Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions

Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic performance.Herein,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA surface.Several variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type DhaA.Fluorescence spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic triad.Our findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.

Simulation of Start-Up Process of Turbofan Engine Based on Full-State Characteristics of Fan

Difficulties in obtaining component characteristics in the sub-idle state of rotor constrain the simulation capabilities of ground and windmill start-up processes for turbofan engines.This paper proposes a backbone feature method based on conventional characteristics parameters to derive the full-state characteristics of fan.The application of the fan’s full-state characteristics in component-level model of turbofan engine enables zero-speed iterative simulation for ground start-up process and windmill simulation for windmill start-up process,thereby improving the simulation capability of sub-idle state during turbofan engine start-up.

Teaching Experiment in Engineering Mechanics Based on Simulation Technology:A Case Study

This paper explores the integration of simulation technology in Engineering Mechanics(EM)teaching in vocational colleges.A case study was conducted using the tensile test as an example,and digital resources,such as colored Mises stress nephograms,were obtained.These resources were integrated into the original curriculum to conduct teaching experiments.The results show that the use of digital resources significantly improved the quality of teaching in EM.The integration of simulation technology in EM teaching provides a promising direction for the improvement of vocational education and the cultivation of high-quality skilled talents.The development and application of more simulation-based teaching cases should be studied by scholars.

Facet Engineering of Advanced Electrocatalysts Toward Hydrogen/Oxygen Evolution Reactions

The electrocatalytic water splitting technology can generate highpurity hydrogen without emitting carbon dioxide,which is in favor of relieving environmental pollution and energy crisis and achieving carbon neutrality.Electrocatalysts can effectively reduce the reaction energy barrier and increase the reaction efficiency.Facet engineering is considered as a promising strategy in controlling the ratio of desired crystal planes on the surface.Owing to the anisotropy,crystal planes with different orientations usually feature facet-dependent physical and chemical properties,leading to differences in the adsorption energies of oxygen or hydrogen intermediates,and thus exhibit varied electrocatalytic activity toward hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).In this review,a brief introduction of the basic concepts,fundamental understanding of the reaction mechanisms as well as key evaluating parameters for both HER and OER are provided.The formation mechanisms of the crystal facets are comprehensively overviewed aiming to give scientific theory guides to realize dominant crystal planes.Subsequently,three strategies of selective capping agent,selective etching agent,and coordination modulation to tune crystal planes are comprehensively summarized.Then,we present an overview of significant contributions of facet-engineered catalysts toward HER,OER,and overall water splitting.In particular,we highlight that density functional theory calculations play an indispensable role in unveiling the structure–activity correlation between the crystal plane and catalytic activity.Finally,the remaining challenges in facet-engineered catalysts for HER and OER are provided and future prospects for designing advanced facet-engineered electrocatalysts are discussed.

Practical Survey on Design and Testing of Flight Control Laws for Helicopter Engineering Simulators

A practical survey on engineering implementation of flight control laws on helicopter engineering simulators is proposed.Advances of helicopter engineering simulators are introduced.Practical flight control technologies are reviewed,with an emphasis on discussing the corresponding engineering simulation programs.Finally,the difficulties of implementing advanced control technologies are addressed,and the future development of helicopter engineering simulators are highlighted.

Development of nuclear power plant real-time engineering simulator

A nuclear power plant real-time engineering simulator was developed based on general-purpose ther- mal-hydraulic system simulation code RELAP5. It mainly consists of three parts:improved thermal-hydraulic system simulation code RELAP5,control and protection system and human-machine interface. A normal transient of CHASHMA nuclear power plant turbine step load change from 100% to 90% of full power,was simulated by the en- gineering simulator as an application example. This paper presents structure and main features of the engineering simulator,and application results are shown and discussed.

Marine Ranching Engineering Collaborative Innovation from the Perspective of Ecological Environment

As a resource development model with both economic and ecological functions,the environmental friendliness of marine ranching products meets the environmental needs of consumers.However,the lack of technological innovation ability limits the development of marine ranching.Therefore,this research builds a marine ranching collaborative innovation system with multi-agent participation.Evolutionary game theory is used to analyze strategic choices of all parties and the conditions of system equilibrium,and numerical simulation is used to analyze the effect of relevant factors.This paper integrates the benefits from the improvement of environmental friendliness into the payoff matrix,and explains the significance of collaborative innovation to the development of marine ranching from the perspective of ecological environment.The results showed:the participation willingness of marine ranching enterprises is positively related to open innovation subject,while the participation willingness of the other two parties is negatively related to the government;The incentive effect of collaboration is negatively correlated with the government’s will,positively correlated with the other two parties;The incentive effect of government subsidies positively affects the willingness of the three parties to participate.Finally,suggestions are provided for each participant to maintain the strategic choice of marine ranching collaborative innovation system.

新工科背景下化工虚拟仿真实训中心建设

在新工科背景下虚拟仿真技术融合到化工实践教学中可以有效解决实践教学困难,淮北师范大学化工专业通过强化师资队伍、更新教学理念和探索过程性考核等举措不断深化虚拟仿真中心建设。虚拟仿真的引入有助于提高本科生的创新精神、工程能力和安全意识,满足化工行业需求的创新型技术人才,为提高本科教学质量提供有力保障。

Application of BIM + Virtual Simulation Technology in Road Engineering Construction Technology and Organization Course

We focus on the goal of undergraduate talent training,consider the course features of Road Engineering Construction Technology and Organization,analyze the problems existing in the practical teaching of the course,use the advantages of BIM+virtual simulation technology,design a scientific and reasonable practical teaching content of Road Engineering Construction Technology and Organization,and address the contrast between the strong practical aspect of the traditional Road Engineering Construction Technology and Organization course and the lack of practical instruments in hope to improve students’learning autonomy,enhance the quality of practical teaching,achieve the training objectives of the course,and nurture applied technical talents.

大缸径柴油机燃烧系统优化模拟

为提高某缸径200 mm船用发电柴油机的燃油经济性,本文设计了活塞燃烧室和燃油喷射系统的升级方案并进行了模拟优化。升级方案提高了压缩比和燃油喷射压力,采用大径深比浅ω燃烧室配合158°喷油夹角喷油嘴。对不同方案下发动机的缸内工作过程进行了计算流体力学模拟,计算了高压指示功和放热率相位,分析了缸内温度、反应过量空气系数和速度分布及演化。模拟结果表明:升级方案能够提高发动机热效率。增加喷孔数并减小孔径,可以在保持NOx排放基本不变的条件下提高高压指示功4.5%,降低碳烟排放约60%。采用“平顶”浅ω燃烧室与158°喷油夹角喷雾配合,油气混合气快速进入余隙并形成逆时针的漩涡流动,能够加速油气混合和燃烧过程,提高热效率。

水雾粒子特性对呼吸性粉尘降尘效率影响研究

为有效去除工业生产中的呼吸性粉尘,提高水雾粒子对呼吸性粉尘的捕捉效率,基于三相流理论建立了高速气流中单颗粒雾-尘碰撞耦合数值模型。研究高速气流中单颗粒雾-尘碰撞耦合过程,分析雾-尘粒径比及相对速度对尘粒表面线积分润湿度的影响。结果表明,对于不同粒径等级的呼吸性粉尘,达到最佳润湿度对应的雾-尘粒径比不同,k(PM1)=15、k(PM2.5)=2和k(PM5)=1。在高速气流中雾-尘相对运动状态不同时,粉尘颗粒的最佳润湿度随雾-尘相对速度U增大而增大。搭建仿真试验模型,研究不同情况下水雾粒子的捕尘效率。结果表明,超音速雾化喷嘴对呼吸性粉尘的降尘效率为95.95%,单流体喷嘴降尘效率为82.98%。结合现场试验对比分析,验证雾-尘粒径比及相对速度对尘粒表面线积分润湿度的影响规律。结果表明,越符合粉尘粒子被捕捉的最佳粒径比的喷嘴的降尘效率越高,提高尘雾粒子碰撞速度可以提高对粉尘粒子的捕捉效率,为治理呼吸性粉尘及清洁化工业生产提供理论依据。

波纹板加固技术在铁路病害涵洞中的应用研究

涵洞是铁路的重要组成部分,也是日常管养中最容易忽略的铁路设备,涵洞结构的劣化状况和受力性能直接影响线路的安全与稳定。针对提速改造条件下重载铁路涵洞出现的承载能力不足、沉降过大、错位和耐久性降低等诸多问题,基于有限元分析、试验检测和工程应用等方法,开展拼装波纹板加固涵洞机理分析、波纹板关键参数加固涵洞性能与敏感性分析,以及波纹板加固涵洞实际工程应用技术研究。研究结果表明:既有涵洞采用波纹板加固技术后,涵洞结构整体刚度显著提高,涵洞顶板受力和变形明显降低,加固效果较好;同样尺寸条件下,相对于矩形和三角形波纹板结构,采用圆弧形波纹板加固涵洞后,其顶板跨中最大竖向位移和最大应力值均能减小20%及以上,圆弧形波纹板具有更好的加固效果;主力组合荷载作用下,随波纹板波高和波距增加,波纹板Mises应力表现为逐渐减小趋势,且Mises应力与涵洞跨度基本成反比关系。16座涵洞现场实测结果表明,采用波纹板加固后,不同跨径盖板涵和框构涵受力和变形显著降低,跨中挠度及动应变较加固前降低幅度均超过40%,波纹板技术在重载铁路病害涵洞中具有较好的加固效果。

考虑锚杆预应力作用下隧道围岩力学分析及参数设计

隧道工程中锚杆设计多依靠经验法和类比法,为研究预应力锚杆支护体系下围岩的力学效应,建立预应力锚杆与围岩力学耦合模型,考虑围岩开挖损伤效应,通过弹塑性力学理论推导出隧道开挖后围岩应力分布及径向位移解析表达式,采用有限差分软件FLAC3D进行算例验证并分析预应力锚杆参数对围岩状态的影响。研究结果表明:理论解析和数值模拟中最大切向应力和围岩塑性区半径分别为4.77 MPa、15 m和4.49 MPa、15.86 m,理论解析与数值模拟所计算隧道围岩应力分布、位移基本一致,在Ⅳ、Ⅴ级围岩地层中验证了理论解析解的合理性;随着预紧力增大,处于塑性区的围岩径向位移及塑性区半径逐渐减小,弹性区基本不受影响;当锚杆自由段长度位于塑性区时,随着锚杆长度增加,围岩塑性区径向位移及塑性区半径逐渐减小。在实际工程中应尽量增大锚杆预紧力,锚杆长度增加对围岩位移以及塑性区的发展控制效果有限,应控制锚杆自由段长度在塑性区内。

筋材布设方式对加筋土挡墙动力响应的影响

针对目前加筋土挡墙设计和施工中筋材布设方式大多为等长形的问题,提出一种倒梯形的筋材布设方式,并基于挡墙位移分区理论和有限差分Flac^(3D)数值模拟,建立加筋土挡墙三维分析模型,探讨不同峰值加速度下3种加筋土挡墙对位移、水平土压力、筋材拉应力及潜在破裂面的影响。结果表明,随峰值加速度增大,挡墙位移逐渐增大,同一荷载作用下,改变筋材布设方式,侧向水平位移减少9.3%,竖向沉降减少5.3%;3种形式挡墙水平土压力相差不大,最大水平土压力分布在挡墙的中下部;筋材拉应力随峰值加速度的增大,沿墙高从单峰型转化为双峰型分布,最大值位于挡墙中下部;潜在破裂面填土区破裂带的形状与筋材的布设方式有关。所提出的倒梯形筋材布设方式对加筋土挡墙的抗震效果更好,可为施工设计中加筋土挡墙筋材布设提供参考。

基于数据驱动的快速路合流区加速车道长度的研究

设计长度合理的加速车道能有效地缓解快速路合流区频繁出现的交通瓶颈问题,因此采用数据驱动方法对快速路合流区的加速车道长度进行研究。利用无人机设备测取了快速路合流区的交通数据,从交通流特性及车辆汇入行为这两个角度对实测数据进行分析,得到了合流区车辆的驾驶行为;根据合流区交通流特点,对数据集进行聚类分析,使用生成对抗式网络训练不同合流区汇入行为车辆的跟驰换道模型,并与实测数据和SUMO仿真软件中内置模型进行对比分析;应用生成对抗式网络模型进行交通环境仿真,选取速度、交通密度、交通冲突率指标建立奖励评价函数,得出了加速车道长度设计的推荐值。研究结果表明:采用主线车辆提前减速和向内侧车道换道这两种手段,可实现协同换道避让匝道汇入的车辆;相比SUMO软件内置模型,生成对抗式网络模型更加贴近实际情况;仿真得出的单车道平行式加速车道长度分别在100、80、60 km/h情况下的推荐值为280、240、200 m。

基于OBE理念的虚拟仿真实践教学体系建设与探索——以农业机械化及其自动化专业为例

实践教学是工程教育的重要组成部分,是培养和提高学生工程实践能力和科技创新能力的重要途径。该文剖析当前形势下农业机械化及其自动化专业实践教学环节存在的主要问题,总结虚拟仿真实践教学体系建设的实施举措,形成以行业对实践能力需求为引导、以学生发展为主线、以提高学生实践和创新能力为核心的“2+4+1”农机专业虚拟仿真实践教学体系。在实践教学各环节构建虚拟仿真实践平台、完善考核机制,通过虚拟仿真实践训练与实体实训的融合,促进农机专业人才的综合能力培养。

高速公路收费站ETC/MTC混合收费车道通行能力计算模型研究

分析了ETC/MTC混合收费车道入口ETC车辆占比αE和连续到达ETC车辆排队长度w对混合收费车道平均服务时间tS的影响;对SHAKER模型进行了修正,并对修正SHAKER模型参数进行了标定,建立VISSIM仿真模型对修正SHAKER模型的有效性进行了验证;分析了ETC/MTC混合收费车道通行能力与ETC车辆占比之间的关系,提出了考虑车辆平均服务时间的ETC/MTC混合收费车道入口通行能力估计模型,并与余弦函数模型进行了对比分析。结果表明:不同ETC车辆占比下,ETC/MTC混合收费车道入口通行能力修正SHAKER模型计算值和VISSIM模型仿真值的相对误差ε<10%,在允许范围之内,验证了修正SHAKER模型的有效性;ETC/MTC混合收费车道通行能力随着驶入混合车道ETC车辆占比的增大而增大;与余弦函数模型相比,笔者提出的估计模型更能反映ETC/MTC混合收费车道的交通运行特性。

建设项目全过程工程咨询价值增值机理仿真研究

研究全过程工程咨询价值增值机理,以促进全过程工程咨询的推广。从建设项目全生命周期出发,对全过程工程咨询项目价值增值的原理和影响因素进行识别和分析,运用系统动力学(SystemDynamics,SD)的方法,构建了全过程工程咨询服务模式价值增值系统模型,通过仿真分析揭示了全过程工程咨询服务模式的价值增值机理。结果显示:建设单位采用全过程工程咨询模式时,建设单位效益、咨询服务方效益及社会效益都会在项目建设全过程得到不同程度的提高。验证了项目决策、建设、运维之间的深度融合与项目建设阶段中设计与施工之间信息的流通,提升了项目规避风险的能力,拓宽了项目目标达成的途径。

出口结构对轴流式旋风分离器性能影响的数值模拟

为探究出口结构对轴流式旋风分离器性能的影响,通过大涡模拟与离散相模型耦合的数值方法,对4种不同出口结构轴流式旋风分离器进行数值模拟研究,同时,引入Omega准则识别内部空间涡结构。结果显示,在轴流式旋风分离器内部,叶片吸力面与导流锥底部形成了叶间通道涡与导流锥尾迹涡,且涡旋速度梯度大,并会将颗粒卷吸到涡核中心,使分离效率降低;楔形与弧形出口结构加剧了涡结构在出口管内破碎的现象,且较直筒型出口的压力损失更低。在弧形出口前设计直线段可减缓型面扩张,即混合型出口可进一步改善弧形出口的流阻与分离性能。总体来看,楔形出口和混合型出口的性能较好,可为轴流式旋风分离器的结构改进提供一定参考。

障碍物数量对含尘瓦斯爆炸特性影响的试验和数值模拟研究

为探究含尘瓦斯爆炸条件下不同数量障碍物的激励效应,运用中尺度激波管道和激光纹影系统,对比不同数量障碍物影响下含尘瓦斯爆炸的火焰传播和压力变化,分析爆炸流场结构的变化。通过数值模拟软件Fluent模拟含尘瓦斯爆炸,对试验结论进行补充说明。结果表明,障碍物对爆炸火焰的加速作用在单一瓦斯参与下更加强烈。煤尘的加入使得流场湍流度增大,混合爆炸释放更多能量,激波强度增大,爆炸压力提升。障碍物对火焰的影响仅在其附近有效,障碍物下游最大超压明显提升。随障碍物数量的增加,激波反复振荡、叠加,使得压力升高,湍流度增加,火焰形成射流并加速燃烧。火焰传播速度和最大超压与障碍物数量呈正相关关系。