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分子动力学模拟不同入射能量的CH与碳氢薄膜的相互作用

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真空科学与技术学报 2011年第2期31卷 138-143页

作者：秦尤敏吕晓丹赵成利宁建平贺平逆 a.bogaerts 苟富均贵州大学等离子体与材料表面作用研究所贵阳550025 贵州大学材料与冶金学院贵阳550003 比利时安特卫普大学化学系PLASMANT课题组辐射物理及技术教育部重点实验室成都610064 荷兰皇家科学院等离子体所

本文使用分子动力学方法模拟低能CH与碳氢薄膜的相互作用,以探讨在核聚变过程中CH的再沉积行为及对面向等离子体材料性质变化的影响。选择的入射能量分别为0.3,1,5,10 eV。模拟结果表明随着入射能量的增加C原子与H原子的吸附率增加,且... 详细信息

本文使用分子动力学方法模拟低能CH与碳氢薄膜的相互作用,以探讨在核聚变过程中CH的再沉积行为及对面向等离子体材料性质变化的影响。选择的入射能量分别为0.3,1,5,10 eV。模拟结果表明随着入射能量的增加C原子与H原子的吸附率增加,且在入射能量大于CH离解能的情况下,同一能量下H原子的吸附率小于C原子的吸附率。随着入射能量的增加,薄膜的厚度增加,薄膜中含有Csp2的范围变宽,并且表面逐渐转变为Csp2表面。薄膜中的C主要以Csp3形式存在,其次是Csp2,几乎不含Csp1。通过统计薄膜中的CHx（x为1~4）发现CH占优势,其次是CH2,而CH4的量非常少。

关键词：分子动力学碳氢薄膜再沉积吸附率

分子动力学模拟样品温度对F刻蚀SiC的影响

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真空科学与技术学报 2010年第2期30卷 111-115页

作者：宁建平秦尤敏吕晓丹 a．bogaerts 苟富君贵州大学等离子体与材料表面作用研究所贵阳550025 四川大学核科学与技术工程学院成都610064 比利时安特卫普大学化学系PLASMANT课题组比利时B-2610 荷兰皇家科学院等离子体所荷兰2300

利用分子动力学模拟方法研究了在低能F原子刻蚀SiC表面过程中样品温度对刻蚀的影响。由模拟结果可知,随着温度的升高,F在样品表面的沉积量和散射量均呈下降趋势,而发生溅射的F的量和与样品作用生成挥发物质的F的量逐渐增加。Si的刻蚀量... 详细信息

利用分子动力学模拟方法研究了在低能F原子刻蚀SiC表面过程中样品温度对刻蚀的影响。由模拟结果可知,随着温度的升高,F在样品表面的沉积量和散射量均呈下降趋势,而发生溅射的F的量和与样品作用生成挥发物质的F的量逐渐增加。Si的刻蚀量均随着温度的升高而升高。样品中Si原子的刻蚀主要是通过生成SiF4得以实现的,C原子的刻蚀主要是通过生成CFx(x=1～3)等挥发性物质实现的。

关键词：分子动力学刻蚀样品温度 SiC

样品温度对CF_3^+与Si表面相互作用影响的分子动力学模拟

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物理学报 2010年第10期59卷 7225-7231页

作者：宁建平吕晓丹赵成利秦尤敏贺平逆 a.bogaerts 苟富君贵州大学等离子体与材料表面作用研究所贵阳550025 贵州大学材料科学与冶金工程学院贵阳550003 比利时安特卫普大学化学系PLASMANT课题组四川大学辐射物理及技术教育部重点实验室成都610064 荷兰皇家科学院等离子体所

利用分子动力学模拟方法研究了不同温度下CFx层对CF3+刻蚀Si表面过程的影响.由模拟数据可知,温度对C和F的沉积有显著的影响;通过提高样品的温度,物理刻蚀得到了加强,而化学刻蚀被减弱.同时,随着温度的升高,Si的刻蚀率相应增加.刻蚀产物... 详细信息

利用分子动力学模拟方法研究了不同温度下CFx层对CF3+刻蚀Si表面过程的影响.由模拟数据可知,温度对C和F的沉积有显著的影响;通过提高样品的温度,物理刻蚀得到了加强,而化学刻蚀被减弱.同时,随着温度的升高,Si的刻蚀率相应增加.刻蚀产物中的SiF,SiF2的量随温度的增加而增加,SiF3的量与基体温度没有直接的关系.Si刻蚀率的增加主要是通过提高SiF,SiF2从表面脱离的量得以实现的.通过比较发现CF3+在Si表面的沉积对后续的刻蚀过程产生了巨大的影响,具体表现为大大增加了Si的刻蚀率,减弱了Si的化学刻蚀机理。

关键词：分子动力学等离子体刻蚀样品温度

Machine learning-driven optimization of plasma-catalytic dry reforming of methane

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Journal of Energy Chemistry 2024年第9期96卷 153-163页

作者： Yuxiang Cai Danhua Mei Yanzhen Chen Annemie bogaerts Xin Tu Department of Electrical Engineering and Electronics University of LiverpoolLiverpool L693GJUK Research Group PLASMANT Department of ChemistryUniversity of AntwerpUniversiteitsplein 1BE-2610 Wilrijk-AntwerpBelgium College of Electrical Engineering and Control Science Nanjing Tech UniversityNanjing 211816JiangsuChina

This study investigates the dry reformation of methane(DRM)over Ni/Al_(2)O_(3)catalysts in a dielectric barrier discharge(DBD)non-thermal plasma reactor.A novel hybrid machine learning(ML)model is developed to optimize the plasma-catalytic DRM reaction with limited experimental *** address the non-linear and complex nature of the plasma-catalytic DRM process,the hybrid ML model integrates three well-established algorithms:regression trees,support vector regression,and artificial neural networks.A genetic algorithm(GA)is then used to optimize the hyperparameters of each algorithm within the hybrid ML *** ML model achieved excellent agreement with the experimental data,demonstrating its efficacy in accurately predicting and optimizing the DRM *** model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM *** found that the optimal discharge power(20 W),CO_(2)/CH_(4)molar ratio(1.5),and Ni loading(7.8 wt%)resulted in the maximum energy yield at a total flow rate of∼51 mL/***,we investigated the relative significance of each operating parameter on the performance of the plasma-catalytic DRM *** results show that the total flow rate had the greatest influence on the conversion,with a significance exceeding 35%for each output,while the Ni loading had the least impact on the overall reaction *** hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets,enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes.

关键词： Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production

相位差效应对氢等离子体瞬时行为和均匀性的影响研究

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相位差效应对氢等离子体瞬时行为和均匀性的影响研究

Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions

第十五届全国等离子体科学技术会议

作者：张钰如徐翔 a.bogaerts 王友年大连理工大学物理与光电工程学院安特卫普大学化学系

容性耦合等离子体被广泛的应用于超大规模集成电路的制备工艺中,如薄膜的沉积、半导体和金属表面的刻蚀过程等。由于较高的频率可以产生较高密度的等离子体以及较低能量的离子,进而可以在较高的沉积速率下沉积出高质量的薄膜,因此甚高...

容性耦合等离子体被广泛的应用于超大规模集成电路的制备工艺中,如薄膜的沉积、半导体和金属表面的刻蚀过程等。由于较高的频率可以产生较高密度的等离子体以及较低能量的离子,进而可以在较高的沉积速率下沉积出高质量的薄膜,因此甚高频等离子体源得到了人们越来越广泛的关注。然而在甚高频情况下,当激发的波长与反应腔的尺寸相当时,电磁效应会对等离子体各项参数产生显著

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Journal of Energy Chemistry 2023年第10期85卷 501-533,I0013页

作者： Björn Loenders Roel Michiels Annemie bogaerts Research group PLASMANT Department of ChemistryUniversity of AntwerpUniversiteitsplein 1B-2610 Wilrijk-AntwerpBelgium

Plasma-catalytic dry reforming of CH_(4)(DRM) is promising to convert the greenhouse gasses CH_(4) and CO_(2) into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products,because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex,as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, high-lighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic ***, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for im

关键词： Plasma catalysis Dry reforming of methane Discharges Reaction kinetics Modelling

Design of a single all-silicon ring resonator with a 150 nm free spectral range and a 100 nm tuning range around 1550 nm

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Photonics Research 2016年第2期4卷 84-92页

作者： Ang Li Qiangsheng Huang Wim bogaerts Photonics Research Group Department of Information Technology Ghent University-IMEC Center for Nano- and Biophotonics (NB-photonics) Ghent University State Key Laboratory for Modern Optical Instrumentation Centre for Optical and Electromagnetic ResearchZhejiang Provincial Key Laboratory for Sensing Technologies Zhejiang University Luceda Photonics

We present a novel and simple method to obtain an ultrawide free spectral range(FSR) silicon ring resonator together with a tuning range covering the entire spectrum from 1500 to 1600 nm. A ring resonator with a large FSR together with a high Q factor, high tuning efficiency, and low fabrication cost and complexity is desired for many applications. In this paper, we introduce a novel way to make such a ring resonator, which takes advantage of the well-known resonance-splitting phenomenon. It is a single ring resonator with an FSR of more than 150 nm around 1550 nm and which has an easy thermo-optic tunability that can produce a tuning range around 90 nm or even more. Moreover, the device is simple to implement and can be fabricated in standard complementary metal-oxide semiconductor technology without requiring any kind of complicated processing or extra *** potential applications include single mode laser cavities, wavelength division multiplexing filters,(de)multiplexers, optical sensors, and integrated reflectors.

关键词： ring mode free

Plasma-based CO_(2) conversion:How to correctly analyze the performance?

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Journal of Energy Chemistry 2023年第11期86卷 180-196,I0005页

作者： Bart Wanten Rani Vertongen Robin De Meyer Annemie bogaerts Research Group PLASMANT Department of ChemistryUniversity of AntwerpUniversiteitsplein 12610 AntwerpBelgium Research group EMAT Department of PhysicsUniversity of AntwerpGroenenborgerlaan 1712020 AntwerpBelgium

Plasma-based CO_(2)conversion is promising for carbon capture and ***,inconsistent reporting of the performance metrics makes it difficult to compare plasma processes systematically,complicates elucidating the underlying mechanisms and compromises further development of this ***,this critical review summarizes the correct definitions for gas conversion in plasma reactors and highlights common errors and inconsistencies observed throughout *** is done for pure CO_(2)splitting,dry reforming of methane and CO_(2)*** demonstrate that the change in volumetric flow rate is a critical aspect,inherent to these reactions,that is often not correctly taken into *** dry reforming of methane and CO_(2)hydrogenation,we also demonstrate inconsistent reporting of energy efficiency,and through numerical examples,we show the significance of these ***,we discuss how to measure changes in volumetric flow rate,supported by data from two experimental examples,showing that the sensitivity inherent to a standard component and a flow meter is essential to consider when deriving the performance ***,some general recommendations and good practices are *** paper aims to be a comprehensive guideline for authors,to encourage more consistent calculations and stimulate the further development of this technology.

关键词： Plasma CO_(2) Dry reforming of methane CO_(2) hydrogenation Conversion Performance

Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling

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Frontiers of Chemical Science and Engineering 2019年第2期13卷 253-263页

作者： Annemie bogaerts Maksudbek Yusupov Jamoliddin Razzokov Jonas Van der Paal Research group PLASMANT Department of ChemistryUniversity of AntwerpBE-2610 Antwerp-WilrijkBelgium

Plasma is gaining increasing interest for cancer treatment, but the underlying mechanisms are not yet fully understood. Using computer simulations at the molecular level, we try to gain better insight in how plasma-generated reactive oxygen and nitrogen species (RONS) can penetrate through the cell membrane. Specifically, we compare the permeability of various (hydrophilic and hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation, and how it is hampered by higher concentrations of cholesterol in the cell membrane, and we illustrate the much higher permeability of H2O2 through aquaporin channels. Both mechanisms may explain the selective cytotoxic effect of plasma towards cancer cells. Finally, we also discuss the synergistic effect of plasma-induced oxidation and electric fields towards pore formation.

关键词： plasma medicine cancer treatment computer modelling cell membrane reactive oxygen and nitrogen species