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The mechanism study of low-pressure air plasma cleaning on large-aperture optical surface unraveled by experiment and reactive molecular dynamics simulation

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Plasma Science and Technology 2022年第6期24卷 77-87页

作者：李玉海白清顺关宇珩刘昊张鹏巴特勒·别克沈荣琦卢礼华袁晓东苗心向韩伟姚彩珍 School of Mechatronics Engineering Harbin Institute of TechnologyHarbin 150000People's Republic of China Research Center of Laser Fusion China Academy of Engineering PhysicsMianyang 621900People's Republic of China Chongqing Research Institute Harbin Institute of TechnologyChongqing 401135People's Republic of China

Low-pressure air plasma cleaning is an effective method for removing organic contaminants on large-aperture optical components in situ in the inertial confinement fusion *** reactions play a significant role in plasma cleaning,which is a complex process involving abundant bond cleavage and species *** this work,experiments and reactive molecular dynamics simulations were carried out to unravel the reaction mechanism between the benchmark organic contaminants of dibutyl phthalate and air *** optical emission spectroscopy was used to study the overall evolution behaviors of excited molecular species and radical signals from air plasma as a reference to *** reaction pathways were revealed and characterized,and specific intermediate radicals and products were analyzed during experiments and *** reactive species in the air plasma,such as O,HO_(2)and O_(3)radicals,played a crucial role in cleaving organic molecular ***,our findings provide an atomic-level understanding of complex reaction processes of low-pressure air plasma cleaning mechanisms and are essential for its application in industrial plasma cleaning.

关键词： organic contaminants large-aperture optical components low-pressure air plasma plasma cleaning reactive species reactive molecular dynamics

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Shock-induced energy localization and reaction growth considering chemical-inclusions effects for crystalline explosives

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Defence Technology（防务技术） 2024年第3期33卷 278-294页

作者： Ruqin Liu Yanqing Wu Xinjie Wang Fenglei Huang Xiaona Huang Yushi Wen State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing100081China School of Power and Mechanical Engineering Wuhan UniversityWuhan430072HubeiChina Institute of Chemical Materials China Academy of Engineering Physics(CAEP)Mianyang621999SichuanChina

Chemical inclusions significantly alter shock responses of crystalline explosives in macroscale gap experiments but their microscale dynamics origin remains *** shock-induced energy localization,overall physical responses,and reactions in a-1,3,5-trinitro-1,3,5-triazinane(a-RDX)crystal entrained various chemical inclusions were investigated by the multi-scale shock technique implemented in the reactive molecular dynamics *** indicated that energy localization and shock reaction were affected by the intrinsic factors within chemical inclusions,i.e.,phase states,chemical compositions,and *** atomic origin of chemical-inclusions effects on energy localization is dependent on the dynamics mechanism of interfacial molecules with free space volume,which includes homogeneous intermolecular compression,interfacial impact and shear,and void collapse and *** introducing various chemical inclusions,the initiation of those dynamics mechanisms triggers diverse decay rates of bulk RDX molecules and hereby impacts on growth speeds of final *** chemical inclusions can reduce the effectiveness of the void during the shock *** the shockwave velocity of 9 km/s,the parent RDX decay rate in RDX entrained amorphous carbon decreases the most and is about one fourth of that in RDX with a vacuum void,and solid HMX and TATB inclusions are more reactive than amorphous carbon but less reactive than dry air or acetone *** lessdense shocking system denotes the greater increases in local temperature and stress,the faster energy liberation,and the earlier final reaction into equilibrium,revealing more pronounced responses to the present intense *** quantitative models associated with the relative system density(RD_(sys))were proposed for indicating energy-localization mechanisms and evaluating initiation safety in the shocked crystalline ***_(sys)is defined by the density ratio of defective RDX to perfec

关键词： Shock responses Energy localization Crystalline explosives Chemical inclusions reactive molecular dynamics

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Insights into friction behavior of textured amorphous carbon and lubricant composite system: Dependence on the lubricant viscosity and textured shape

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Progress in Natural Science:Materials International 2023年第5期33卷 616-624页

作者： Jiaqing Ding Naizhou Du Xubing Wei Xiaowei Li Zan Chen Shiqi Lu Haolin Zhang Cunao Feng Kai Chen Jianghao Qiao Dekun Zhang Kwang-Ryeol Lee School of Materials Science and Physics China University of Mining and Technology Key Laboratory of Marine Materials and Related Technologies Zhejiang Key Laboratory of Marine Materials and Protective Technologies Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Computational Science Center Korea Institute of Science and Technology

Combining textured amorphous carbon(a-C) film with lubricant achieves ultra-low friction to improve the mechanical component’s service life. However, the coupling influence of lubricant viscosity and textured shape on friction behavior and interfacial transformation are still unclear. In this work, the evolution of friction performance with Poly-alpha-olefin viscosities and its dependence on textured shapes were investigated by reactive molecular dynamics simulation. Results reveal that as the textured shape is fixed, increasing the lubricant viscosity causes friction coefficient to decline first and then increase, due to the hydrodynamic lubrication and regional aggregation of lubricant. While under same lubricant condition, rectangular textured systems exhibit lower friction coefficient than circular textured ones, attributing to the formation of stable lubricant film without serious aggregation.

关键词： Amorphous carbon Surface texture Lubricant reactive molecular dynamics

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Multiscale reactive Force Field for Carbonate Species in Condensed Phase

Multiscale Reactive Force Field for Carbonate Species in Con...

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第十三届全国量子化学会议

作者： Shule Liu Yuxing Peng Gregory A.Voth School of Material Science and Engineering Sun Yat-sen Univeristy Department of Chemistry University of Chicago

Carbonic acid, bicarbonate and carbonate are of importance in carbon capture and biomineralization. In molecular dynamics(MD) simulations,classical force field cannot capture the interconversion of these species in aqueous solutions. In this study, we have developed reactive force field for carbonate species based on the multistate empirical valence bond(MS-EVB)methodology. Our models are parameterized by force matching against QM/MM systems and our models could give a reasonable pKa. Such model would be useful for simulations of biological processes that involves carbonate species and anion exchange membranes where carbonate species play an important role in ion transport.

关键词： reactive molecular dynamics Empirical Valence Bond Carbonic Acid

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