Measurement of the high energyγ-rays from heavy ion reactions usingČerenkov detector

The energetic bremsstrahlung photons up to 100 MeV produced in heavy ion collisions can be used as a sensitive probe for short-range correlation in atomic nuclei. The energy of the γ-rays can be measured by collecting the Čerenkov light in the medium induced by the fast electrons generated in the Compton scattering or electromagnetic shower of the incident γray. Two types of detectors based on pure water and lead glass as sensitive materials were designed for this purpose. The γresponse and optical photon propagation in the detectors were simulated based on electromagnetic and optical processes in Geant4. The inherent energy resolutions of 0.022(4) + 0.51(2)∕E^(1/2)_(γ) for water and 0.0026(3) + 0.446(3)∕E^(1/2)_(γ) for lead glass were obtained. The geometry sizes of the lead glass and water were optimized to 30 cm × 30 cm × 30 cm and 60 cm × 60 cm ×120 cm, respectively, to detect high-energy γ-rays at 160 MeV. The Hough transform method was applied to reconstruct the direction of the incident γ-rays, providing the ability to experimentally distinguish the high-energy γ-rays produced in the reactions on the target from random background cosmic-ray muons.

Highly Active Interfacial Sites in SFT-SnO_(2) Heterojunction Electrolyte for Enhanced Fuel Cell Performance via Engineered Energy Bands:Envisioned Theoretically and Experimentally

Extending the ionic conductivity is the pre-requisite of electrolytes in fuel cell technology for high-electrochemical performance.In this regard,the introduction of semiconductor-oxide materials and the approach of heterostructure formation by modulating energy bands to enhance ionic conduction acting as an electrolyte in fuel cell-device.Semiconductor(n-type;SnO_(2))plays a key role by introducing into p-type SrFe_(0.2)Ti_(0.8)O_(3-δ)(SFT)semiconductor perovskite materials to construct p-n heterojunction for high ionic conductivity.Therefore,two different composites of SFT and SnO_(2)are constructed by gluing p-and n-type SFT-SnO_(2),where the optimal composition of SFT-SnO_(2)(6∶4)heterostructure electrolyte-based fuel cell achieved excellent ionic conductivity 0.24 S cm^(-1)with power-output of 1004 mW cm^(-2)and high OCV 1.12 V at a low operational temperature of 500℃.The high power-output and significant ionic conductivity with durable operation of 54 h are accredited to SFT-SnO_(2)heterojunction formation including interfacial conduction assisted by a built-in electric field in fuel cell device.Moreover,the fuel conversion efficiency and considerable Faradaic efficiency reveal the compatibility of SFT-SnO_(2)heterostructure electrolyte and ruled-out short-circuiting issue.Further,the first principle calculation provides sufficient information on structure optimization and energy-band structure modulation of SFT-SnO_(2).This strategy will provide new insight into semiconductor-based fuel cell technology to design novel electrolytes.

Highly Flexible Graphene-Film-Based Rectenna for Wireless Energy Harvesting

Herein,we report the design,fabrication,and performance of two wireless energy harvesting devices based on highly flexible graphene macroscopic films(FGMFs).We first demonstrate that benefiting from the high conductivity of up to 1×10^(6)S m^(-1)and good resistive stability of FGMFs even under extensive bending,the FGMFs-based rectifying circuit(GRC)exhibits good flexibility and RF-to-DC efficiency of 53%at 2.1 GHz.Moreover,we further expand the application of FGMFs to a flexible wideband monopole rectenna and a 2.45 GHz wearable rectenna for harvesting wireless energy.The wideband rectenna at various bending conditions produces a maximum conversion efficiency of 52%,46%,and 44%at the 5th Generation(5G)2.1 GHz,Industrial Long-Term Evolution(LTE)2.3 GHz,and Scientific Medical(ISM)2.45 GHz,respectively.A 2.45 GHz GRC is optimized and integrated with an AMC-backed wearable antenna.The proposed 2.45 GHz wearable rectenna shows a maximum conversion efficiency of 55.7%.All the results indicate that the highly flexible graphene-film-based rectennas have great potential as a wireless power supplier for smart Internet of Things(loT)applications.

Multilevel carbon architecture of subnanoscopic silicon for fast‐charging high‐energy‐density lithium‐ion batteries

Silicon(Si)is widely used as a lithium‐ion‐battery anode owing to its high capacity and abundant crustal reserves.However,large volume change upon cycling and poor conductivity of Si cause rapid capacity decay and poor fast‐charging capability limiting its commercial applications.Here,we propose a multilevel carbon architecture with vertical graphene sheets(VGSs)grown on surfaces of subnanoscopically and homogeneously dispersed Si–C composite nanospheres,which are subsequently embedded into a carbon matrix(C/VGSs@Si–C).Subnanoscopic C in the Si–C nanospheres,VGSs,and carbon matrix form a three‐dimensional conductive and robust network,which significantly improves the conductivity and suppresses the volume expansion of Si,thereby boosting charge transport and improving electrode stability.The VGSs with vast exposed edges considerably increase the contact area with the carbon matrix and supply directional transport channels through the entire material,which boosts charge transport.The carbon matrix encapsulates VGSs@Si–C to decrease the specific surface area and increase tap density,thus yielding high first Coulombic efficiency and electrode compaction density.Consequently,C/VGSs@Si–C delivers excellent Li‐ion storage performances under industrial electrode conditions.In particular,the full cells show high energy densities of 603.5 Wh kg^(−1)and 1685.5 Wh L^(−1)at 0.1 C and maintain 80.7%of the energy density at 3 C.

Particle Size Optimization of Thermochemical Salt Hydrates for High Energy Density Thermal Storage

Thermal energy storage(TES)solutions offer opportunities to reduce energy consumption,greenhouse gas emissions,and cost.Specifically,they can help reduce the peak load and address the intermittency of renewable energy sources by time shifting the load,which are critical toward zero energy buildings.Thermochemical materials(TCMs)as a class of TES undergo a solid-gas reversible chemical reaction with water vapor to store and release energy with high storage capacities(600 kWh m^(-3))and negligible self-discharge that makes them uniquely suited as compact,stand-alone units for daily or seasonal storage.However,TCMs suffer from instabilities at the material(salt particles)and reactor level(packed beds of salt),resulting in poor multi-cycle efficiency and high-levelized cost of storage.In this study,a model is developed to predict the pulverization limit or Rcrit of various salt hydrates during thermal cycling.This is critical as it provides design rules to make mechanically stable TCM composites as well as enables the use of more energy-efficient manufacturing process(solid-state mixing)to make the composites.The model is experimentally validated on multiple TCM salt hydrates with different water content,and effect of Rcrit on hydration and dehydration kinetics is also investigated.

3D printing encouraging desired in-situ polypyrrole seed-polymerization for ultra-high energy density supercapacitors

The tireless pursuit of supercapacitors with high energy density entails the parallel advancement of wellsuited electrode materials and elaborately engineered architectures.Polypyrrole(PPy)emerges as an exceedingly conductive polymer and a prospective pseudocapacitive materials for supercapacitors,yet the inferior cyclic stability and unpredictable polymerization patterns severely impede its real-world applicability.Here,for the first time,an innovative seed-induced in-situ polymerization assisted 3D printing strategy is proposed to fabricate PPy-reduced graphene oxide/poly(vinylidene difluoride-cohexafluoropropylene)(PVDF-HFP)(PPy-rGO/PH)electrodes with controllable polymerization behavior and exceptional areal mass loading.The preferred active sites uniformly pre-planted on the 3D-printed graphene substrates serve as reliable seeds to induce efficient polypyrrole deposition,achieving an impressive mass loading of 185.6 mg cm^(-2)(particularly 79.2 mg cm^(-2)for polypyrrole)and a superior areal capacitance of 25.2 F cm^(-2)at 2 mA cm^(-2)for a 12-layer electrode.In agreement with theses appealing features,an unprecedented areal energy density of 1.47 mW h cm^(-2)for a symmetrical device is registered,a rarely achieved value for other PPy/rGO-based supercapacitors.This work highlights a promising route to preparing high energy density energy storage modules for real-world applications.

"Win-Win"Scenario of High Energy Density and Long Cycling Life in a Novel Na_(3.9)MnCr_(0.9)Zr_(0.1)(PO_(4))_(3)Cathode

The development of high-energy and long-lifespan NASICON-type cathode materials for sodium-ion batteries has always been a research hotspot but a daunting challenge.Although Na_(4)MnCr(PO_(4))_(3)has emerged as one of the most promising high-energy-density cathode materials owing to its three-electron reactions,it still suffers from serious structural distortion upon repetitive charge/discharge processes caused by the Jahn-Teller active Mn^(3+).Herein,the selective substitution of Cr by Zr in Na_(4)MnCr(PO_(4))_(3)was explored to enhance the structural stability,due to the pinning effect of Zr ions and the≈2.9-electron reactions,as-prepared Na_(3.9)MnCr_(0.9)Zr_(0.1)(PO_(4))_(3)/C delivers a high capacity retention of 85.94%over 500 cycles at 5 C and an ultrahigh capacity of 156.4 mAh g^(-1)at 0.1 C,enabling the stable energy output as high as 555.2 Wh kg^(-1).Moreover,during the whole charge/discharge process,a small volume change of only 6.7%was verified by in situ X-ray diffraction,and the reversible reactions of Cr^(3+)/Cr^(4+),Mn^(3+)/Mn^(4+),and Mn^(2+)/Mn^(3+)redox couples were identified via ex situ X-ray photoelectron spectroscopy analyses.Galvanostatic intermittent titration technique tests and density functional theory calculations further demonstrated the fast reaction kinetics of the Na_(3.9)MnCr_(0.9)Zr_(0.1)(PO_(4))_(3)/C electrode.This work offers new opportunities for designing high-energy and high-stability NASICON cathodes by ion doping.

High energy density in ultra-thick and flexible electrodes enabled by designed conductive agent/binder composite

Thick electrodes can increase incorporation of active electrode materials by diminishing the proportion of inactive constituents,improving the overall energy density of batteries.However,thick electrodes fabricated using the conventional slurry casting approach frequently exhibit an exacerbated accumulation of carbon additives and binders on their surfaces,invariably leading to compromised electrochemical properties.In this study,we introduce a designed conductive agent/binder composite synthesized from carbon nanotube and polytetrafluoroethylene.This agent/binder composite facilitates production of dry-process-prepared ultra-thick electrodes endowed with a three-dimensional and uniformly distributed percolative architecture,ensuring superior electronic conductivity and remarkable mechanical resilience.Using this approach,ultra-thick LiCoO_(2)(LCO) electrodes demonstrated superior cycling performance and rate capabilities,registering an impressive loading capacity of up to 101.4 mg/cm^(2),signifying a 242% increase in battery energy density.In another analytical endeavor,time-of-flight secondary ion mass spectroscopy was used to clarify the distribution of cathode electrolyte interphase(CEI) in cycled LCO electrodes.The results provide unprecedented evidence explaining the intricate correlation between CEI generation and carbon distribution,highlighting the intrinsic advantages of the proposed dry-process approach in fine-tu ning the CEI,with excellent cycling performance in batteries equipped with ultra-thick electrodes.

Mussel-inspired PTW@PDA composites for developing high-energy gun propellants with reduced erosion and enhanced mechanical strength

The severe erosion and inadequate mechanical strength are prominent challenges for high-energy gun propellants.To address it,novel PTW@PDA composites was prepared by polydopamine(PDA)-modifying onto potassium titanate whisker(PTW,K_(2)Ti_(6)O_(13)),and after was incorporated into gun propellant as erosion-reducing and mechanical-reinforcing fillers.The interfacial characterizations results indicated that as-prepared PTW@PDA composites exhibits an enhanced surface compatible with propellant matrix,thereby facilitating their dispersion into propellants more effectively than raw PTW materials.Compared to original propellants,PTW@PDA-modified propellants exhibited significant less erosion,with a Ti-Kbased protective coating being detected on the eroded steel.And 0.5 wt%and 1.0 wt%addition of PTW@PDA significantly improved impact,compressive and tensile strength of propellants.Despite the inevitably reduction in relative force,PTW@PDA slightly increase propellant burning rate while exerting little adverse impact on propellant dynamic activity.This strategy can provide a promising alternative to develop high-energy gun propellant with less erosion and more mechanical strength.

ANovel Non-Isolated Cubic DC-DC Converter with High Voltage Gain for Renewable Energy Power Generation System

In recent years,switched inductor(SL)technology,switched capacitor(SC)technology,and switched inductor-capacitor(SL-SC)technology have been widely applied to optimize and improve DC-DC boost converters,which can effectively enhance voltage gain and reduce device stress.To address the issue of low output voltage in current renewable energy power generation systems,this study proposes a novel non-isolated cubic high-gain DC-DC converter based on the traditional quadratic DC-DC boost converter by incorporating a SC and a SL-SC unit.Firstly,the proposed converter’s details are elaborated,including its topology structure,operating mode,voltage gain,device stress,and power loss.Subsequently,a comparative analysis is conducted on the voltage gain and device stress between the proposed converter and other high-gain converters.Then,a closed-loop simulation system is constructed to obtain simulation waveforms of various devices and explore the dynamic performance.Finally,an experimental prototype is built,experimental waveforms are obtained,and the experimental dynamic performance and conversion efficiency are analyzed.The theoretical analysis’s correctness is verified through simulation and experimental results.The proposed converter has advantages such as high voltage gain,low device stress,high conversion efficiency,simple control,and wide input voltage range,achieving a good balance between voltage gain,device stress,and power loss.The proposed converter is well-suited for renewable energy systems and holds theoretical significance and practical value in renewable energy applications.It provides an effective solution to the issue of low output voltage in renewable energy power generation systems.

Source-Load Coordinated Optimal Scheduling Considering the High Energy Load of Electrofused Magnesium and Wind Power Uncertainty

In fossil energy pollution is serious and the“double carbon”goal is being promoted,as a symbol of fresh energy in the electrical system,solar and wind power have an increasing installed capacity,only conventional units obviously can not solve the new energy as the main body of the scheduling problem.To enhance the systemscheduling ability,based on the participation of thermal power units,incorporate the high energy-carrying load of electro-melting magnesiuminto the regulation object,and consider the effects on the wind unpredictability of the power.Firstly,the operating characteristics of high energy load and wind power are analyzed,and the principle of the participation of electrofusedmagnesiumhigh energy-carrying loads in the elimination of obstructedwind power is studied.Second,a two-layer optimization model is suggested,with the objective function being the largest amount of wind power consumed and the lowest possible cost of system operation.In the upper model,the high energy-carrying load regulates the blocked wind power,and in the lower model,the second-order cone approximation algorithm is used to solve the optimizationmodelwithwind power uncertainty,so that a two-layer optimizationmodel that takes into account the regulation of the high energy-carrying load of the electrofused magnesium and the uncertainty of the wind power is established.Finally,the model is solved using Gurobi,and the results of the simulation demonstrate that the suggested model may successfully lower wind abandonment,lower system operation costs,increase the accuracy of day-ahead scheduling,and lower the final product error of the thermal electricity unit.

Low-S train and High-Energy KVPO_(4)F Cathode with Multifunctional Stabilizer for Advanced Potassium-Ion Batteries

KVPO_(4)F with excellent structural stability and high operating voltage has been identified as a promising cathode for potassium-ion batteries(PIBs),but limits in sluggish ion transport and severe volume change cause insufficient potassium storage capability.Here,a high-energy and low-strain KVPO_(4)F composite cathode assisted by multifunctional K_(2)C_(4)O_(4)electrode stabilizer is exquisitely designed.Systematical electrochemical investigations demonstrate that this composite cathode can deliver a remarkable energy density up to 530 Wh kg^(-1)with 142.7 mAh g^(-1)of reversible capacity at 25 mA g^(-1),outstanding rate capability of 70.6 mAh g^(-1)at 1000 mA g^(-1),and decent cycling stability.Furthermore,slight volume change(~5%)and increased interfacial stability with thin and even cathode-electrolyte interphase can be observed through in situ and ex situ characterizations,which are attributed to the synergistic effect from in situ potassium compensation and carbon deposition through self-sacrificing K_(2)C_(4)O_(4)additive.Moreover,potassium-ion full cells manifest significant improvement in energy density and cycling stability.This work demonstrates a positive impact of K_(2)C_(4)O_(4)additive on the comprehensive electrochemical enhancement,especially the activation of high-voltage plateau capacity and provides an efficient strategy to enlighten the design of other high-voltage cathodes for advanced high-energy batteries.

A high-entropy-designed cathode with V^(5+)-V^(2+) multi-redox for high energy density sodium-ion batteries

Na_(3)V_(2)(PO_(4))_(3)(NVP)is gifted with fast Na^(+)conductive NASICON structure.But it still suffers from low electronic conductivity and inadequate energy density.Herein,a high-entropy modification strategy is realized by doping V^(3+)site with Ga^(3+)/Cr^(3+)/Al^(3+)/Fe^(3+)/In^(3+)simultaneously(i.e.Na_(3)V_(2-x)(GaCrAlFeIn)_x(PO_(4))_(3);x=0,0.04,0.06,and 0.08)to stimulate the V^(5+)■V^(2+)reversible multi-electron redox.Such configuration high-entropy can effectively suppress the structural collapse,enhance the redox reversibility in high working voltage(4.0 V),and optimize the electronic induced effect.The in-situ X-ray powder diffraction and in-situ electrochemical impedance spectroscopy tests efficaciously confirm the robust structu ral recovery and far lower polarization throughout an entire charge-discharge cycle during 1.6-4.3 V,respectively.Moreover,the density functional theory calculations clarify the stronger metallicity of high-entropy electrode than the bare that is derived from the more mobile free electrons surrounding the vicinity of Fermi level.By grace of high-entropy design and multi-electron transfer reactions,the optimal Na_(3)V_(1.7)(GaCrAlFeIn)_(0.06)(PO_(4))_(3)can exhibit perfect cycling/rate performances(90.97%@5000 cycles@30 C;112 mA h g^(-1)@10 C and 109 mA h g^(-1)@30 C,2.0-4.3 V).Furthermore,it can supply ultra-high185 mA h g^(-1)capacity with fa ntastic energy density(522 W h kg^(-1))in half-cells(1.4-4.3 V),and competitive capacity(121 mA h g^(-1))as well as energy density(402 W h kg^(-1))in full-cells(1.6-4.1 V),demonstrating enormous application potential for sodium-ion batteries.

A Study on the Learning Progressions of Understanding the Core Concepts of Kinetic Energy in High School

Learning progressions divide the logical system of a subject into ordered and continuously developing levels that are suitable for the cognitive development level of students,which plays an important role in understanding students’learning process.This paper focuses on the theme of“kinetic energy”in high school physics as the research object.Firstly,the concept map was used to represent the relationship between knowledge,and then five core concepts were selected based on the opinions of high school teachers.Secondly,the test tools were compiled and tested based on the relevant test questions.Finally,the paper analyzed the results based on the Rasch model,clarified students’cognitive development level of“kinetic energy”and constructed the learning progressions of“kinetic energy”based on the logical order of subject knowledge.The research provides theoretical and methodological support for the study of other subjects and learning progressions,and provides a valuable reference for high school teachers to effectively carry out the instruction of“kinetic energy.”

Nonlinear Violence in Nonlinear Oscillations at High Energy

This paper focuses on the characteristics of solutions of nonlinear oscillatory systems in the limit of very high oscillation energy, E;specifically, systems, in which the nonlinear driving force grows with energy much faster for x(t) close to the turning point, a(E), than at any position, x(t), that is not too close to a(E). This behavior dominates important aspects of the solutions. It will be called “nonlinear violence”. In the vicinity of a turning point, the solution of a nonlinear oscillatory systems that is affected by nonlinear violence exhibits the characteristics of boundary-layer behavior (independently of whether the equation of motion of the system can or cannot be cast in the traditional form of a boundary-layer problem.): close to a(E), x(t) varies very rapidly over a short time interval (which vanishes for E → ∞). In traditional boundary layer systems this would be called the “inner” solution. Outside this interval, x(t) soon evolves into a moderate profile (e.g. linear in time, or constant)—the “outer” solution. In (1 + 1)-dimensional nonlinear energy-conserving oscillators, if the solution is reflection-invariant, nonlinear violence determines the characteristics of the whole solution. For large families of nonlinear oscillatory systems, as E → ∞, the solutions for x(t) tend to common, indistinguishable profiles, such as periodic saw-tooth profiles or step-functions. If such profiles are observed experimentally in high-energy oscillations, it may be difficult to decipher the dynamical equations that govern the motion. The solution of motion in a central field with a non-zero angular momentum exhibits extremely fast rotation around a turning point that is affected by nonlinear violence. This provides an example for the possibility of interesting phenomena in (1 + 2)-dimensional oscillatory systems.

A review on the high energy oxidizer ammonium dinitramide:Its synthesis,thermal decomposition,hygroscopicity,and application in energetic materials

Ammonium dinitramide(ADN)is considered as a potential substitute for ammonium perchlorate in energetic materials due to its high density,positive oxygen balance,and halogen-free characteristics.However,its application has been severely limited because of its strong hygroscopicity,difficult storage,and incompatibility with isocyanate curing agents.In order to better bloom the advantages of the highly energetic and environment-friendly ADN in the fields of energetic materials,an in-depth analysis of the current situation and discussion of key research points are particularly important.In this paper,a detailed overview on the synthesis,thermal decomposition,hygroscopic mechanism,and antihygroscopicity of ADN has been discussed,its application in powdes and explosives are also presented,and its future research directions are proposed.

Fluorinated soft carbon as an ultra-high energy density potassium-ion battery cathode enabled by a ternary phase K_(x)FC

Fluorinated carbons(CFx)have been widely applied as lithium primary batteries due to their ultra-high energy density.It will be a great promise if CFx can be rechargeable.In this study,we rationally tune the C-F bond strength for the alkaline intercalated CFx via importing an electronegative weaker element K instead of Li.It forms a ternary phase K_(x)FC instead of two phases(LiF+C)in lithium-ion batteries.Meanwhile,we choose a large layer distance and more defects CFx,namely fluorinated soft carbon,to accommodate K.Thus,we enable CFx rechargeable as a potassium-ion battery cathode.In detail fluorinated soft carbon CF_(1.01) presents a reversible specific capacity of 339 mA h g^(-1)(797 Wh kg^(-1))in the 2nd cycle and maintains 330 mA h g^(-1)(726 Wh kg^(-1))in the 15th cycle.This study reveals the importance of tuning chemical bond stability using different alkaline ions to endow batteries with rechargeability.This work provides good references for focusing on developing reversible electrode materials from popular primary cell configurations.

Spontaneous local redox reaction to passivate CNTs as lightweight current collector for high energy density lithium ion batteries

Extensive usage of highly conductive carbon materials with large specific surface area(e.g.,carbon nanotubes,CNTs)in lithium ion batteries(LIBs),especially as current collector of anodes,suffers from low initial coulombic efficiency(ICE),large interfacial resistance,and severe embrittlement,as the large specific surface area often results in severe interfacial decomposition of the electrolyte and the formation of thick and fluffy solid electrolyte interphase(SEI)during cycling of LIBs.Herein,we demonstrate that when the CNT-based current collector and Na foil(which are being stacked intimately upon each other)are being placed in Na+-based organic electrolyte,local redox reaction between the Na foil and the electrolyte would occur spontaneously,generating a thin and homogeneous NaF-based passivating layer on the CNTs.More importantly,we found that owing to the weak solvation behaviors of Na+in the organic electrolyte,the resulting passivation layer,which is rich in NaF,is thin and dense;when used as the anode current collector in LIBs,the pre-existing passivating layer can function effectively in isolating the anode from the solvated Li+,thus suppressing the formation of bulky SEI and the destructive intercalation of solvated Li+.The relevant half-cell(graphite as anode)exhibits a high ICE of 92.1%;the relevant pouch cell with thus passivated CNT film as current collectors for both electrodes(LiCoO_(2)as cathode,graphite as anode)displays a high energy density of 255 Wh kg^(-1),spelling an increase of 50%compared with that using the conventional metal current collectors.

The second fusion of laser and aerospace-an inspiration for high energy lasers

Since the first laser was invented,the pursuit of high-energy lasers(HELs)has always been enthusiastic.The first revolution of HELs was pushed by the fusion of laser and aerospace in the 1960s,with the chemical rocket engines giving fresh impetus to the birth of gas flow and chemical lasers,which finally turned megawatt lasers from dream into reality.Nowadays,the development of HELs has entered the age of electricity as well as the rocket engines.The properties of current electric rocket engines are highly consistent with HELs’goals,including electrical driving,effective heat dissipation,little medium consumption and extremely light weight and size,which inspired a second fusion of laser and aerospace and motivated the exploration for potential HELs.As an exploratory attempt,a new configuration of diode pumped metastable rare gas laser was demonstrated,with the gain generator resembling an electric rocket-engine for improved power scaling ability.

New carbon-nitrogen-oxygen compounds as high energy density materials

Molecular crystals are complex systems exhibiting various crystal structures,and accurately modeling the crystal structures is essential for understanding their physical behaviors under high pressure.Here,we perform an extensive structure search of ternary carbon-nitrogen-oxygen(CNO)compound under high pressure with the CALYPSO method and first principles calculations,and successfully identify three polymeric CNO compounds with Pbam,C2/m and I4m2symmetries under 100 GPa.More interestingly,these structures are also dynamically stable at ambient pressure,and are potential high energy density materials(HEDMs).The energy densities of Pbam,C2/m and I4m2 phases of CNO are about2.30 kJ/g,1.37 kJ/g and 2.70 kJ/g,respectively,with the decompositions of graphitic carbon and molecular carbon dioxide andα-N(molecular N_(2))at ambient pressure.The present results provide in-depth insights into the structural evolution and physical properties of CNO compounds under high pressures,which offer crucial insights for designs and syntheses of novel HEDMs.