Comparison of two statistical methods for handling missing values of quantitative data in Bayesian N-of-1 trials: a simulation study

Background:Missing data are frequently occurred in clinical studies.Due to the development of precision medicine,there is an increased interest in N-of-1 trial.Bayesian models are one of main statistical methods for analyzing the data of N-of-1 trials.This simulation study aimed to compare two statistical methods for handling missing values of quantitative data in Bayesian N-of-1 trials.Methods:The simulated data of N-of-1 trials with different coefficients of autocorrelation,effect sizes and missing ratios are obtained by SAS 9.1 system.The missing values are filled with mean filling and regression filling respectively in the condition of different coefficients of autocorrelation,effect sizes and missing ratios by SPSS 25.0 software.Bayesian models are built to estimate the posterior means by Winbugs 14 software.Results:When the missing ratio is relatively small,e.g.5%,missing values have relatively little effect on the results.Therapeutic effects may be underestimated when the coefficient of autocorrelation increases and no filling is used.However,it may be overestimated when mean or regression filling is used,and the results after mean filling are closer to the actual effect than regression filling.In the case of moderate missing ratio,the estimated effect after mean filling is closer to the actual effect compared to regression filling.When a large missing ratio(20%)occurs,data missing can lead to significantly underestimate the effect.In this case,the estimated effect after regression filling is closer to the actual effect compared to mean filling.Conclusion:Data missing can affect the estimated therapeutic effects using Bayesian models in N-of-1 trials.The present study suggests that mean filling can be used under situation of missing ratio≤10%.Otherwise,regression filling may be preferable.

Application of Modelica Based Multi- Domain Modeling and Simulation for Gravity-1

In the R&D phase of Gravity-1(YL-1), a multi-domain modeling and simulation technology based on Modelica language was introduced, which was a recent attempt in the practice of modeling and simulation method for launch vehicles in China. It realizes a complex coupling model within a unified model for different domains, so that technologists can work on one model. It ensured the success of YL-1 first launch mission, supports rapid iteration, full validation, and tight design collaboration.

Numerical Simulation of Tandem Using ZnS as a Buffer Layer Cu I(1-x) CaxSe2/CuGaSe2

In the global context of diversification of usable energy sources, the use of renewable energies, in particular solar photovoltaic energy, is becoming increasingly important. As such, the development of a new generation of photovoltaic cells based on the CIGS material is promising. Indeed, the efficiency of these cells has exceeded 20% in recent years. Thus, our work consists in the modeling of a tandem solar cell based on Cu(In,Ga)Se2 (CGS/CIGS). The goal is to optimize its physical and geometrical parameters in order to obtain a better photovoltaic conversion efficiency compared to other research works on tandem in the past. We used AMPS-1D software for the simulation. When we realize the tandem, the least efficient cell (CGS) imposes the current and the shape of the J-V characteristic of the tandem. We obtained a theoretical efficiency of 39.30% which is significantly higher than the efficiencies obtained in the past by other researchers with a short circuit current of 34.60 mA/cm2, an open circuit voltage of 1.74 V and a form factor of 65.20%. The simulation also showed that the high defect density in the material strongly impacts the performance of the tandem.

Performance Improvement of CIGS Solar Cell: A Simulation Approach by SCAPS-1D

Thin-film solar cells possess the distinct advantage of being cost-effective and relatively simple to manufacture. Nevertheless, it is of utmost importance to enhance their overall performance. In this research work, copper indium gallium selenide (CIGS)-based ultra-thin solar cell (SC) configuration (Ag/ZnO/ZnSe/CIGS/Si/Ni) has been designed and examined using SCAPS-1D. The numerical calculations revealed that this new design resulted in a substantial improvement in SC performance. This study explores the utilization of two absorber layers, CIGS and Si, both with a total of 2 μm thickness, to enhance device performance while reducing material costs, observing an increase in key SC parameters as the Si absorber layer thickness is increased, reaching a maximum efficiency of 29.13% when CIGS and Si thicknesses are set at 0.4 μm and 1.6 μm, respectively with doping absorber doping density of 1014 cm-3. Furthermore, we analyze the impact of variation in absorber and buffer layer thickness, as well as doping concentration, surface recombination velocity (SRV), electron affinity, series-shunt resistance, and temperature, on optimized CIGS SC parameters such as short-circuit current density (JSC), open circuit voltage (VOC), fill factor (FF), and power conversion efficiency (PCE). The findings yielded by the investigation offer significant elucidation regarding the fabrication of economically viable and highly efficient non-hazardous CIGS ultra-thin SC.

Molecular Dynamic Simulation of Melting Points of Trans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD） with Some Propellants

Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.

基于Hydrolight模型的太湖SDGSAT-1卫星悬浮物浓度反演研究

利用卫星遥感反演水体中的悬浮物浓度对水质监测和保护具有重要意义,在悬浮物浓度反演过程中,如何避免或最大程度降低水体中叶绿素a、有色可溶性有机物(Colored Dissolved Organic Matter,CDOM)的干扰是当前的技术难点。文章针对可持续发展科学卫星1号(SDGSAT-1)MII传感器,利用Hydrolight辐射传输模型,从理论上挖掘只与悬浮物强相关的反演因子,以此构建适用于MII影像的太湖悬浮物浓度反演模型,通过水体的实测数据和遥感数据对模型应用效果进行验证。结果表明:反演因子R′(B_5/B_3)与悬浮物浓度为强相关,同时与叶绿素a、CDOM浓度弱相关;利用R′(B_5/B_3)作为反演因子构建的幂函数模型为最优反演模型;将幂函数模型分别应用于实测数据和2022年5月4日的太湖SDGSAT-1 MII数据,两次验证试验显示反演结果和现场测量结果具有较强一致性,模型适用性较好。该研究可为SDGSAT-1卫星在湖泊水体悬浮物浓度监测、水资源评估与保护等提供一些技术参考。

高职1+X虚拟仿真实训教学模式研究

随着信息化技术的快速发展,虚拟仿真技术被普遍地应用在高职实践教学中。结合与工业机器人技术专业相关的1+X证书考核内容,构建1+X虚拟仿真实训教学模式,提出了对搭建虚拟仿真实训系统、调整专业课程教学内容、提升教师职业能力水平和改变学生单一实训模式进行改革的建议,在一定程度上解决了在实训教学过程中高投入、高损耗、高风险的“三高”问题,调动了学生自主学习的积极性,提高1+X证书考核通过率,从而培养高质量技能型人才。

1-甲基环丙烯缓释贴纸对模拟运输期间完熟期番茄果实品质的影响

完熟期番茄果实的成熟度高,生理代谢旺盛,不耐贮运。为了减轻高成熟度番茄果实运输过程中的损耗问题,将果实装入纸箱或泡沫箱,并添加1-甲基环丙烯(1-methylcyclopropene,1-MCP)缓释贴纸作为处理,于(30±5)℃条件下进行3 d的模拟运输试验(包含2 h的模拟振动)。以番茄果实的生理代谢、采后品质和相关酶活性为评价指标,分析1-MCP缓释贴纸和包装材料对番茄果实模拟运输期间品质的影响。结果表明,随着模拟运输时间延长,果实品质劣变加剧,包括硬度下降,形成瘀伤、伤呼吸、伤乙烯以及色泽变化。1-MCP缓释贴纸能降低果实的损伤指数、呼吸强度、乙烯生成速率、红色指数a^(*)、丙二醛含量和脂氧合酶活力,保持较高的硬度、亮度L^(*)、抗坏血酸含量,并诱导过氧化物酶和过氧化氢酶活力。此外,主成分分析表明纸箱包装更适合于贮藏环节,泡沫箱包装更适合于运输环节。综上,使用1-MCP缓释贴纸处理以及泡沫箱外包装可以更好地维持完熟期番茄果实运输期间的采后品质,为高成熟度番茄果实的物流配送及品质调控提供了技术参考。

Simulation of 1,3-Butadiene Production Process by Dimethylfomamide Extractive Distillation

Nowadays, extractive distillation is the main technique to produce 1,3-butadiene. This study simulated the 1,3-butadiene production process with DMF extractive distillation by Aspen Plus. The solvent ratio is the most important parameter to the extractive distillation process. The article has given out the proper solvent ratios, reflux ratios, distillate ratios, and bottom product ratios of the columns. It also discusses the thermal loads of several columns. The results of simulation are consequently compared with the plant data, which shows good accordance with each other.

龙川县米贝村1^(#)泥石流灾害特征与运动过程

受区域气流影响,广东省龙川县在2019年6月10—13日出现持续强降雨天气,累计降雨量超过260 mm,从而引起全县发生大量滑坡、泥石流灾害。以米贝村1^(#)泥石流为研究对象,在野外调查认识基础上,结合Fluent数值分析对这类低山丘陵区的小型泥石流灾害运动特征展开研究。研究发现:米贝村1^(#)泥石流受沟床粗糙度、纵坡降、流向等因素影响,其流速具有动态变化特征,总体表现为先增大再减小的发展趋势,泥石流物质的变化对其运动速度有一定影响。在整个过程中最大流速可达9.77 m/s,平均速度为3.31 m/s,与实际调查结果相符。研究成果不仅可直接为米贝村重在区灾后工程防治提供指导,对于东南沿海相似地区的降雨型滑坡-泥石流灾害的研究具有借鉴作用。

Study on numerical simulation of TA1-304 stainless steel explosive welding

In order to guide the explosive welding experiment of titanium-stainless steel,Three-dimensional numerical simulation of explosive welding,which select TA1 as flyer plate and 304 stainless steel as base plate,is carried out by using the LS-DYNA software and SPH-FEM coupling algorithm in the present study.The explosive welding window is calculated and established.It is found that the numerical simulation results are in good agreement with the experimental results.The displacement,velocity and pressure-time curves of characteristic elements show that the quality of explosive welding composites is superior.It is proved that SPH-FEM coupling algorithm is effective for explosive welding of TA1/304 stainless steel and can effectively guide the selection of explosive welding parameters.

Numerical simulation of a triple-junction thin-film solar cell based on μc-Si_(1-x)Ge_x :H

In this paper, a-Si：H/a-SiGe：H/μc-SiGe：H triple-junction solar cell structure is proposed. By the analyses of mi- croelectronic and photonic structures （AMPS-1D） and our TRJ-F/TRJ-M/TRJ-B tunneling-recombination junction （TRJ） model, the most preferably combined bandgap for this structure is found to be 1.85 eV/1.50 eV/1.0 eV. Using more realistic material properties, optimized thickness combination is investigated. Along this direction, a-Si：H/a-SiGe：H/μc-SiGe：H triple cell with an initial efficiency of 12.09% （Voc = 2.03 V, FF = 0.69, Jsc = 8.63 mA/cm^2, area = 1 cm^2） is achieved in our laboratory.

Numerical Simulation for Remediation Planning for 1,4-Dioxane-Contaminated Groundwater at Kuwana Illegal Dumping Site in Japan Based on the Concept of Verified Follow Up

At Kuwana illegal dumping site in Japan, where hazardous waste was illegally dumped, groundwater was severely contaminated by Volatile Organic Compounds (VOCs). Groundwater was already remedied by conducting Pump-and-Treat (P&T) after containment of all the waste by vertical slurry walls from 2002 to 2007. However, 1,4-dioxane was detected in both waste and groundwater outside of slurry walls after it was newly added into Japan environmental standards in late 2009, which suggested that the walls did not contain 1,4-dioxane completely. Our previous study developed a model to predict the 1,4-dioxane distribution in groundwater after the previous remediation at the site. In this study, numerical simulation was applied for remediation planning at the site based on the concept of Verified Follow Up (VF-UP) that had been proposed as a new approach to complete remediation effectively with consideration of future risks. The amount of waste to be removed and pumping plans were discussed by numerical simulation to achieve the remedial objective in which 1,4-dioxane in groundwater outside of walls is remedied within 10 years and 1,4-dioxane spreading throughout the walls is prevented in the case where a portion of waste is remained. Firstly, the amount of waste to be removed considering pumping plans for P&T was determined by scenario analysis. As a result, at least two-third of waste should be removed by combining with P&T. However, if the waste is remained, future risks of 1,4-dioxane spreading through the slurry walls may occur. Our simulation suggested that groundwater within the remaining waste must be pumped up at least 20 m3/d for containment of 1,4-dioxane within the remaining waste. In conclusion, our numerical simulation determined the amount of waste to be removed and the pumping plans for P&T to achieve the remedial objective effectively considering future risks based on the concept of VF-UP.

A Study of the Structural Properties and Thermal Stability of Chitosanases EAG1 by Molecular Dynamics Simulations

Chitosanases EAG1, a classical glycoside hydrolase from Bacillus ehimensis, is relatively unstable with higher temperature. This shortcoming seriously restricts its industrial application. Therefore, it is crucial to clarify the theoretical basis of thermo stability and to produce enzymes with high activity and stability. Using the structural modeling and molecular dynamical simulation, residues Leu84, Gly113, Asp116, Ala207 and Leu286 were believed to be the key residues for structural stability. Then the predicted residue Leu84 was mutated to ALA. It was shown that the L84A mutation can improve the thermal stability of chitosanases EAG1. Together with previous studies, mutations of G113C, D116C, A207C and L286C forms two sulfur bonds can change the thermal stability of EAG1. The results suggest that the thermal stability of EAG1 could be engineered by site-directed mutagenesis on the conserved residues. This protocol could be employed for improving thermal stability of other chitosanases EAG1.

Effect of Valence Band Tail Width on the Open Circuit Voltage of P3HT:PCBM Bulk Heterojunction Solar Cell:AMPS-1D Simulation Study

The effect of the valence band tail width on the open circuit voltage of P3HT：PCBM bulk heterojunction solar cell is investigated by using the AMPS-1D computer program. An effective medium model with exponential valence and conduction band tail states is used to simulate the photovoltaic cell. The simulation result shows that the open circuit voltage depends Iinearly on the logarithm of the generation rate and the slope depends on the width of the valence band tail. The open circuit voltage decreases with the increasing width of the band tail. The dark and light ideality factors increase with the width of the valence band tail.

二级公路“2+1”车道超车段长度设置及仿真

二级公路在中国公路网中占有重要地位,一般采用双向两车道布局。然而,当交通流量达到一定水平时,二级公路的双车道布局模式很难满足车辆在行驶过程中的超车需求。“2+1”车道布局为上述问题提供了很好的解决方案,但如何确定最佳超车段长度已成为一个新问题。以“2+1”车道二级公路为研究对象,通过采用微观交通仿真技术,以延误和速度为评价指标,针对不同的流量和车型组合对超车段长度开展了仿真分析和评价,结果表明:在“2+1”车道布局模式下,超车段的通行效率有显著提高,超车段的最佳长度为1.2 km。

Optimization of Mo/Cu(In,Ga)Se2/CdS/ZnO Hetero-Junction Solar Cell Performance by Numerical Simulation with SCAPS-1D

The paper presents a one-dimensional simulation study of chalcopyrite Cu(In,Ga)Se2(CIGS)solar cells,where the effects of the variation of CIGS,CdS,and ZnO layers are presented.Additionlly the influence of the variation of doping and the defects density of shallow uniform donors and acceptors types are also presented.The analyse of the simulation results shows that recombination inside the space charge region(SCR)decrease more our CIGS solar cell model performance.We also found that the electrical parameters increase with increasing CIGS absorber doping density exception of JSC values that reach their maximum at 1016cm-3 and decrease due to recombination of charge carriers in the p-n junction particularly the recombination inside the SCR.We also stressed the fact that the effects of shallow uniforme donor density is very low on the performance of our CIGS solar cell model is important because it will allow to control the width of space charge region from shallow uniform acceptors defect density that has a strong influence on the different electrical parameters.Yet,good optimization of performance of the CIGS-based solar cell necessarily passes though a good control of the space charge region width and will constitute a boosting perspective for the preparation of our next paper.We contact that the results obtained of the numerical simulation with SCAPS-1D show a good agreement comparatively of the literature results.The simulation of our CIGS solar cell presents best performances if the values of the absorber layer thickness is in the range of 0.02 to 0.03μm,the buffer layer thickness is in the range of 0.02 to 0.06μm and the defects density of shallow uniform acceptors types is in the range of 1015 to 1017cm-3.

Formation of Tianwen-1 landing crater and mechanical properties of Martian soil near the landing site

After landing in the Utopia Planitia,Tianwen-1 formed the deepest landing crater on Mars,approximately 40 cm deep,exposing precious information about the mechanical properties of Martian soil.We established numerical models for the plume-surface interaction(PSI)and the crater formation based on Computational Fluid Dynamics(CFD)methods and the erosion model modified from Roberts’Theory.Comparative studies of cases were conducted with different nozzle heights and soil mechanical properties.The increase in cohesion and internal friction angle leads to a decrease in erosion rate and maximum crater depth,with the cohesion having a greater impact.The influence of the nozzle height is not clear,as it interacts with the position of the Shock Diamond to jointly control the erosion process.Furthermore,we categorized the evolution of landing craters into the dispersive and the concentrated erosion modes based on the morphological characteristics.Finally,we estimated the upper limits of the Martian soil’s mechanical properties near Tianwen-1 landing site,with the cohesion ranging from 2612 to 2042 Pa and internal friction angle from 25°to 41°.

二级公路“2+1”车道布局模式关键设计参数研究

采用“2+1”车道布局有利于解决现状双车道二级公路车辆排队、强行超车等问题,但由于目前国内尚未针对“2+1”车道设计理论开展系统研究,其工程实践非常欠缺。通过对公路设计规范、国外“2+1”车道设计等资料的分析,确定了二级公路“2+1”车道布局概念模式,并运用交通工程与交通安全方法,对“2+1”车道二级公路超车段、合流与分流渐变段长度等关键参数开展了理论分析,然后运用交通仿真手段,采用效率评价指标对理论分析结果进行测试、调优,最终确定了“2+1”车道设计最优参数及适应交通量。其研究成果能为“2+1”车道在我国二级公路上的应用提供技术参考,有望丰富我国二级公路设计建设相关标准。

基于片段生长技术的PD-1/PD-L1小分子抑制剂的设计

目的 基于片段生长技术开发小分子PD-L1抑制剂。方法 根据已知的苯甲酰苯胺活性片段结构,使用FDA碎片库进行片段生长,然后使用分子对接和分子动力学对其进行进一步筛选,最终通过体外实验获得活性化合物。结果 获得一系列包含苯甲酰苯胺片段的分子库,其中有8个打分较高的分子,分子动力学模拟表明776191具有最高的结合能,体外抑制实验证明776191具有一定的抑制PD-1/PD-L1结合活性。结论 776191是一种具有新型结构的PD-1/PD-L1抑制剂,这一研究丰富了PD-1/PD-L1抑制剂的多样性,为其开发提供了新的设计思路。