Design study on very low Beta spoke cavity for China-ADS

Very low Beta superconducting spoke cavity is one of the key challenges for the China-ADS project. In this paper, a new structure of 3βλ/2 spoke cavity is first studied in detail. Its RF and mechanical properties are simulated using CST-MWS and ANSYS, and compared with the traditional βλ/2 spoke structure.     

零质量射流激励下诱发液体相变及其格子Boltzmann方法模拟

使用格子Boltzmann方法对零质量射流激励下液体的相变演化过程进行了数值模拟和分析.首先,提出了此特定零质量射流进出口边界的处理格式.然后,结合Shan和Doolen提出的单组分多相模型,模拟了方腔内液体受到此零质量射流激励而诱发产生空化的过程,着重分析了三个重要射流参数ε/T,T和v out/v in对方腔内液体相变的影响.分析表明:演化过程中方腔内气相节点数量在初始阶段急剧增长,然后经振荡趋于一个稳定值.由于ε/T和v out/v in可以反映射流在出入方腔两个过程间相互转换时的急剧变化,所以能够影响方腔中的液体相变的演化;而改变参数T并不影响射流速度的变化程度,所以T对液体相变的影响较弱.对于本文给定的参数取值,ε/T较小时,方腔内液体相变生成的孤立气泡脱离壁面;较大的ε/T下产生附着于方腔壁面的气泡,并且能够加速液体的相变进程;v out/v in的增加使方腔内相应的孤立气泡所覆盖的范围略有减小.研究结果揭示了零质量射流激励诱发的液体相变过程,为进一步探索液体空化的控制途径奠定了基础.     

Electronic structure and optical properties of rutile RuO2 from first principles

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.     

Design of a β=0.45, f=350 MHz Spoke Cavity

Recently intensive studies have been done on superconducting cavities (e.g. spoke cavity, reentrant cavity, and ch cavity), which are used as accelerating structures in the low and medium energy part of high power high intensity proton or ion accelerators. many experiments have shown that spoke cavity is a good candidate for low energy part. it is also promising to be used for the medium β area. so a β=0.45 spoke cavity is being studied at Peking university. in this paper, the structural and electromagnetic design of a β=0.45, f=350mhz spoke cavity is reported in detail. the calculated rf parameters (e.g. Q, r/Q, peak surface fields and dissipated power) indict a potential of good acceleration.     

Study on the HOMs coupler design of spoke cavity

The superconducting spoke cavity has been proposed to accelerate the proton in the low energy section of high power proton linac for an Accelerator Driven Sub-critical System (ADS).Considering that the High Order Modes (HOMs)in the superconducting cavity have far reaching influence on power dissipation and beam stability,the analysis of HOMs of the spoke cavity is needed.In this paper,we put emphasis on the analysis of HOMs of the spoke cavity and the HOMs coupler design.     

Study on the HOMs coupler design of spoke cavity

The superconducting spoke cavity has been proposed to accelerate the proton in the low energy section of high power proton linac for an Accelerator Driven Sub-critical System (ADS). Considering that the High Order Modes (HOMs) in the superconducting cavity have far reaching influence on power dissipation and beam stability, the analysis of HOMs of the spoke cavity is needed. In this paper, we put emphasis on the analysis of HOMs of the spoke cavity and the HOMs coupler design.     

325 MHz spoke腔的二次电子倍增效应

采用CST软件的粒子工作室模块, 对spoke超导腔中可能发生的二次电子倍增效应进行了分析研究,并采用二次电子倍增效应发生后形成稳定状态时的粒子数增长率来表征其强度。模拟计算表明:该腔存在两处二次电子倍增效应,spoke柱两端的两点一阶倍增; spoke腔两端侧壁与中心圆筒交界处的单点一阶倍增;二次电子倍增在加速腔压为0.65 MV时的增长率最高,而腔压大于1 MV时,增长率均为负,即无倍增发生。     

等离子体填充金属光子晶体慢波结构色散特性研究

等离子体填充慢波器件为高效率、高功率真空电子微波源的发展提供了新的途径, 但其仿真和理论都具有一定的难度. 本文将通过轮辐天线加载激励信号的方法引入到等离子体填充金属光子晶体慢波结构(SWS)的色散特性仿真分析中, 研究了慢波结构参数和等离子体密度对等离子体填充慢波结构色散特性的影响. 结果表明, 无等离子体填充时, 通过轮辐天线加载激励信号方式得到的色散特性与其他方法差别不大; 与已有结果对比表明, 该方法适用于等离子体填充慢波结构的分析. 为了减小轮辐天线对腔体谐振频率的影响, 需要适当减薄轮辐天线的厚度, 并尽可能缩短其与反射面之间的距离. 天线的厚度越大越能激励慢波场, 越小谐振模式越容易被激励; 慢波结构周期膜片外半径和厚度对色散特性影响不大, 周期长度和膜片内半径对色散特性影响较大; 频率和相速色散曲线随等离子体密度上升而整体向高频区移动; 等离子体填充对低频模点的影响要大于对高频模点的影响; 对于慢波器件, 需要选择高频模点工作模式, 以减少腔的尺寸并降低电子注的初速度.     

Study on the Lorentz detuning and tuning of β=0.3, 352 MHz spoke cavity

The superconducting spoke cavity has been proposed to accelerate the proton in the low energy section of the high power proton linac for the Accelerator Driven Sub-critical System in China. In this paper, the basic geometric and RF parameters of a β=0.3, 352 MHz spoke cavity are given, and the Lorenz detuning and tuning are presented.     

HCl-H2O和DCl-H2O二聚体的分子内和分子间振转态的全维和完全耦合量子计算

本文报道了氯化氢-水二聚体的两种同位素,HCl-H₂O和DCl-H₂O(DH)的J=1分子内和分子间振转态的全维和完全耦合量子束缚态计算. 本研究补充了我们最近对于这两类体系J=0九维(9D)振动水平结构的理论研究,并采用相同的精确9D置换不变多项式-神经网络势能面. 该计算得到了所有这些分子间和分子内低能的振转态的基本量,将结果与相同二聚体的9D J=0计算的结果进行了比较. K=1和K=0本征态之间的能量差异表现出与分子间振转态的明显变化,为此本文提供了定性的解释.     

Cucurbit[n]urils/CdS-MoS2的表征及可见光催化性能

为了降低CdS光生电子-空穴的复合对其光催化性能的影响,利用窄带隙半导体MoS₂和有机大分子瓜环(cucurbit[n]uril,Q[n])对CdS进行改性研究. 本文采用水热法合成了Q[n]/CdS-MoS₂\\(n=6,7,8)复合光催化剂. 利用FT-IR、XRD、XPS、SEM、UV-Vis和PL等手段对产物结构、形貌和光学等性质进行表征,并考察Q[n]/CdS-MoS₂复合催化剂对次甲基蓝、罗丹明B和结晶紫溶液的催化降解性能. 结果表明,瓜环对CdS-MoS₂颗粒生长结晶起到了调控作用,Q[n]/CdS-MoS₂(n=6,7,8)形成了具有花瓣状叶片的花团,催化剂表面积增大,活性位点增加,禁帯宽度减小,电子-空穴对得到了更好的分离和迁移. Q[6]/CdS-MoS₂和Q[7]/CdS-MoS₂对亚甲基蓝具有良好的光催化活性,催化过程为羟基自由基原理.     

2-三氟甲基吡啶的转动光谱及分子结构研究

本文测定了2-三氟甲基吡啶在2∽20 GHz频率范围内的高分辨转动光谱. 测定了转动常数、¹⁴N核四极耦合常数及离心畸变常数等一系列光谱参数. 同时还在自然丰度下测定了5个¹³C和1个¹⁴N单取代同位素异数体的光谱数据. 实验结果结合从头算准确地推导出2-三氟甲基吡啶的骨架结构. 实验测得同位素异数体的平面转动惯量P_cc数值均为44.46 u?²，表明此分子具有C_s对称性. 此外，本文计算了吡啶、2-氟吡啶、2-甲基吡啶和2-三氟甲基吡啶的分子表面静电势，以此分析了三氟甲基的取代对电子分布的影响.     

基于粒子群算法的有机半导体NPB传输特性辨识

为了研究有机半导体材料的载流子传输特性,制备了单层器件ITO/NPB/Ag,建立了该器件的理论导纳模型.利用正弦小信号频域测试法得到该器件在不同直流偏压下的频率特性样本.定义了同时包含有机半导体阻抗实部和虚部的模型参数辨识问题的目标函数,采用粒子群算法对包括载流子迁移时间τdc,色散度参数M和α在内的模型参数进行辨识.为了验证提出方法的有效性,建立了器件的等效电路模型,并用最小二乘算法辨识出等效电路的时间常数τc.实验上对1000 nm和1200 nm的单层器件进行频域测试,经计算发现τdc和τc之间具有相同的比例关系,通过对计算出的空穴迁移率μdc进行指数拟合发现,两种厚度的NPB器件的空穴迁移率与电场强度呈指数增加,且满足著名的Poole-Frenkel公式.     

异构化能量分解分析Ni2CO5的(18，18)与(18，16)构型竞争

本文研究了中性Ni₂CO₅配合物的势能图,发现一个C_2v双桥羰基新构型,与以前报道的三羰基桥联的D_3h构型竞争Ni₂CO₅的基态结构. 尽管三桥式异构体拥有更有利的(18,18)电子构型,即双金属中心都满足18电子规则,中性的Ni₂CO₅$配合物更倾向于(18,16)电子结构的双桥式几何. 异构化能量分解分析表明,这样的结构优选是静电作用和轨道相互作用极大化的结果.     

Analysis of the impacts of mechanical errors on the RF performance of a single spoke cavity

Mechanical errors can not be avoided in fabrication. They will cause geometry errors and have impacts on the cavity performance. This paper systematically analyzes the impacts of mechanical errors on the RF performance of Peking University single spoke cavity. The various kinds of shape and size errors are considered, the influences on the resonation frequency and field flatness are studied by numerical simulation and the theoretical models are analyzed. The results show that the single spoke cavity is robust with respect to the mechanical tolerance. It also indicates the most essential factors for fabrication.     

甲基乙烯基克里奇中间体的激发态动力学：不同的圆锥交叉点决定顺反构型的不同无辐射弛豫通道

本文为了揭示甲基乙烯基克里奇中间体(MVCI)的不同异构体的光化学过程的异同，进而深入理解甲基和乙烯基的不同贡献，在多参考态完全活化空间CASSCF和多参考态二阶微扰理论CASPT2水平开展了电子结构计算，并基于CASSCF方法进行了轨线面跃迁非绝热动力学模拟.结果表明，从第一激发态S₁出发的优势反应通道为关环为双环氧乙烷的过程，其中，围绕C-O键为顺式的两种构型关环进度明显慢于反式，说明了乙烯基上的氢与端位氧原子间形成的分子内氢键约束了C-O键的旋转. 更为重要的是，首次在克里奇中间体的光化学中发现，甲基和乙烯基两个重基团的协同作用造成C3原子处呈明显的三角锥化，进而在垂直区域导致两个结构不同、分别趋近顺式和反式构型的势能面交叉点. 从不同初始构型出发的轨线，其无辐射跃迁对两类不同交叉点的偏好造成了各构型间显著不同的动力学行为.     

Pressure-induced isostructural phase transition in Bi2Sr2CaCu2O8+δ

The high-pressure structures of an underdoped cuprate superconductor Bi₂Sr₂CaCu₂O_8+δ have been studied by synchrotron X-ray diffraction at pressures up to 36.5 GPa. We find that this superconductor retains its orthogonal structure with the space group Amaa in the pressure range studied. Upon compression, both the a and b axes first shrink monotonically up to 17.4 GPa from their ambient pressure values and keep these behaviors with positive compressibilities up to 36.5 GPa after experiencing expansion with negative compressibilities in the pressure regime between 17.4 and 23.7 GPa. However, the c axis decreases continuously with increasing pressure with a slow change at about 23.7 GPa. The results indicate an isostructural phase transition starting at 17.4 GPa and a structural collapse at around 23.7 GPa.     

Design of a 450 MHz β=0.2 single spoke cavity at PKU

The design of a 450 MHz β=0.2 superconducting single spoke cavity has been finished at Peking University. A theoretical model and a numerical simulation are used to study the relationship between the RF performance and the geometric parameters of the cavity. In this paper, the optimization of the spoke cavity is described in detail. The RF simulation gives the optimum parameters Epk/Eacc of 2.65 and Epk/Eacc of 5.22 mT/(MV/m). The mechanical properties of the cavity are also studied. Two stiff ribs are used to offer a credible mechanical stability.     

4s和4p半核态引入价态(导致杂化指数降低)可以减弱Mon (n=2∽18)团簇的二聚体现象的第一性原理研究

钼团簇因具有独特的结构、电子和物理化学性质,被期待在未来的纳米科技中扮演重要角色,但是它们的基态结构至今还存在争议. 本研究采用粒子群优化(CALYPSO)方法对Mo_n (n=2∽18)团簇的晶体结构进行全局域能量最小化搜索,并结合第一性原理方法进一步优化. 计算表明：当4s和4p半核态不作为价态时,Mo_n (n=2∽18)团簇有明显的二聚体趋势,原子数为偶数的团簇往往是“幻数”团簇,具有较高的稳定性;但是,将4s和4p电子作为价电子后,平均杂化指数H_sp、H_sd和H_pd显著降低,二聚体趋势急剧减弱. 本文报道了Mo_n(n=11,14,15)团簇的新基态结构,证明了半核态对于Mo_n团簇是十分重要的.