Multi-scale computation methods: Their applications in lithium-ion battery research and development

Based upon advances in theoretical algorithms, modeling and simulations, and computer technologies, the rational design of materials, cells, devices, and packs in the field of lithium-ion batteries is being realized incrementally and will at some point trigger a paradigm revolution by combining calculations and experiments linked by a big shared database,enabling accelerated development of the whole industrial chain. Theory and multi-scale modeling and simulation, as supplements to experimental efforts, can help greatly to close some of the current experimental and technological gaps,as well as predict path-independent properties and help to fundamentally understand path-independent performance in multiple spatial and temporal scales.     

Sensitivity of heavy-ion-induced single event burnout in SiC MOSFET

The energy deposition and electrothermal behavior of SiC metal-oxide-semiconductor field-effect transistor(MOSFET)under heavy ion radiation are investigated based on Monte Carlo method and TCAD numerical simulation.The Monte Carlo simulation results show that the density of heavy ion-induced energy deposition is the largest in the center of the heavy ion track.The time for energy deposition in SiC is on the order of picoseconds.The TCAD is used to simulate the single event burnout(SEB)sensitivity of SiC MOSFET at four representative incident positions and four incident depths.When heavy ions strike vertically from SiC MOSFET source electrode,the SiC MOSFET has the shortest SEB time and the lowest SEB voltage with respect to direct strike from the epitaxial layer,strike from the channel,and strike from the body diode region.High current and strong electric field simultaneously appear in the local area of SiC MOSFET,resulting in excessive power dissipation,further leading to excessive high lattice temperature.The gate-source junction area and the substrate-epitaxial layer junction area are both the regions where the SiC lattice temperature first reaches the SEB critical temperature.In the SEB simulation of SiC MOSFET at different incident depths,when the incident depth does not exceed the device's epitaxial layer,the heavy-ion-induced charge deposition is not enough to make lattice temperature reach the SEB critical temperature.     

Theoretical Studies on the Proton Transfer Mechanism in Four-water Hydrated Glycine Complexes

The mp2/6-31++g**//b3lyp/6-31++g** method has been employed to study the proton transfer mechanism in 4H2O-glycine complexes(4W-G).Compared with bare glycine the four-water hydrated neutral glycine complexes(4W-GN) can turn into the corresponding zwitterionic glycine(4W-GZ) through proton transfer.The most stable conformation of 4W-GZ has a "double water-chain" structure and is more stable than its corresponding precursor 4W-GN by 0.97 KJ/mol though it is less stable than the most stable 4W-GN by 7.80 KJ/mol.It is a spontaneous reaction to form the most stable conformation of 4W-GZ,and the potential barrier is only 1.97 KJ/mol,so the probability of this reaction is very high and the most stable 4W-GZ may be detected in experiment or in the early stage of experiment.     

Zno纳米粒子在PS中空微反应器中的合成与光学性能

通过种子乳液聚合合成核壳结构的聚甲基丙烯酸甲酯/聚苯乙烯(PMMA/PS)复合微球,通过酸碱溶胀法进一步制备出次微米级的PS中空微球. 将此中空微球作为微反应器,使在ZnO纳米粒子前驱体溶液中溶胀, 最终ZnO纳米粒子在PS中空微球中原位生成. 实验表明, 组成ZnO纳米粒子前驱体溶液的两种组 分(CH₃COO)₂Zn和LiOH的滴加顺序不同对最终生成的ZnO纳米粒子的尺寸和负载效率有很大的影响,但并不改变ZnO纳米粒子的晶型. 复合物的光致发光和UV-Vis吸     

Fe2O3/CNT催化湿法H2O2氧化苯酚

通过化学沉积法和热处理得到多壁碳纳米管负载Fe2O3催化剂 Fe2O3/CNT, Fe2O3的负载质量分数约为15.1%,XRD表征显示,负载的Fe2O3存在α和γ这2种晶型。考察了Fe2O3/CNT催化湿式H2O2氧化去除废水中苯酚催化性能,通过苯酚的去除率及反应过程中催化剂活性组分的溶出总量,研究了催化剂制备过程中添加聚乙烯醇对催化剂性能的影响。在苯酚和H2O2初始浓度分别为350和1 500 mg/L、催化剂投加量为1.0 g/L、温度80 ℃条件下,经过240 min的反应,苯酚去除率达100％,COD去除率为86.1％。     

百万吨级乙烯压缩机加气流动特性研究

级间加气是乙烯工业节能增产的重要手段,特别是百万吨乙烯压缩机加气量高达8倍于上游通流流量,对下游叶轮气动匹配及整机性能影响巨大.目前关于压缩机加气特性及与通流相互影响的研究鲜有报道.本文基于计算流体动力学方法,建立了通流部件与径向加气室内部流动的耦合模型,并以百万吨乙烯压缩机为研究对象,通过分析上一级通流特性、通流-加...     

尖海龙提取物抗癌作用的研究

制备尖海龙提取物,再将其分别作用于Hela,SK-RB-3细胞系,从细胞形态变化,细胞计数,集落形成率,细胞分裂指数变化观察体外药效,结果表明,尖海龙提取物可改变肿瘤的正常生活形态,又可显著抑制肿瘤细胞的增殖,降低集落形成率,减少分裂指数,从而证实尖海龙提取物具有抗癌活性,其在癌症的治疗与预防方面具有实用价值。     

综合题新编选登

题 91 　已知二次函数 y =ax2 +bx +c(a >0 )图象上存在一点P(x0 ,y0 ) ,满足 y0<0 ,证明 :函数图象必与x轴有两个交点A(x1,0 ) ,B(x2 ,0 ) ,且x0 在x1,x2 之间 .证　∵ y0 =ax20 +bx0 +c =a(x0 +b2a) 2 + 4ac -b24a ,∴Δ =b2 - 4ac =4a2 (x0+ b2a) 2 - 4ay0 ,又a >0 ,y0 <0 ,∴Δ >0 ,故函数图象必与x轴有两个交点A(x1,0 ) ,B(x2 ,0 ) .不妨设x1相似文献   

综合题新编选登

题 136　函数 f( x)对一切实数 x,y均有f( x y) - f( y) =x( x 2 y 1 )成立 ,且 f( 1 )= 0 .1 )求 f( 0 ) ;2 )求 f( x) ;3)当 x∈ ( 0 ,12 )时 ,f( x) 2 相似文献   

综合题新编选登

题191已知椭圆x24 34y2=1的弦PB过其中心O,点A是椭圆的右顶点,满足PA·PB=0,2|PA|=|PB|.1)求点P的坐标;2)若椭圆上存在两点C,D(异于A,B)且(PC|PC|) PD|PD|)·OA=0,问是否存在实数λ使得AB=λCD,说明理由.解1)如图1,由题意知△OPA是以P为直角顶点的等腰三角形,设P(x,y)则x24 34y