Summary of the 11th Conference on Magnetic Confined Fusion Theory and Simulation

This conference report summarizes recent progress in plasma theory and simulation that was presented in contributed papers and discussions at the 11th Conference on Magnetic Confined Fusion Theory and Simulation(CMCFTS)held in Chengdu,China,27–30 October,2023.Progress in various fields has been achieved.For example,results on zonal flow generation by mode coupling,simulations of the key physics of divertor detachment,energetic particle effects on magnetohydrodynamic(MHD)modes in addition to ion-and electron-scale turbulence,physics of edge coherent modes and edge-localized modes,and the optimization of ion heating schemes as well as confinement scenarios using advanced integrated modeling are presented at the conference.In this conference,the scientific research groups were organized into six categories:(a)edge and divertor physics;(b)impurity,heating,and current drive;(c)energetic particle physics;(d)turbulent transport;(e)MHD instability;and(f)integrated modeling and code development.A summary of the highlighted progress in these working groups is presented.

Numerical Simulation of the Settling Flux of Biodeposition in a Bay with Cage Culture Through Similarity Theory and a Simplified Pollution Source

The settling flux of biodeposition affects the environmental quality of cage culture areas and determines their environmental carrying capacity.Simple and effective simulation of the settling flux of biodeposition is extremely important for determining the spatial distribution of biodeposition.Theoretically,biodeposition in cage culture areas without specific emission rules can be simplified as point source pollution.Fluent is a fluid simulation software that can simulate the dispersion of particulate matter simply and efficiently.Based on the simplification of pollution sources and bays,the settling flux of biodeposition can be easily and effectively simulated by Fluent fluid software.In the present work,the feasibility of this method was evaluated by simulation of the settling flux of biodeposition in Maniao Bay,Hainan Province,China,and 20 sampling sites were selected for determining the settling fluxes.At sampling sites P1,P2,P3,P4,P5,Z1,Z2,Z3,Z4,A1,A2,A3,A4,B1,B2,C1,C2,C3 and C4,the measured settling fluxes of biodeposition were 26.02,15.78,10.77,58.16,6.57,72.17,12.37,12.11,106.64,150.96,22.59,11.41,18.03,7.90,19.23,7.06,11.84,5.19 and 2.57 g d^(−1)m^(−2),respectively.The simulated settling fluxes of biodeposition at the corresponding sites were 16.03,23.98,8.87,46.90,4.52,104.77,16.03,8.35,180.83,213.06,39.10,17.47,20.98,9.78,23.25,7.84,15.90,6.06 and 1.65 g d^(−1)m^(−2),respectively.There was a positive correlation between the simulated settling fluxes and measured ones(R=0.94,P=2.22×10^(−9)<0.05),which implies that the spatial differentiation of biodeposition flux was well simulated.Moreover,the posterior difference ratio of the simulation was 0.38,and the small error probability was 0.94,which means that the simulated results reached an acceptable level from the perspective of relative error.Thus,if nonpoint source pollution is simplified to point source pollution and open waters are simplified based on similarity theory,the setting flux of biodeposition in the open waters can be simply and effectively simulated by the fluid simulation software Fluent.

Complex adaptive system theory,agent-based modeling,and simulation in dominant technology formation

Dominant technology formation is the key for the hightech industry to“cross the chasm”and gain an established foothold in the market(and hence disrupt the regime).Therefore,a stimulus-response model is proposed to investigate the dominant technology by exploring its formation process and mechanism.Specifically,based on complex adaptive system theory and the basic stimulus-response model,we use a combination of agent-based modeling and system dynamics modeling to capture the interactions between dominant technology and the socio-technical landscape.The results indicate the following:(i)The dynamic interaction is“stimulus-reaction-selection”,which promotes the dominant technology’s formation.(ii)The dominant technology’s formation can be described as a dynamic process in which the adaptation intensity of technology standards increases continuously until it becomes the leading technology under the dual action of internal and external mechanisms.(iii)The dominant technology’s formation in the high-tech industry is influenced by learning ability,the number of adopting users and adaptability.Therein,a“critical scale”of learning ability exists to promote the formation of leading technology:a large number of adopting users can promote the dominant technology’s formation by influencing the adaptive response of technology standards to the socio-technical landscape and the choice of technology standards by the socio-technical landscape.There is a minimum threshold and a maximum threshold for the role of adaptability in the dominant technology’s formation.(iv)The socio-technical landscape can promote the leading technology’s shaping in the high-tech industry,and different elements have different effects.This study promotes research on the formation mechanism of dominant technology in the high-tech industry,presents new perspectives and methods for researchers,and provides essential enlightenment for managers to formulate technology strategies.

Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT)

The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.

SO_(2)对K2CO_(3)吸附CO_(2)性能影响的实验及DFT机理研究

电站锅炉的尾气在脱硫后含有微量的SO_(2),导致CO_(2)吸附剂性能变差。根据电厂烟气的组分,采用模拟烟气在实验室条件下对K2CO_(3)吸附剂的CO_(2)吸附性能及SO_(2)对CO_(2)吸附的影响进行实验研究。结合XRD分析,利用密度泛函理论(density functional theory,DFT)对SO_(2)在K2CO_(3)吸附剂上的影响及CO_(2)吸附机理进行理论研究。结果表明,受SO_(2)分子S原子活跃的s轨道影响,S的p轨道及O原子活性均增强,与K2CO_(3)表面O原子价带顶能带简并,SO_(2)被优先吸附在K2CO_(3)表面的O顶位,并将CO_(2)推离吸附剂表面,导致吸附剂活性位点虽有空余却无法吸附CO_(2)。在实验中表现为:模拟烟气中CO_(2)体积浓度为10%时,气氛中体积浓度为0.007%的SO_(2)会使吸附剂的吸附量由1.65 mmol/g降低至1.01 mmol/g。提出CO_(2)与H2O在K2CO_(3)(001)表面的吸附机理,理论计算的反应活化能为40.7 kJ/mol,反应热为-54.9 kJ/mol。

Summary of the 10th Conference on Magnetically Confined Fusion Theory and Simulation(CMCFTS)

This paper gives a summary of the organization and the presentations delivered at the 10th Conference on Magnetically Confined Fusion Theory and Simulation(CMCFTS)held in Zhuhai,China,from 28th to 31st October 2022.The conference focused on the latest progress in the research of the magnetic confined fusion plasma theory and simulations,as well as the largescale numerical simulation techniques developed in recent years.This conference is held both online and offline,with about 110 domestic participants from 18 institutes participating in the live conference,and the statistical data from the live broadcast platform indicated that the online conference attracted over 20000 views per day.A summary of the conference is given,and the history of the CMCFTS is presented.A brief introduction to the poster section is also included in this paper.

LiODFP在锂离子电池正极氧化分解的DFT研究

使用密度泛函理论(DFT),研究锂盐二氟二草酸磷酸锂(LiODFP)作为成膜添加剂在锂离子电池正极的作用机理。各研究体系的氧化电势理论计算值的排列顺序为:碳酸酯(包括EC、PC、EMC和DMC)>ODFP^(-)(单分子)≈碳酸酯-ODFP^(-)配合物。ODFP^(-)优先于碳酸酯发生氧化反应,ODFP^(-)结构分解的路径比EC分子分解的路径更容易进行。EC+ODFP^(-)-e体系可能发生的分解反应路径是ODFP^(-)结构开环,生成CO、CO_(2)和自由基R1。R1可能进一步发生自由基终止反应,生成含有氟代磷酸盐单体的低聚物,从而抑制碳酸酯溶剂分子的氧化分解。

羟基钙(CaOH^(+))在铜砷分离中对毒砂抑制机理的DFT研究

黄铜矿与毒砂浮选分离中,Cu^(2+)总是不可避免地活化毒砂,使其混入铜精矿产品中,从而降低产品的质量。石灰作为毒砂的有效抑制剂,其有效成分为CaOH^(+)。本研究采用密度泛函理论(DFT),分析CaOH^(+)对毒砂的抑制机理。DFT计算结果表明,CaOH^(+)能够使Cu^(2+)离开毒砂表面,削弱其活化作用;毒砂表面的Fe^(2+)和Cu^(2+)失去的电子对与CaOH^(+)的LUMO+1轨道形成反馈π键,导致Fe、Cu的活性被CaOH^(+)降低,从而对毒砂形成强抑制作用。这表明无论毒砂是否被Cu^(2+)活化,CaOH^(+)均能吸附在其表面,达到抑制效果。

A new method for evaluating the firing precision of multiple launch rocket system based on Bayesian theory

How to effectively evaluate the firing precision of weapon equipment at low cost is one of the core contents of improving the test level of weapon system.A new method to evaluate the firing precision of the MLRS considering the credibility of simulation system based on Bayesian theory is proposed in this paper.First of all,a comprehensive index system for the credibility of the simulation system of the firing precision of the MLRS is constructed combined with the group analytic hierarchy process.A modified method for determining the comprehensive weight of the index is established to improve the rationality of the index weight coefficients.The Bayesian posterior estimation formula of firing precision considering prior information is derived in the form of mixed prior distribution,and the rationality of prior information used in estimation model is discussed quantitatively.With the simulation tests,the different evaluation methods are compared to validate the effectiveness of the proposed method.Finally,the experimental results show that the effectiveness of estimation method for firing precision is improved by more than 25%.

Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach

In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier.

表面活性剂在气液界面层性质的DFT理论研究

在温度273.15 K、压力1.013×10^(5) Pa条件下,该文采用密度泛函理论计算方法,应用Gaussian 03程序B3LYP方法6-31G基组对十二烷基二甲基氧化胺及十二烷基磺酸钠的水合物结构(水分子数n=1~3)进行了全优化计算,从分子水平上研究了在气液界面层中表面活性剂分子与水之间的相互相用,并对界面的形成、稳定性和影响因素进行了分析.分析结果表明:表面活性剂与水分子以氢键形成了稳定的水合物,在水合物中发生明显的电荷从表面活性剂分子向水分子的迁移现象,水合过程体系的吉布斯自由能降低,是一个自发的过程.通过计算水合物的电荷分布规律,对气液界面层表面活性剂分子间相互作用及排布方式进行了理论研究.研究结果表明:表面活性剂疏水基团与亲水基团连接部分带有与亲水基同种电荷,而远离亲水基的一端带有部分负电荷;气液界面层表面活性剂可以通过氢键及静电作用力形成稳定有序的排布.对十二烷基二甲基氧化胺及十二烷基磺酸钠复配协同增效作用进行了理论解释,表面活性剂水合物分子间除了氢键作用外,还存在较强的正负电荷静电作用力,从而提高了其界面稳定性.

水溶液环境下手性配合物Phe·Ca^(2+)对映异构机理的DFT研究

采用DFT(density functional theory)的M06-2X、MN15方法和处理溶剂效应的SMD模型方法,研究了水溶液中S-苯丙氨酸(S-Phe)与二价钙(Ca^(2+))配合物(Phe·Ca^(2+))的对映异构。反应通道研究发现,S-Phe·Ca^(2+)的对映异构可在质子以N和O分别为桥以及O和N联合为桥迁移的3个通道上实现。计算表明:最优势通道是质子以N为桥迁移,隐性水溶剂效应下决速步自由能垒是227.5 kJ/mol,显性水溶剂效应下该能垒降至108.0~117.6 kJ/mol。结果表明:水溶液中手性Phe·Ca^(2+)的消旋过程十分缓慢,将其用于生命体同补苯丙氨酸和钙元素可能比较安全。

水液相下苯丙氨酸钾配合物对映异构的DFT研究

采用DFT(密度泛函理论)的M06-2X、MN15方法和处理溶剂效应的SMD模型方法,研究了水液相环境下手性苯丙氨酸钾配合物(Phe·K^(+))的对映异构。研究发现:手性Phe·K^(+)的对映异构可在质子只以氧为桥、以氧和氮联合为桥和只以氮为桥迁移的3个通道上实现。计算表明:质子只以氮为桥迁移是最优势反应通道,隐性水溶剂效应下决速步的自由能垒是220.0 kJ/mol,显性水溶剂效应下该能垒降到114.0至122.8kJ/mol之间。结果表明:水液相下手性Phe·K^(+)的消旋反应过程十分缓慢,苯丙氨酸钾短期用于生命体同补苯丙氨酸和钾元素比较安全。

Growth Mechanism of Microcrystalline Silicon Films by Scaling Theory and Monte Carlo Simulation

Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.

水液相下Phe分子与Na^(+)配合物对映异构的DFT研究

该文采用DFT(密度泛函理论)的M06-2X、MN15方法和处理溶剂效应的SMD模型方法,研究了在水液相下苯丙氨酸与钠离子配合物(Phe•Na^(+))的对映异构.研究结果发现:手性Phe•Na^(+)的对映异构可在质子只以氧为桥、以氧和氮联合为桥和只以氮为桥迁移的3个通道上实现.反应势能面计算结果表明:质子只以氮为桥迁移的反应通道最优势,其余2个反应通道处于劣势.在隐性水溶剂效应下优、劣通道的速度决定步骤的自由能垒分别为228.0和255.8 kJ•mol^(-1),在显性水溶剂效应下优、劣通道的速度决定步骤的自由能垒分别降至111.7~122.0 kJ•mol^(-1)和142.2~145.8 kJ•mol^(-1).研究结果表明:在水液相下手性Phe•Na^(+)的消旋速度极慢,苯丙氨酸钠短期用于生命体同补苯丙氨酸和钠元素比较安全.

Effects of Fatty Acids on Low-Sulfur Diesel Lubricity:Experimental Investigation, DFT Calculation and MD Simulation

The continuous reduction in sulfur content of fuels would lead to diesel fuel with poor lubricity which could re- sult in engine pump failure. In the present work, fatty acids were adopted as lubricity additives to low-sulfur diesel fuel. It was attempted to correlate the molecular structures of fatty acids, such as carbon chain length, degree of saturation and hy- droxylation, to their lubricity enhancement, which was evaluated by the High-Frequency Reciprocating Rig （HFRR） meth- od. The efficiency order was supported by the density functional theory （DFT） calculations and the molecular dynamics （MD） simulations. The lubricity enhancing properties of fatty acids are mainly determined by the cohesive energy of adsorbed films furmed on iron surface. The greater the cohesive energy, the more efficiently the fatty acid would enhance the lubricity of low-sulfur diesel fuel.

Probability estimation based on grey system theory for simulation evaluation

In the evaluation of some simulation systems, only small samples data are gotten due to the limited conditions. In allusion to the evaluation problem of small sample data, an interval estimation approach with the improved grey confidence degree is proposed.On the basis of the definition of grey distance, three kinds of definition of the grey weight for every sample element in grey estimated value are put forward, and then the improved grey confidence degree is designed. In accordance with the new concept, the grey interval estimation for small sample data is deduced. Furthermore,the bootstrap method is applied for more accurate grey confidence interval. Through resampling of the bootstrap, numerous small samples with the corresponding confidence intervals can be obtained. Then the final confidence interval is calculated from the union of these grey confidence intervals. In the end, the simulation system evaluation using the proposed method is conducted. The simulation results show that the reasonable confidence interval is acquired, which demonstrates the feasibility and effectiveness of the proposed method.

Adsorption of Diblock Copolymers from Non-selective Solvent: Comparison Between Scheutjens-Fleer Theory and Monte Carlo Simulation

Systematic comparison between computer simulation results and those predicted by Scheutjens-Fleer (SF) self-consistent-field theory is presented for the adsorption of diblock copolymers from a non-selective solvent on attractive surface. It is shown that although SF is a mean-field theory, it can qualitatively describe the adsorption phenomena of diblock copolymers. However, systematic discrepancy between the theory and simulation still exists. The approximations inherited in the mean-field theory such as random mixing inside a layer and the allowance of direct back folding may be responsible to those deviations.

Discussion on the Hillert Theory of Normal Grain Growthwith a Modified Monte Carlo Simulation

On the basis of analyzing some limitations in the existing algorithm, a modified Monte Carlo methodwas proposed to simulate two-dimensional normal grain growth. With the modified method. the simulated time exponent of grain growth attained n=0.49±0.01, which is very close to the theoretical value of the steady graingrowth n=0.5, indicating the possibility to investigate the total process of normal grain growth. The relationbetween the Hillert and the von Neumann equations were studied and identified, the Hillert's basic equation hasbeen found to hold during the normal grain growth. The grain size distribution was found to van continuouslyand slowly with the simulated time in the total growth process, the lognormal and the Hillert functions may betwo types of the expression forms during its transition, and the later seemingly corresponds at the distribution ofthe steady stage were n≈0.50.

A review of rockburst:Experiments,theories,and simulations

Rockburst is becoming a huge challenge for the utilization of deep underground space.Extensive efforts have been devoted to investigating the rockburst behavior and mechanism experimentally,theoretically,and numerically.The aim of this review is to discuss the novel development and the state-of-the-art in experimental techniques,theories,and numerical approaches proposed for rockburst.The definition and classification of rockburst are first summarized with an in-depth comparison among them.Then,the available laboratory experimental technologies for rockburst are reviewed in terms of indirect and direct approaches,with the highlight of monitoring technologies and data analysis methods.Some key rockburst influencing factors(i.e.size and shape,rock types,stress state,water content,and temperature)are analyzed and discussed based on collected data.After that,rockburst theories and mechanisms are discussed and evaluated,as well as the microscopic observation.The simulation approaches of rockburst are also summarized with the highlight of optional novel numerical methods.The accuracy,stability,and reliability of different experimental,theoretical and numerical approaches are also compared and assessed in each part.Finally,a summary and some aspects of prospective research are presented.