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Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Daniil Marinov

《化学科学与工程前沿（英文）》 2019年 第13卷 第4期   页码 815-822 doi: 10.1007/s11705-019-1837-9

摘要： Reactions of atoms and molecules on chamber walls in contact with low temperature plasmas are important in various technological applications. Plasma-surface interactions are complex and relatively poorly understood. Experiments performed over the last decade by several groups prove that interactions of reactive species with relevant plasma-facing materials are characterized by distributions of adsorption energy and reactivity. In this paper, we develop a kinetic Monte Carlo (KMC) model that can effectively handle chemical kinetics on such heterogenous surfaces. Using this model, we analyse published adsorption-desorption kinetics of chlorine molecules and recombination of oxygen atoms on rotating substrates as a test case for the KMC model.

关键词： plasma-surface interaction     kinetic Monte Carlo     plasma nano technology    

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Towards an integrated modeling of the plasma-solid interface

Michael Bonitz, Alexey Filinov, Jan-Willem Abraham, Karsten Balzer, Hanno Kählert, Eckhard Pehlke, Franz X. Bronold, Matthias Pamperin, Markus Becker, Dettlef Loffhagen, Holger Fehske

《化学科学与工程前沿（英文）》 2019年 第13卷 第2期   页码 201-237 doi: 10.1007/s11705-019-1793-4

摘要： Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction, i.e., of the particle, momentum and energy fluxes across the plasma-solid interface. However, presently often a fundamental understanding of them is missing, so most technological applications are being developed via trial and error. The reason is that the physical processes at the interface of a low-temperature plasma and a solid are extremely complex, involving a large number of elementary processes in the plasma, in the solid as well as fluxes across the interface. An accurate theoretical treatment of these processes is very difficult due to the vastly different system properties on both sides of the interface: Quantum versus classical behavior of electrons in the solid and plasma, respectively; as well as the dramatically differing electron densities, length and time scales. Moreover, often the system is far from equilibrium. In the majority of plasma simulations surface processes are either neglected or treated via phenomenological parameters such as sticking coefficients, sputter rates or secondary electron emission coefficients. However, those parameters are known only in some cases and with very limited accuracy. Similarly, while surface physics simulations have often studied the impact of single ions or neutrals, so far, the influence of a plasma medium and correlations between successive impacts have not been taken into account. Such an approach, necessarily neglects the mutual influences between plasma and solid surface and cannot have predictive power. In this paper we discuss in some detail the physical processes of the plasma-solid interface which brings us to the necessity of coupled plasma-solid simulations. We briefly summarize relevant theoretical methods from solid state and surface physics that are suitable to contribute to such an approach and identify four methods. The first are mesoscopic simulations such as kinetic Monte Carlo and molecular dynamics that are able to treat complex processes on large scales but neglect electronic effects. The second are quantum kinetic methods based on the quantum Boltzmann equation that give access to a more accurate treatment of surface processes using simplifying models for the solid. The third approach are simulations of surface process that are based on density functional theory (DFT) and time-dependent DFT. The fourths are nonequilibrium Green functions that able to treat correlation effects in the material and at the interface. The price for the increased quality is a dramatic increase of computational effort and a restriction to short time and length scales. We conclude that, presently, none of the four methods is capable of providing a complete picture of the processes at the interface. Instead, each of them provides complementary information, and we discuss possible combinations.

关键词： plasma physics     surface science     plasma-surface modeling     DFT     nonequilibrium Green functions    

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等离子表面冶金技术的现状与发展

徐重

《中国工程科学》 2002年 第4卷 第2期   页码 36-41

摘要：

双层辉光离子渗金属技术已成功地在普通碳钢表面形成高速钢、其中包括时效硬化高速钢、不锈钢以及镍基合金等；该技术已成功地应用于手用锯条和机用锯条，使其齿部形成高速钢，锯条不仅具有高速钢的切削性能，而且柔韧不断;钛合金表面经离子渗钼等工处理后，Ti6Al4V的耐磨性得到大幅度提高;经离子渗铌等工艺处理后，TiAl金属间化合物的抗高温氧化性能明显改善。

在双层辉光离子渗金属技术的基础上，又发展了加弧辉光离子渗金属，双辉钎焊技术，双阴极辉光放电超硬薄膜合成技术，以及陶瓷表面金属化和异性材料焊接技术等。

关键词： 等离子体     等离子表面冶金     双层辉光离子渗金属    

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Characterisation of a microwave induced plasma torch for glass surface modification

Adam BENNETT, Nan YU, Fengzhou FANG, Marco CASTELLI, Guoda CHEN, Alessio BALLERI, Takuya URAYAMA

《机械工程前沿（英文）》 2021年 第16卷 第1期   页码 122-132 doi: 10.1007/s11465-020-0603-5

摘要： Microwave induced plasma torches find wide applications in material and chemical analysis. Investigation of a coaxial electrode microwave induced plasma (CE–MIP) torch is conducted in this study, making it available for glass surface modification and polishing. A dedicated nozzle is designed to inject secondary gases into the main plasma jet. This study details the adaptation of a characterisation process for CE–MIP technology. Microwave spectrum analysis is used to create a polar plot of the microwave energy being emitted from the coaxial electrode, where the microwave energy couples with the gas to generate the plasma jet. Optical emission spectroscopy analysis is also employed to create spatial maps of the photonic intensity distribution within the plasma jet when different additional gases are injected into it. The CE–MIP torch is experimentally tested for surface energy modification on glass where it creates a super-hydrophilic surface.

关键词： microwave induced plasma     spectrum analysis     surface modification    

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Response surface regression analysis on FeCrBSi particle in-flight properties by plasma spray

Runbo MA,Lihong DONG,Haidou WANG,Shuying CHEN,Zhiguo XING

《机械工程前沿（英文）》 2016年 第11卷 第3期   页码 250-257 doi: 10.1007/s11465-016-0401-2

摘要：

This work discusses the interactive effects between every two of argon flow rate, voltage, and spray distance on in-flight particles by plasma spray and constructs models that can be used in predicting and analyzing average velocity and temperature. Results of the response surface methodology show that the interactive effects between voltage and spray distance on particle in-flight properties are significant. For a given argon flow rate, particle velocity and temperature response surface are obviously bending, and a saddle point exists. With an increase in spray distance, the interactive effects between voltage and argon flow rate on particle in-flight properties appear gradually and then weaken. With an increase in voltage, the interactive effects between spray distance and argon flow rate on particle in-flight properties change from appearing to strengthening and then to weakening.

关键词： particle velocity     particle temperature     interactive effects     response surface    

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Sub-nanometer finishing of polycrystalline tin by inductively coupled plasma-assisted cutting

《机械工程前沿（英文）》 2023年 第18卷 第3期 doi: 10.1007/s11465-023-0751-5

摘要： Polycrystalline tin is an ideal excitation material for extreme ultraviolet light sources. However, the existence of grain boundary (GB) limits the surface roughness of polycrystalline tin after single-point diamond turning (SPDT). In this work, a novel method termed inductively coupled plasma (ICP)-assisted cutting was developed for the sub-nanometer finishing of polycrystalline tin. The relationship between ICP power, processing time, and modification depth was established by thermodynamic simulation, and the fitted heat transfer coefficient of polycrystalline tin was 540 W/(m2·K). The effects of large-thermal-gradient ICP treatment on the microstructure of polycrystalline tin were studied. After 0.9 kW ICP processing for 3.0 s, corresponding to the temperature gradient of 0.30 K/µm, the grain size of polycrystalline tin was expanded from a size of approximately 20–80 μm to a millimeter scale. The Taguchi method was used to investigate the effects of rotational speed, depth of cut, and feed rate on SPDT. Experiments conducted based on the ICP system indicated that the plasma-assisted cutting method promoted the reduction of the influence of GB steps on the finishing of polycrystalline tin, thereby achieving a surface finish from 8.53 to 0.80 nm in Sa. The results of residual stress release demonstrated that the residual stress of plasma-assisted turning processing after 504 h stress release was 10.7 MPa, while that of the turning process without the ICP treatment was 41.6 MPa.

关键词： plasma-assisted cutting     polycrystalline tin     single-point diamond turning     surface roughness    

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Non-thermal plasma enhances performances of biochar in wastewater treatment and energy storage applications

《化学科学与工程前沿（英文）》 2022年 第16卷 第4期   页码 475-483 doi: 10.1007/s11705-021-2070-x

摘要： Surface functionalization or modification to introduce more oxygen-containing functional groups to biochar is an effective strategy for tuning the physicochemical properties and promoting follow-up applications. In this study, non-thermal plasma was applied for biochar surface carving before being used in contaminant removal and energy storage applications. The results showed that even a low dose of plasma exposure could introduce a high number density of oxygen-functional groups and enhance the hydrophilicity and metal affinity of the pristine biochar. The plasma-treated biochar enabled a faster metal-adsorption rate and a 40% higher maximum adsorption capacity of heavy metal ion Pb2+. Moreover, to add more functionality to biochar surface, biochar with and without plasma pre-treatment was activated by KOH at a temperature of 800 °C. Using the same amount of KOH, the plasma treatment resulted in an activated carbon product with the larger BET surface area and pore volume. The performance of the treated activated carbon as a supercapacitor electrode was also substantially improved by>30%. This study may provide guidelines for enhancing the surface functionality and application performances of biochar using non-thermal-based techniques.

关键词： non-thermal plasma     surface functionalization     biochar modification     wastewater treatment     supercapacitor    

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Abatement of mixed volatile organic compounds in a catalytic hybrid surface/packed-bed discharge plasma

Lianjie Guo, Nan Jiang, Jie Li, Kefeng Shang, Na Lu, Yan Wu

《环境科学与工程前沿（英文）》 2018年 第12卷 第2期 doi: 10.1007/s11783-018-1017-z

摘要： In this study, post plasma-catalysis degradation of mixed volatile organic compounds (benzene, toluene, and xylene) has been performed in a hybrid surface/packed-bed discharge plasma reactor with Ag-Ce/ g-Al O catalyst at room temperature. The effect of relative air humidity on mixed VOCs degradation has also been investigated in both plasma-only and PPC systems. In comparison to the plasma-only system, a significant improvement can be observed in the degradation performance of mixed VOCs in PPC system with Ag-Ce/ g-Al O catalyst. In PPC system, 68% benzene, 89% toluene, and 94% xylene were degraded at 800 J·L , respectively, which were 25%, 11%, and 9% higher than those in plasma-only system. This result can be attributed to the high catalytic activity of Ag-Ce/ g-Al O catalyst to effectively decompose O and lead to generating more reactive species which are capable of destructing the VOCs molecules completely. Moreover, the presence of Ag-Ce/ g-Al O catalyst in plasma significantly decreased the emission of discharge byproducts (NO and O ) and promoted the mineralization of mixed VOCs towards CO . Adding a small amount of water vapor into PPC system enhanced the degradation efficiencies of mixed VOCs, however, further increasing water vapor had a negative impact on the degradation efficiencies, which was primarily attributed to the quenching of energetic electrons by water vapor in plasma and the competitive adsorption of water vapor on the catalyst surface. Meanwhile, the catalysts before and after discharge were characterized by the Brunauer-Emment-Teller and X-ray photoelectron spectroscopy.

关键词： Mixed VOCs     HSPBD plasma reactor     Degradation     Catalyst     Relative humidity    

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Formation mechanism and modeling of surface waviness in incremental sheet forming

《机械工程前沿（英文）》 2022年 第17卷 第2期 doi: 10.1007/s11465-022-0679-1

摘要： Improving and controlling surface quality has always been a challenge for incremental sheet forming (ISF), whereas the generation mechanism of waviness surface is still unknown, which impedes the widely application of ISF in the industrial field. In this paper, the formation mechanism and the prediction of waviness are both investigated through experiments, numerical simulation, and theoretical analysis. Based on a verified finite element model, the waviness topography is predicted numerically for the first time, and its generation is attributed to the residual bending deformation through deformation history analysis. For more efficient engineering application, a theoretical model for waviness height is proposed based on the generation mechanism, using a modified strain function considering deformation modes. This work is favorable for the perfection of formation mechanism and control of surface quality in ISF.

关键词： surface waviness     incremental sheet forming     numerical simulation     formation mechanism     deformation history    

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Closed surface modeling with helical line measurement data

LI Ruqiong, LI Guangbu, WANG Yuhan

《机械工程前沿（英文）》 2007年 第2卷 第1期   页码 72-76 doi: 10.1007/s11465-007-0012-z

摘要： Models for surface modeling of free-form surface and massive data points are becoming an important feature in commercial computer aided design/computer-aided manufacturing software. However, there are many problems to be solved in this area, especially for closed free-form surface modeling. This article presents an effective method for cloud data closed surface modeling from asynchronous profile modeling measurement. It includes three steps: first, the cloud data are preprocessed for smoothing; second, a helical line is segmented to form triangle meshes; and third, Bezier surface patches are created over a triangle mesh and trimmed to shape on an entire surface. In the end, an illustrative example of shoe last surface modeling is given to show the availability of this method.

关键词： free-form surface     helical     triangle     design/computer-aided manufacturing     effective    

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双层辉光离子渗金属技术特点

高原,徐晋勇,高清,安晋平,徐重

《中国工程科学》 2008年 第10卷 第2期   页码 26-30

摘要：

分析了双层辉光技术的特点，指出该技术在材料表面合金化方面，是一项适合于高熔点金属 表面合金化和采用高熔点金属对铁基或某些熔点较高的有色金属材料进行表面合金化的工艺技术.

关键词： 双层辉光离子渗金属技术     高熔点金属     空心阴极效应     阴极溅射     扩散    

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双辉等离子表面冶金技术的新进展

徐重,张高会,张平则,张艳梅,池成忠,袁庆龙

《中国工程科学》 2005年 第7卷 第6期   页码 73-78

摘要：

总结了近年来双层辉光离子渗金属技术的发展，介绍了以双辉工艺在钛及钛合金表面形成阻燃合金，采用无氢渗碳在钛及钛合金表面形成高硬抗磨层，在纯铁、碳钢等基材表面形成时效硬化高速钢，在纯铜表面形成Ti-Cu耐磨合金等表面冶金新技术。

关键词： 表面冶金     双层辉光离子渗金属     阻燃钛合金     无氢渗碳     时效硬化高速钢    

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Optimization and modeling of coagulation-flocculation to remove algae and organic matter from surfacewater by response surface methodology

Ziming Zhao, Wenjun Sun, Madhumita B. Ray, Ajay K Ray, Tianyin Huang, Jiabin Chen

《环境科学与工程前沿（英文）》 2019年 第13卷 第5期 doi: 10.1007/s11783-019-1159-7

摘要： Charge neutralization and sweep flocculation were the major mechanisms. Effect of process parameters was investigated. Optimal coagulation conditions were studied by response surface methodology. ANN models presented more robust and accurate prediction than RSM. Seasonal algal blooms of Lake Yangcheng highlight the necessity to develop an effective and optimal water treatment process to enhance the removal of algae and dissolved organic matter (DOM). In the present study, the coagulation performance for the removal of algae, turbidity, dissolved organic carbon (DOC) and ultraviolet absorbance at 254 nm (UV254) was investigated systematically by central composite design (CCD) using response surface methodology (RSM). The regression models were developed to illustrate the relationships between coagulation performance and experimental variables. Analysis of variance (ANOVA) was performed to test the significance of the response surface models. It can be concluded that the major mechanisms of coagulation to remove algae and DOM were charge neutralization and sweep flocculation at a pH range of 4.66–6.34. The optimal coagulation conditions with coagulant dosage of 7.57 mg Al/L, pH of 5.42 and initial algal cell density of 3.83 × 106 cell/mL led to removal of 96.76%, 97.64%, 40.23% and 30.12% in term of cell density, turbidity, DOC and UV254 absorbance, respectively, which were in good agreement with the validation experimental results. A comparison between the modeling results derived through both ANOVA and artificial neural networks (ANN) based on experimental data showed a high correlation coefficient, which indicated that the models were significant and fitted well with experimental results. The results proposed a valuable reference for the treatment of algae-laden surface water in practical application by the optimal coagulation-flocculation process.

关键词： Algae     Coagulation-flocculation     Response surface methodology     Artificial neural networks    

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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 221-236 doi: 10.1007/s11705-021-2061-y

摘要： To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

关键词： data-driven modeling     pharmaceutical organic synthesis     Lasso regression     dynamic response surface methodology    

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标题 作者 时间 类型 操作

Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Daniil Marinov

期刊论文

Towards an integrated modeling of the plasma-solid interface

Michael Bonitz, Alexey Filinov, Jan-Willem Abraham, Karsten Balzer, Hanno Kählert, Eckhard Pehlke, Franz X. Bronold, Matthias Pamperin, Markus Becker, Dettlef Loffhagen, Holger Fehske

期刊论文

等离子表面冶金技术的现状与发展

徐重

期刊论文

Characterisation of a microwave induced plasma torch for glass surface modification

Adam BENNETT, Nan YU, Fengzhou FANG, Marco CASTELLI, Guoda CHEN, Alessio BALLERI, Takuya URAYAMA

期刊论文

Response surface regression analysis on FeCrBSi particle in-flight properties by plasma spray

Runbo MA,Lihong DONG,Haidou WANG,Shuying CHEN,Zhiguo XING

期刊论文

Sub-nanometer finishing of polycrystalline tin by inductively coupled plasma-assisted cutting

期刊论文

Non-thermal plasma enhances performances of biochar in wastewater treatment and energy storage applications

期刊论文

Abatement of mixed volatile organic compounds in a catalytic hybrid surface/packed-bed discharge plasma

Lianjie Guo, Nan Jiang, Jie Li, Kefeng Shang, Na Lu, Yan Wu

期刊论文

Formation mechanism and modeling of surface waviness in incremental sheet forming

期刊论文

Allen Yi：Modeling and Fabrication of Antireflective Surface Structures（2019年10月10日）

2021年04月23日

会议视频

Closed surface modeling with helical line measurement data

LI Ruqiong, LI Guangbu, WANG Yuhan

期刊论文

双层辉光离子渗金属技术特点

高原,徐晋勇,高清,安晋平,徐重

期刊论文

双辉等离子表面冶金技术的新进展

徐重,张高会,张平则,张艳梅,池成忠,袁庆龙

期刊论文

Optimization and modeling of coagulation-flocculation to remove algae and organic matter from surfacewater by response surface methodology

Ziming Zhao, Wenjun Sun, Madhumita B. Ray, Ajay K Ray, Tianyin Huang, Jiabin Chen

期刊论文

Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

期刊论文