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。     

An adaptive multilevel wavelet framework for scale‐selective WENO reconstruction schemes

We put forth a dynamic computing framework for scale‐selective adaptation of weighted essential nonoscillatory (WENO) schemes for the simulation of hyperbolic conservation laws exhibiting strong discontinuities. A multilevel wavelet‐based multiresolution procedure, embedded in a conservative finite volume formulation, is used for a twofold purpose. (i) a dynamic grid adaptation of the solution field for redistributing grid points optimally (in some sense) according to the underlying flow structures, and (ii) a dynamic minimization of the in built artificial dissipation of WENO schemes. Taking advantage of the structure detection properties of this multiresolution algorithm, the nonlinear weights of the conventional WENO implementation are selectively modified to ensure lower dissipation in smoother areas. This modification is implemented through a linear transition from the fifth‐order upwind stencil at the coarsest regions of the adaptive grid to a fully nonlinear fifth‐order WENO scheme at areas of high irregularity. Therefore, our computing algorithm consists of a dynamic grid adaptation strategy, a scale‐selective state reconstruction, a conservative flux calculation, and a total variation diminishing Runge‐Kutta scheme for time advancement. Results are presented for canonical examples drawn from the inviscid Burgers, shallow water, Euler, and magnetohydrodynamic equations. Our findings represent a novel direction for providing a scale‐selective dissipation process without a compromise on shock capturing behavior for conservation laws, which would be a strong contender for dynamic implicit large eddy simulation approaches.     

A sharp‐interface immersed boundary framework for simulations of high‐speed inviscid compressible flows

A new finite‐volume flow solver based on the hybrid Cartesian immersed boundary (IB) framework is developed for the solution of high‐speed inviscid compressible flows. The IB method adopts a sharp‐interface approach, wherein the boundary conditions are enforced on the body geometry itself. A key component of the present solver is a novel reconstruction approach, in conjunction with inverse distance weighting, to compute the solutions in the vicinity of the solid‐fluid interface. We show that proposed reconstruction leads to second‐order spatial accuracy while also ensuring that the discrete conservation errors diminish linearly with grid refinement. Investigations of supersonic and hypersonic inviscid flows over different geometries are carried out for an extensive validation of the proposed flow solver. Studies on cylinder lift‐off and shape optimisation in supersonic flows further demonstrate the efficacy of the flow solver for computations with moving and shape‐changing geometries. These studies conclusively highlight the capability of the proposed IB methodology as a promising alternative for robust and accurate computations of compressible fluid flows on nonconformal Cartesian meshes.     

Effect of pressure gradients on the different stages of roughness induced boundary layer transition

The physical mechanisms of roughness-induced transition (RIT) in pressure gradient boundary layers are studied using direct numerical simulations. Recent investigations have examined RIT processes in zero-pressure-gradient boundary layers (Suryanarayanan et al., 2019). The present study uses a vorticity dynamics point of view to examine how these processes are altered by a locally accelerating or decelerating flow that strains the vorticity field and creates a net vorticity flux at the wall. Flow acceleration is imposed on specific streamwise extents of the flow. This provides an understanding about how the fundamental mechanisms in different stages of RIT are affected by pressure gradients. The present results suggest that both lift-up and subsequent amplification of the unsteady perturbations are mitigated by flow acceleration. The effect on lift-up is explained by the compression (i.e. large negative value of the stretching term) of the wall-normal vorticity by negative dv/dy. Consistent with earlier experimental observations on spots and wedges, favorable pressure gradients reduce turbulent wedge spreading and nearly arrest the spreading when sufficiently strong. This result is also explained in terms of vorticity dynamics.     

A Runge-Kutta–based WENO reconstruction on moving mesh for compressible fluids

In this paper, we construct a high-order moving mesh method based on total variation diminishing Runge-Kutta and weighted essential nonoscillatory reconstruction for compressible fluid system. Beginning with the integral form of fluid system, we get the semidiscrete system with an arbitrary mesh velocity. We use weighted essential nonoscillatory reconstruction to get the space accuracy on moving meshes, and the time accuracy is obtained by modified Runge-Kutta method; the mesh velocity is determined by moving mesh method. One- and two-dimensional numerical examples are presented to demonstrate the efficient and accurate performance of the scheme.     

A framework to perform high-order deconvolution for finite-volume method on simplicial meshes

In this article, a new framework to design high-order approximations in the context of node-centered finite volumes on simplicial meshes is proposed. The major novelty of this method is that it relies on very simple and compact differential operators, which is a critical point to achieve good performances in the High-performance computing context. This method is based on deconvolution between nodal and volume-average values, which can be conducted to any order. The interest of the new method is illustrated through three different applications: mesh-to-mesh interpolation, levelset curvature computation, and numerical scheme for convection. Higher order can also be achieved within the present framework by introducing high-rank tensors. Although these tensors feature much symmetries, their manipulation can quickly become an overwhelming task. For this reason and without loss of generality, the present articles are limited to third-order expansion. This method, although tightly connected to the k-exact schemes theory, does not rely on successive corrections: the high-order property is obtained in a single operation, which makes them more attractive in terms of performances.     

On the no-slip boundary conditions for squeeze flow of viscous fluids

A typical class of boundary conditions for squeeze flow problems in lubrication approximation is the one in which the squeezing rate and the width between the squeezing plates are constant. This hypothesis is justified by claiming that the plates moves so slowly that they can be considered static. In this short note we prove that this assumption leads to a contradiction and hence cannot be used.     

d-Orbital Reconstructions Forced by Double Bow-Shaped Deformations and Second Coordination Sphere Effects of Cu(II) Heme Analogs in HER**

Both geometric architecture and electronic configurations of heme proteins contribute to its activity. In this work we designed and synthesized a series of four copper(II) porphyrin complexes ( 4 -, 3 -, 2 - and 1 -Cu) where the molecular conformations are modulated by a pair of stepwise shortened straps on the same porphyrin side (cis-ortho) to give double bow-shaped skeletons. Single crystal structures demonstrate that the straps gradually increase the saddle deformation and the deviation of the metal centers, which is in accordance with two, unusual d-orbital reconstructions of two different ground states, as revealed by 4 K EPR and DFT calculations. In the study of the electrocatalytic hydrogen evolution reaction (HER), 1 -Cu, with the shortest straps, showed the most apparent improvement of activity. Second coordination sphere (SCS) effects created by the double bow-shaped architecture and the strong saddle porphyrin core in 1 -Cu are found to play key roles in proton trapping during the catalytic process. The work contributes a novel strategy to improve the catalytic performance of heme analogs through ligand geometric modulation.