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Machine learning aided investigation on the structure-performance correlation of MOF for membrane-based He/H2 separation

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Green Chemical Engineering 2024年第4期5卷 526-532页

作者： Shitong Zhang Yanjing He Zhengqing Zhang Chongli Zhong State key laboratory of Separation Membranes and Membrane Processes Tiangong University School of Chemical Engineering and technology Tiangong University School of textile science and Engineering Tiangong University

The separation of He/H2using membrane technology has gained significant interest in the field of He extraction from natural gas. One of the greatest challenges associated with this process is the extremely close kinetic diameters of the two gas molecules, resulting in low membrane selectivity. In this study, we investigated the structure-performance relationship of metal-organic framework（MOF） membranes for He/H2separation through molecular simulations and machine learning approaches. By conducting molecular simulations, we identified the potential MOF membranes with high separation performance from the Computation-Ready Experimental（Co RE）MOF database, and the diffusion-dominated mechanism was further elucidated. Moreover, random forest（RF）-based machine learning models were established to identify the crucial factors influencing the He/H2separation performance of MOF membranes. The pore limiting diameter（PLD） and void fraction（φ）, are revealed as the most important physical features for determining the membrane selectivity and He permeability, respectively. Additionally, density functional theory（DFT） calculations were carried out to validate the molecular simulation results and suggested that the electronegative atoms on the pore surfaces can enhance the diffusion-based separation of He/H2, which is critical for improving the membrane selectivities of He/H2. This study offers useful insights for designing and developing novel MOF membranes for the separation of He/H2at the molecular level.

关键词： He/H 2 Membrane separation Molecular simulation Machine learning DFT calculation

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Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine

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Defence technology（防务技术） 2024年第3期33卷 134-146页

作者： Jianbo Fu Hui Ren Xinzhou Wu Yongjin Chen Mi Zhang Yazhi Cheng State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

2,6-bis(picrylamino)-3,5-dinitropyridine(PYX)has excellent thermostability,which makes its thermal decomposition mechanism receive much *** this paper,the mechanism of PYX thermal decomposition was investigated thoroughly by the ReaxFF-lg force field combined with DFT-B3LYP(6-311++G)*** detailed decomposition mechanism,small-molecule product evolution,and cluster evolution of PYX were mainly *** the initial stage of decomposition,the intramolecular hydrogen transfer reaction and the formation of dimerized clusters are earlier than the denitration *** the progress of the reaction,one side of the bitter amino group is removed from the pyridine ring,and then the pyridine ring is *** final products produced in the thermal decomposition process are CO_(2),H_(2)O,N_(2),and H_(2).Among them,H_(2)O has the earliest generation time,and the reaction rate constant(k_(3))is the *** clusters are formed during the decomposition of PYX,and the formation,aggregation,and decomposition of these clusters are strongly affected by *** low temperatures(2500 K-2750 K),many clusters are *** high temperatures(2750 K-3250 K),the clusters aggregate to form larger *** 3500 K,the large clusters decompose and become *** the late stage of the reaction,H and N in the clusters escaped almost entirely,but more O was trapped in the clusters,which affected the auto-oxidation process of ***'s initial decomposition activation energy(E_(a))was calculated to be 126.58 kJ/*** work contributes to a theoretical understanding of PYX's entire thermal decomposition process.

关键词： PYX Thermal decomposition ReaxFF-lg MD simulations Excellent thermostable explosives

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Shock-induced chemical reaction characteristics of PTFE-Al-Bi_(2)O_(3)reactive materials

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Defence technology（防务技术） 2024年第6期36卷 1-12页

作者： Chunlan Jiang Rong Hu Jingbo Zhang Zaicheng Wang Liang Mao State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

A ternary system of PTFE/Al/Bi_(2)O_(3)is constructed by incorporating PTFE-based reactive material and thermite for enhancing the energy release of the PTFE-based reactive *** effects of Bi_(2)O_(3)in the PTFE/Al/Bi_(2)O_(3)on both mechanical properties and the energy release were investigated through various tests such as thermogravimetry-differential scanning calorimetry,adiabatic oxygen bomb test and split Hopkinson pressure bar *** microstructure observed through scanning electron microscope and Xray diffraction results are used to analyze the ignition and reaction mechanism of PTFE/Al/Bi_(2)O_(3).The results indicate that the PTFE/Al/Bi_(2)O_(3)are capable of triggering the exothermic reaction of molten PTFE/Bi_(2)O_(3)and Al/Bi_(2)O_(3)over the PTFE/Al reactive materials,thereby promoting *** excessive aluminum in the ternary system is beneficial for increasing energy *** ignition of shock-induced chemical reactions in PTFE/Al/Bi_(2)O_(3)is closely related to the material *** dominant mechanism for hot-spot generation under Split Hopkinson Pressure Bar test is the frictional temperature rise at the microcrack after failure.

关键词： PTFE/Al/Bi_(2)O_(3) Shock-induced chemical reaction Energy release

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Propagation Properties of Shock Waves in Polyurethane Foam based on Atomistic Simulations

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Defence technology（防务技术） 2024年第1期31卷 117-129页

作者： Zhiqiang Hu Jianli Shao Shiyu Jia Weidong Song Cheng Wang State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Porous materials are widely used in the field of protection because of their excellent energy absorption *** this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics ***,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental *** pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock *** microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete ***,it leads to stress relaxation and velocity *** shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of ***,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the *** energy is dissipated mainly through the multiple interactions of the waves under *** energy is dissipated mainly by the friction between atoms under non-shock.

关键词： Polyurethane foam Shock wave Attenuation Atomistic simulation

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Explosion damage effects of aviation kerosene storage tank under strong ignition

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Defence technology（防务技术） 2024年第7期37卷 27-38页

作者： Shixiang Song Cheng Wang Boyang Qiao Gongtian Gu State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

In order to study the blast damage effects of aviation kerosene storage tanks,the out-field explosion experiments of 8 m3fixed-roof tanks were carried *** fragments,shock wave and fireball thermal radiation of the tank in the presence of bottom oil,half oil and full oil,as well as empty tank,were investigated under internal explosion by various TNT charge contents(1.8 kg,3.5 kg and 6.2 kg).The results showed that the tank roof was the only fragment produced,and the damage forms could be divided into three *** increase of TNT charge content and oil volume enlarged the deformation of the tank,while the hole ratio presented a trend of increase first and then *** H_r,maxand V_(max)values positively increased as increasing the TNT charge content and oil volume(from empty to half oil),but decreased in full *** Pmaxvalues had a progressive increase with the increment of TNT charge content,but not the case with the increase in oil *** development of fireball was divided into three stages:tank roof‘towed'flame,jet flow flame tumbling and rising,and jet flow flame *** Dmaxand Hf,maxvalues both increased as increasing TNT charge content and oil *** oscillation phenomenon of fireball temperature was observed in the cooling *** average temperature of fireball surface was positively correlated with TNT charge content,and negatively correlated with oil volumes.

关键词： Aviation kerosene Storage tank Internal explosion Shock wave Fireball

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Enhanced structural damage behavior of liquid-filled tank by reactive material projectile impact

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Defence technology（防务技术） 2024年第1期31卷 211-229页

作者： Jianwen Xie Yuanfeng Zheng Zhenyang Liu Chengzhe Liu Aoxin Liu Pengwan Chen Haifu Wang State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

A series of ballistic experiments were performed to investigate the damage behavior of high velocity reactive material projectiles(RMPs) impacting liquid-filled tanks,and the corresponding hydrodynamic ram(HRAM) was studied in ***/Al/W RMPs with steel-like and aluminum-like densities were prepared by a pressing/sintering *** projectiles impacted a liquid-filled steel tank with front aluminum panel at approximately 1250 m/*** corresponding cavity evolution characteristics and HRAM pressure were recorded by high-speed camera and pressure acquisition system,and further compared to those of steel and aluminum *** different from the conical cavity formed by the inert metal projectile,the cavity formed by the RMP appeared as an ellipsoid with a conical *** RMPs were demonstrated to enhance the radial growth velocity of cavity,the global HRAM pressure amplitude and the front panel damage,indicating the enhanced HRAM and structural damage ***,combining the impact-induced fragmentation and deflagration characteristics,the cavity evolution of RMPs under the combined effect of kinetic energy impact and chemical energy release was *** mechanism of enhanced HRAM pressure induced by the RMPs was further revealed based on the theoretical model of the initial impact wave and the impulse ***,the linear correlation between the deformation-thickness ratio and the non-dimensional impulse for the front panel was obtained and *** was determined that the enhanced near-field impulse induced by the RMPs was the dominant reason for the enhanced structural damage behavior.

关键词： Reactive material projectile Hydrodynamic ram Enhanced structural damage Liquid-filled tank Impact

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Ballistic performance of additive manufacturing 316l stainless steel projectiles based on topology optimization method

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Defence technology（防务技术） 2024年第5期35卷 1-17页

作者： Hao Xue Tao Wang Xinyu Cui Yifan Wang Guangyan Huang State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Material and structure made by additive manufacturing(AM)have received much attention lately due to their flexibility and ability to customize complex *** study first implements multiple objective topology optimization simulations based on a projectile perforation model,and a new topologic projectile is *** two types of 316L stainless steel projectiles(the solid and the topology)are printed in a selective laser melt(SLM)machine to evaluate the penetration performance of the projectiles by the ballistic *** experiment results show that the dimensionless specific kinetic energy value of topologic projectiles is higher than that of solid projectiles,indicating the better penetration ability of the topologic ***,microscopic studies(scanning electron microscope and X-ray micro-CT)are performed on the remaining projectiles to investigate the failure mechanism of the internal structure of the topologic *** explicit dynamics simulation was also performed,and the failure locations of the residual topologic projectiles were in good agreement with the experimental results,which can better guide the design of new projectiles combining AM and topology optimization in the future.

关键词： Additive manufacturing Topology optimization Ballistic performance Projectile design

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Assessing the energy release characteristics during the middle detonation reaction stage of aluminized explosives

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Defence technology（防务技术） 2024年第3期33卷 270-277页

作者： Kun Yang Lang Chen Danyang Liu Bin Zhang Jianying Lu Junying Wu State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Afterburning behind the detonation front of an aluminized explosive releases energy on the millisecond timescale,which prolong the release of detonation energy and the energy release at different stages also shows significant ***,at present,there are few effective methods for evaluating the energy release characteristics of the middle reaction stage of such explosives,which can have a duration of tens to hundreds of *** present work demonstrates an approach to assessing the midstage of an aluminized explosive detonation based on a water push test employing a high degree of *** this method,the explosive is contained in a steel cylinder having one end closed that is installed at the bottom of a transparent water *** detonation,the gaseous products expand in one direction while forcing water ahead of *** resulting underwater shock wave and the interface between the gas phase products and the water are tracked using an ultra-high-speed framing and streak *** shock wave velocity in water and the expansion work performed by the gaseous detonation products were calculated to assess the energy release characteristics of aluminized explosives such as CL-20 and RDX in the middle stage of the detonation *** the middle stage of the detonation process of these aluminized explosives,the aluminum reaction reduced the attenuation of shock waves and increased the work performed by gas phase products.A higher aluminum content increased the energy output while the presence of oxidants slowed the energy release *** work demonstrates an effective means of evaluating the performance of aluminized explosives.

关键词： Aluminized explosive Non-ideal detonation Water push test Energy release

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Research on mass loss and nose shape evolution of kinetic energy projectiles penetrating concrete at high velocity

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Acta Mechanica Sinica 2024年第7期40卷 92-108页

作者： Zhiyan Yao Fenglei Huang Jinzhu Li State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

The high-speed penetration of concrete targets by kinetic energy projectiles results in apparent mass loss,which blunts the nose of the projectile and decrease its penetration *** friction work between the projectile and the concrete target,the plastic deformation of the projectile,and the cutting of aggregates to the projectile significantly affect the mass loss of the *** address these effects,a discrete iterative model is developed for the mass loss and nose shape evolution of the projectile by coupling three mechanisms based on the effect of temperature on *** the model,both friction work and plastic work increase the temperature of the projectile's surface layer,thereby weakening the strength of this part and rendering it easier for mass loss to occur due to aggregate *** model discretizes the projectile and penetration process with respect to the space and time dimensions,*** mass loss and nose shape evolution of the projectile are obtained by iteratively calculating a point-by-point *** predicted depth of penetration(DOP),mass loss,and residual projectile profile are compared with experimental data to validate the *** comparison shows satisfactory agreement between the calculated results and experimental ***,the deceleration,velocity,DOP,and mass loss during penetration are analyzed with respect to ***,based on the model,the effects of projectile strength,caliber-radius-head(CRH),and concrete target strength on penetration are discussed.

关键词： Kinetic energy projectile High-velocity penetration Coupled model Mass loss Nose shape evolution

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Energy release characteristics of PTFE/Al/TiH_(2) reactive jet with different TiH_2 content

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Defence technology（防务技术） 2024年第9期39卷 168-176页

作者： Chunlan Jiang Jingbo Zhang Rong Hu Liang Mao Ming Li State key laboratory of Explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Titanium hydride(TiH_(2)), a promising high-energy additive, is doped into PTFE/Al to optimize the energy output structure of the reactive jet and strive for better aftereffect damage ability to the target. Six types of PTFE/Al/TiH_(2) reactive liners with different TiH_(2) content are prepared by the molding and sintering method. The energy release characteristics of PTFE/Al/TiH_(2) reactive jet are tested by the transient explosion energy test, and are characterized from pressure and temperature. The reaction delay time,pressure history, and temperature history of the energy release process are obtained, then the actual value of released energy and reaction efficiency of the reactive jet are calculated. The results show that the peak pressure and temperature of the PTFE/Al/TiH_(2) jet initially increase and then decrease with increasing TiH_(2) content. When the TiH_(2) content is 10%, the actual value of released energy and reaction efficiency increased by 24% and 6.4%, respectively, compared to the PTFE/Al jet. The reaction duration of the reactive material is significantly prolonged as the TiH_(2) content increased from 0% to 30%. Finally,combined with the energy release behaviors of PAT material and the dynamic deformation process of liner, the enhancement mechanism of TiH_(2) on energy release of the reactive jet is expounded.

关键词： PTFE/Al/TiH_(2) Reactive materials Shaped charge Impact energy release characteristics

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