硅和锗纳米线的原子排布和电荷分布的密度泛函紧束缚方法研究

低维硅锗材料是制备纳米电子器件的重要候选材料，是研发高效率、低能耗和超高速新一代纳米电子器件的基础材料之一，有着潜在的应用价值。采用密度泛函紧束缚方法分别对厚度相同、宽度在0.272 nm~0.554 nm之间的硅纳米线和宽度在0.283 nm~0.567 nm之间的锗纳米线的原子排布和电荷分布进行了计算研究。硅、锗纳米线宽度的改变使原子排布，纳米线的原子间键长和键角发生明显改变。纳米线表层结构的改变对各层内的电荷分布产生重要影响。纳米线中各原子的电荷转移量与该原子在表层内的位置相关。纳米线的尺寸和表层内原子排列结构对体系的稳定性产生重要影响。     

Insight into room-temperature catalytic oxidation of NO by CrO2(110): A DFT study

The first-principles DFT calculations together with microkinetic analysis reveal the complex catalytic mechanism of low-content NO oxidation on CrO₂(110) at room temperature. It quantitatively makes clear that CrO₂(110) can exhibit considerable activity with the Mars-van-Krevelen mechanism preferred, and the nitrate species serves as the key poisoning species.     

Radical Heteroarylalkylation of Alkenes via Three‐Component Docking‐Migration Thioetherification Cascade

A novel, rational‐designed approach to access various heteroaryl‐substituted alkyl thioethers was developed via docking‐migration cascade process. By utilizing three components involving alkene, dual‐function reagent, and thioetherificating reagent, radical heteroarylalkylation of alkenes followed by thiolation of the alkyl radical intermediates proceeded smoothly, manifesting well compatibility of substrates and cascade transformations. Furthermore, this protocol also features mild conditions, broad substrate scope, and wide product diversity.     

密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性

采用密度泛函理论的B3LYP, B3P86, B1B95, P3PW91和PBE1PBE方法结合SDD, LANL2DZ和CEP-121G基组计算了d~(10)组态二聚物MN(M=Ga, Ge, In, Sn和Sb; N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H_2O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M_2上时,对二聚物影响较大,对水分子自身影响较小.将M_2中Ga, Ge, In, Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl, InAl和SbAl上吸附能变化较小.另外, H_2O吸附在Ga, Ge, In, Sn和Sb上时,与吸附在Al上时,吸附能的变化不大.     

Investigation on the effect of density ratio on the convergence behavior of partitioned method for fluid–structure interaction simulation

In order to investigate the effect of density ratio of fluid and solid on the convergence behavior of partitioned FSI algorithm, three strong-coupling partitioned algorithms (fixed-point method with a constant under-relaxation parameter, Aitken’s method and Quasi-Newton inverse least squares (QN-ILS) method) have been considered in the context of finite element method. We have employed the incompressible Navier–Stokes equations for a Newtonian fluid domain and the total Lagrangian formulation for a non-linear motion of solid domain. Linear-elastic (hyper-elastic) model has been employed for solid material with small (large) deformation. A pulsatile inlet-flow interacting with a 2D circular channel of linear-elastic material and a pressure wave propagation in a 3D flexible vessel have been simulated. Both linear-elastic and hyper-elastic (Mooney–Rivlin) models have been adopted for the 3D flexible vessel. From the present numerical experiments, we have found that QN-ILS outperforms the others leading to a robust convergence regardless of the density ratio for both linear-elastic and hyper-elastic models. On the other hand, the performances of the fixed-point method with a constant under-relaxation parameter and the Aitken’s method depend strongly on the density ratio, relaxation parameter selected for coupling iteration, and degree of deformation. Although the QN-ILS of this work is still slower than a monolithic method for serial computation, it has an advantage of easier parallelization due to the modularity of the partitioned FSI algorithm.     

EAST装置上W波段多道极向相关反射仪的研制

在EAST装置上安装了X模极化W波段多道相关反射仪，用于测量等离子体芯部密度涨落。该诊断利用低损耗(<3dB)多工器将4个不同频率(79.2GHz，85.2GHz，91.8GHz和96GHz)的微波耦合在一起，通过同一个天线发射。反射波由两个极向分离(~5cm)的天线接收，通过下变频技术实现外差测量。通过对两个极向天线接收的信号进行相关分析，获得芯部湍流垂直速度。对2018年低约束模式(L模)放电进行分析发现，在电子回旋共振加热(ECRH)等离子体中，芯部湍流垂直速度在电子逆磁漂移方向。而在注入同向中性束(co-NBI)后，芯部湍流垂直速度变为离子逆磁漂移方向。