristic Estimation of the Vacuum Energy Density of the Universe: Part II-Analysis Based on Frequency Domain Electromagnetic Radiation

In Part I of this paper, an inequality satisfied by the vacuum energy density of the universe was derived using an indirect and heuristic procedure. The derivation is based on a proposed thought experiment, according to which an electron is accelerated to a constant and relativistic speed at a distance L from a perfectly conducting plane. The charge of the electron was represented by a spherical charge distribution located within the Compton wavelength of the electron. Subsequently, the electron is incident on the perfect conductor giving rise to transition radiation. The energy associated with the transition radiation depends on the parameter L. It was shown that an inequality satisfied by the vacuum energy density will emerge when the length L is pushed to cosmological dimensions and the product of the radiated energy, and the time duration of emission is constrained by Heisenberg’s uncertainty principle. In this paper, a similar analysis is conducted with a chain of electrons oscillating sinusoidally and located above a conducting plane. In the thought experiment presented in this paper, the behavior of the energy radiated by the chain of oscillating electrons is studied in the frequency domain as a function of the length L of the chain. It is shown that when the length L is pushed to cosmological dimensions and the energy radiated within a single burst of duration of half a period of oscillation is constrained by the fact that electromagnetic energy consists of photons, an inequality satisfied by the vacuum energy density emerges as a result. The derived inequality is given by where is the vacuum energy density. This result is consistent with the measured value of the vacuum energy density, which is 5.38 × 10-10 J/m. The result obtained here is in better agreement with experimental data than the one obtained in Part I of this paper with time domain radiation.

Diagnosis of the Kinetic Energy of the“21·7”Extreme Torrential Rainfall Event in Henan Province,China

An extreme torrential rain(ETR)event occurred in Henan Province,China,during 18-21 July 2021.Based on hourly rain-gauge observations and ERA5 reanalysis data,the ETR was studied from the perspective of kinetic energy(K),which can be divided into rotational wind(V_(R))kinetic energy(K_(R)),divergent wind kinetic energy(K_(D)),and the kinetic energy of the interaction between the divergent and rotational winds(K_(RD)).According to the hourly precipitation intensity variability,the ETR process was divided into an initial stage,a rapid increase stage,and maintenance stage.Results showed that the intensification and maintenance of ETR were closely related to the upper-level K,and most closely related to the upperlevel K_(R),with a correlation coefficient of up to 0.9.In particular,the peak value of hourly rainfall intensity lagged behind the K_(R) by 8 h.Furthermore,diagnosis showed that K transformation from unresolvable to resolvable scales made the ETR increase slowly.The meridional rotational wind(u_(R))and meridional gradient of the geopotential(φ)jointly determined the conversion of available potential energy(APE)to K_(R) through the barotropic process,which dominated the rapid enhancement of K_(R) and then caused the rapid increase in ETR.The transportation of K by rotational wind consumed K_(R),and basically offset the K_(R) produced by the barotropic process,which basically kept K_(R) stable at a high value,thus maintaining the ETR.

The impact of maternal immune activation on the morphology and electrophysiological properties of postnatally-born neurons in the offspring

Pregnancy comes with a combination of physical changes and physiological immunosuppression that increases the susceptibility of women to pathogens and in turn,rises the prevalence of infectious diseases.

Experimental study on the activation of coal gasification fly ash from industrial CFB gasifiers

Coal gasification fly ash(CGFA)is an industrial solid waste from the coal circulating fluidized bed(CFB)gasification process,and it needs to be effectively disposed to achieve sustainable development of the environment.To realize the application of CGFA as a precursor of porous carbon materials,the physicochemical properties of three kinds of CGFA from industrial CFB gasifiers are analyzed.Then,the activation potential of CGFA is acquired via steam activation experiments in a tube furnace reactor.Finally,the fluidization activation technology of CGFA is practiced in a bench-scale CFB test rig,and its advantages are highlighted.The results show that CGFA is characterized by a high carbon content in the range of 54.06%–74.09%,an ultrafine particle size(d50:16.3–26.1 μm),and a relatively developed pore structure(specific surface area SSA:139.29–551.97 m^(2)·g^(-1)).The proportion of micropores in CGFA increases gradually with the coal rank.Steam activation experiments show that the pore development of CGFA mainly includes three stages:initial pore development,dynamic equilibrium between micropores and mesopores and pore collapse.The SSA of lignite fly ash(LFA),subbituminous fly ash(SBFA)and anthracite fly ash(AFA)is maximally increased by 105%,13%and 72%after steam activation;the order of the largest carbon reaction rate and decomposition ratio of steam among the three kinds of CGFA is SBFA>LFA>AFA.As the ratio of oxygen to carbon during the fluidization activation of LFA is from 0.09 to 0.19,the carbon conversion ratio increases from 14.4%to 26.8%and the cold gas efficiency increases from 6.8%to 10.2%.The SSA of LFA increases by up to 53.9%during the fluidization activation process,which is mainly due to the mesoporous development.Relative to steam activation in a tube furnace reactor,fluidization activation takes an extremely short time(seconds)to achieve the same activation effect.It is expected to further improve the activation effect of LFA by regulating the carbon conversion ratio range of 27%–35%to create pores in the initial development stage.