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Chemical reaction mechanisms and models of energetic materials: A perspective

Energetic Materials Frontiers 2025年第1期6卷 129-144页

作者： Meng, Li Song, Qing-guan Yao, Chuang Zhang, Lei Pang, Si-ping School of Materials Science & Engineering Beijing Institute of Technology Beijing100081 China Institute of Applied Physics and Computational Mathematics Beijing100088 China Institute of Chemical Materials China Academy of Engineering Physics Mianyang621999 China of Chongqing School of Materials Science and Engineering Yangtze Normal University Chongqing408100 China

Energetic materials (EMs) are a kind of metastable functional materials with certain potential barriers, overcoming which can quickly release the energy stored in EMs. A thorough understanding of reaction mechanisms and accurate quantification of reaction rates are fundamental issues for optimizing energy output, ensuring hazard mitigation, and assessing the safety levels of EMs. This perspective provides an overview of research progress in chemical reaction mechanisms and models, with a particular emphasis on organic EMs and reactive metals. Organic EMs are mainly composed of carbon, hydrogen, nitrogen, and oxygen elements, enabling supersonic and self-sustaining detonation reactions capable of significant energy output. The incorporation of reactive metals like aluminum, magnesium, and boron has been recently found to augment the combustion heat and explosion temperature of EM formulations, sparking heightened research interest. This perspective first presents both EMs’ reaction mechanisms revealed via multiscale simulations and experimental methods, including thermal decomposition, shock initiation, and post combustion. Then, quantitatively characterized expressions of the physical models derived from the revealed mechanisms, including mathematical expressions like elementary and phenomenological reaction kinetic models, and emerging data-driven machine learning models, are reviewed. Finally, the view of the application, existing problems, and further development directions are outlined. © 2024 The Authors

关键词： Reaction rates

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NON-UNIQUENESS OF REGULAR SOLUTIONS FOR INCOMPRESSIBLE STATIC EULER EQUATIONS WITH GIVEN BOUNDARY CONDITIONS AND TURBULENT GLOBAL SOLUTIONS OF INCOMPRESSIBLE NAVIER-STOKES EQUATIONS

arXiv

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arXiv 2025年

作者： Han, Yongqian Institute of Applied Physics and Computational Mathematics Beijing100088 China National Key Laboratory of Computational Physics Beijing100088 China

The incompressible Navier-Stokes equations and static Euler equations are considered. We find that there exist infinite non-trivial regular solutions of incompressible static Euler equations with given boundary conditions. Moreover there exist random solutions of incompressible static Euler equations. Provided Reynolds number is large enough and time variable t goes to infinity, these random solutions of static Euler equations are the path limits of corresponding Navier-Stokes flows. But the double limits of these Navier-Stokes flows do not exist. These phenomena reveal randomness and turbulence of incompressible fluids. Therefore these solutions are called turbulent solutions. Here some typing models without Prandtl layer are *** Codes 35Q30, 76D05, 76F02, 37L20 © 2025, CC BY.

关键词： Navier Stokes equations

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Nonlinear saturation of the two-plasmon decay instability in magnetized plasmas

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Physical Review E 2025年第3期111卷 035207-035207页

作者： X. X. Li R. J. Cheng Qing Wang D. J. Liu S. Y. Lv Z. M. Huang S. T. Zhang Z. J. Chen Z. Y. Xu Institute of Applied Physics and Computational Mathematics Beijing 100094 China HEDPS Center for Applied Physics and Technology and State Key Laboratory of Nuclear Physics and Technology School of Physics Peking University Beijing 100871 China

It is shown that the Landau damping of electron plasma waves (EPWs) is significantly enhanced in a transverse magnetic field with tens of teslas due to a strong modification of the electron velocity distribution funct... 详细信息

关键词： Damping

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Performance prediction of high-energy-density material CL-20 based on FP-CL20 chemical kinetics model

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Combustion and Flame 2025年 277卷

作者： Zhang, Teng Chen, Lang Long, Yao Zhang, Bin Yang, Tuo Yang, Kun Lu, Jianying Liu, Danyang Chen, Jun Beijing Institute of Technology Beijing 100081 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 China HEDPS Center for Applied Physics and Technology and College of Engineering Peking University Beijing 100871 China

The instantaneous high-energy release characteristic of high-energy-density materials (HEDMs) renders them an essential component of high-energy propellants or explosives. Hence, the prediction of performance of HEDMs is of paramount significance for its engineering application. In this paper, using first-principle molecular dynamics approach with multi-scale shock technique, the detonation reaction process of CL-20 is studied, and the detailed chemical reaction kinetics are analyzed. Combining quantum chemical calculation, the first chemical kinetics model (FP-CL20 model) which contains 153 species and 412 elementary reactions is constructed. The pyrolysis and detonation performance of the CL-20 explosive under experimental conditions are predicted by using the FP-CL20 model. Within the framework of the approximation, the agreement of predicted key physical quantities of pyrolysis and detonation for CL-20 with the experimental results is satisfactory. FP-CL20 model also reveals that reaction N2O+NO[dbnd]NO2+N2 and CO+NO2[dbnd]NO+CO2 play key roles in the formation of N2 and CO2 under detonation. While different from detonation, NCO+NO[dbnd]N2+CO2 and NCO+NO2[dbnd]CO2+N2O are the main reactions for the formation of N2 and CO2 under pyrolysis. Within the detonation reaction zone, the oxidation of small molecular N-heterochains (L-NCNCO+OH[dbnd]NCN+HOCO) and small molecular carbon oxides (HOCO+OH[dbnd]CO2+H2O) are key reactions that affect the detonation reaction zone time. Our studies offer a novel insight into understanding the pyrolysis and detonation reaction mechanism of CL-20, also paving the way for the construction of chemical kinetics model and the performance prediction of HEDMs. © 2025 The Combustion institute

关键词： Detonation

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Near-surface fragmentation in irradiated copper under two successive shock loading: effects of local temperature re-distribution and helium bubble expansion

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Materials and Design 2025年 254卷

作者： Bao, Qiang Sui, Haonan Wu, Bao Wang, Xin-Xin Zhu, Qi Shao, Jian-Li He, An-Min Wang, Pei Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing100094 China State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing100081 China Center for Applied Physics and Technology Peking University Beijing100871 China

The underlying physical mechanisms of metal materials associated with the effects of helium bubbles on surface damage under complex shock loading remain mysterious, primarily due to the challenges of observing dynamic evolution in situ and in real time. To address this issue, this study conducts molecular dynamics simulations of copper containing helium bubbles. The results clearly demonstrate that these bubbles lead to more devastating surface fragmentation and enhanced micro-jetting in copper under the double shock loading, and two primary mechanisms governing it in metals with defects are proposed to explain it. On the one hand, helium bubbles expanded due to the release of the first shock wave from the right surface, are collapsed under secondary shock wave, resulting in a local temperature increment and re-distribution. Consequently, the near-surface region of copper containing helium bubbles is more susceptible to melting, which diminishes the binding capacity of the copper matrix to the helium bubbles. On the other hand, the helium bubbles serve as energy storage container under shock loading;the energy absorbed from bubble compression during the shock is subsequently released, accelerating the movement of the microjet and causing severe surface damage through helium bubble expansion. © 2025 The Authors

关键词： Plasma shock waves

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Investigating the transport behavior of shockwave-induced cerium ejecta with advanced diagnostic techniques

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The European Physical Journal Special Topics 2025年 1-13页

作者： Xi, Tao Wang, Xinxin Yuan, Zongqiang Liang, Juxi Yu, Minghai Shan, Lianqiang Yang, Yue Yan, Yonghong Zhou, Kainan Chen, Zhongjin Zhou, Weimin Wang, Pei Xin, Jianting National Key Laboratory of Plasma Physics Laser Fusion Research Center CAEP Mianyang China Institute of Applied Physics and Computational Mathematics Beijing China

Understanding the underlying mechanisms of shockwave-induced ejecta is of considerable importance in both national defense and basic science. As research progresses, the behavior of ejecta fragments transporting in gases has become a focal point of interest. In this work, a series of experiments were conducted to measure the velocity spectrum of cerium ejecta using Photonic Doppler Velocimetry and to capture high-resolution radiographic images with high-energy X-ray sources. The results show that gas environments decelerate the ejecta, with the deceleration rate being more dependent on gas pressure than on gas type. Radiographic analysis revealed that, while the gas environment influences the deceleration, it does not significantly affect the ejecta mass, which is more impacted by diagnostic delay times. Additionally, biaxial X-ray radiography provided detailed images of the ejecta from different directions, highlighting the diverse behaviors of cerium ejecta. These findings provide valuable insights into the transport process of active metal ejecta in gas environments, enhancing our understanding of ejecta transport mechanisms.

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Investigation of Plasma Mixing Processes in the Context of Indirect Drive Inertial Confinement Fusion

arXiv

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arXiv 2025年

作者： Li, Xiaoran Qiu, Jie Zhang, Shuqing Hao, Liang Zou, Shiyang Institute of Applied Physics and Computational Mathematics Beijing100094 China

In inertial confinement fusion (ICF), the dynamics of plasma mixing in hohlraums critically influence laser-plasma instabilities (LPI) and implosion performance. This study investigates the mixing of hohlraum ablated Au plasmas and filling C5H12 plasmas using one-dimensional particle-in-cell (PIC) simulations. We find that ion-ion collisions slow the diffusion of ions, rendering Au ions sub-diffusive, while C and H ions remain super-diffusive. Due to their lower collisionality, H ions diffuse faster into Au regions than C ions, leading to a distinct separation between C and H ions at the interface. Although an electrostatic shock is still generated at the plasma interface in the presence of collisions, its electric field strength and propagation speed are notably reduced. To systematically explore plasma mixing in hohlraum environments, we evaluate the individual effects of incident laser irradiation, plasma flow, and inhomogeneous density profiles on ion mixing. We find that laser irradiation and plasma flow have a minor impact on ion mixing compared to diffusion-driven processes, while the inhomogeneous density profile restricts diffusion from low-density to high-density regions. By incorporating realistic hohlraum plasma conditions derived from radiation hydrodynamic models into the PIC simulations, we demonstrate that the diffusion of C and H ions continues to dominate ion mixing. Simple phenomenological fits are derived to describe the evolution of the mixing width in a hohlraum condition. Further theoretical calculations indicate that the penetration of H and C into Au plasmas suppresses stimulated Brillouin scattering (SBS) within the mixing layer. This finding underscores the importance of integrating ion mixing effects into LPI codes for more accurate modeling of ICF hohlraum dynamics. Copyright © 2025, The Authors. All rights reserved.

关键词： Stimulated Brillouin scattering

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Stochastic radiative transfer in random media. III. Effective opacity

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Physical Review E 2025年第4期111卷 044115-044115页

作者： Cong-Zhang Gao Jian-Wei Yin Ying Cai Jian-Guo Wang Institute of Applied Physics and Computational Mathematics Beijing 100088 People's Republic of China

Homogenization of random media is a practical approach to efficiently simulate stochastic radiative transfer, which requires establishing a reliable effective opacity model. In this work, a new effective opacity model is developed by considering the two-point spatial correlations of the opacity fluctuation, which is further simplified by introducing the analytically empirical function of the optical depth. Our new model has been extensively verified by comparing with direct numerical simulations (DNSs) of stochastic radiative transfer in participating random media in two dimensions. A systematic comparison with existing effective opacity models in the literature is made. For more than 50 different sets of physical parameters of random media, including constant and temperature-dependent opacities, it shows that our new model is the most accurate, which can reproduce the DNS transport results within a relative error of 5% in most cases. In contrast, the performance of existing models is problem-dependent, and it yields considerable errors spanning over three orders of magnitude. The reasons why the newly developed model works well and why existing models fail are also discussed. For more realistic problems, radiative transfer in the aluminum-foam mixture is investigated, where our new model shows the best performance among analytical effective opacity models. In addition, the newly developed model's limitations are briefly analyzed.

关键词： Radiative transfer

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Htem: High-Throughput Toolkit for Elasticity Modeling

SSRN

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SSRN 2025年

作者： Yang, Zhen Xian, Jiawei Xu, Yuanji Lin, De-Ye Wang, Qingchun Gao, Xingyu Tian, Fuyang Song, Haifeng Institute for Applied Physics University of Science and Technology Beijing Beijing100083 China National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing100094 China CAEP Software Center for High Performance Numerical Simulation Institute of Applied Physics and Computational Mathematics Beijing100094 China

The elasticity under varying temperatures and pressures is particularly significant for understanding mechanical properties and structural phase transitions. Consequently, there is an increasing demand for tools capable of determining elasticity across wide temperature and pressure ranges, either numerically or analytically. We propose HTEM, a comprehensive toolkit that automates the workflow for input generation, elastic calculations, modeling, and visualization within an integrated framework. HTEM performs simulations with four computational modes, allowing users to balance accuracy and efficiency. It incorporates a semi-analytic model for robust, high-precision elastic modeling with finite data combinations, even using sparse elasticity at high temperatures. To validate the workflows of calculation and modeling, we perform HTEM to study the elasticity of Si across wide temperature and pressure ranges. Results show the high precision and high efficiency of HTEM. And modeling mitigates noise from constant pressure ensemble simulations. Furthermore, HTEM provides detailed visualizations of elasticity and its anisotropy as functions of temperature and pressure, providing comprehensive insights into how the intrinsic properties of materials evolve under varying conditions. © 2025, The Authors. All rights reserved.

关键词： Elasticity

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A Positive-Preserving Unified Gas-Kinetic Scheme for Radiative Transfer Equations in Cylindrical Coordinates

SSRN

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SSRN 2025年

作者： Wang, Yi Tan, Shuang Ni, Guoxi Wang, Yanli Institute of Applied Physics and Computational Mathematics China Beijing Computational Science Research Center China

The radiative transfer equations (RTEs) are important in the study of inertial confinement fusion (ICF). Cylindrical configurations are commonly employed in ICF studies, such as at the National Ignition Facility. Therefore we focus on numerical schemes for RTEs in cylindrical coordinates. Based on the unified gas-kinetic scheme (UGKS), a positive-preserving and asymptotic-preserving scheme is proposed. First, the kinetic equation in RTEs is decomposed into the rotation part and the transport-absorption part using a splitting strategy. The rotation part is solved using the positive-preserving semi-Lagrangian method. The positive-preserving scheme for the transport-absorption part is derived by establishing the equivalence between the time evolution solver and the update formula. Compared to previous studies, our scheme enables arbitrarily high-order reconstruction in both spatial and velocity spaces while preserving the positive-preserving property. Additionally, the asymptotic-preserving property is proven. Various numerical experiments confirm the high-order accuracy, positive-preserving property, and asymptotic-preserving property of our scheme. © 2025, The Authors. All rights reserved.

关键词： Radiative transfer

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