Simulating Dirac fermions with Abelian and non-Abelian gauge fields in optical lattices

In this work we present an optical lattice setup to realize a full Dirac Hamiltonian in 2+1 dimensions. We show how all possible external potentials coupled to the Dirac field can arise from perturbations of the existing couplings of the honeycomb lattice pattern. This greatly simplifies the proposed implementations, requiring only spatial modulations of the intensity of the laser beams to induce complex non-Abelian potentials. We finally suggest several experiments to observe the properties of the quantum field theory in the setup.     

Modelling effects of subgrid-scale mixture fraction variance in LES of a piloted diffusion flame

A posteriori analysis of the statistics of two large-eddy simulation (LES) solutions describing a piloted methane–air (Sandia D) flame is performed on a series of grids with progressively increased resolution reaching about 10.5 million cells. Chemical compositions, density and temperature fields are modelled with a steady flamelet approach and parametrised by the mixture fraction. The difference between the LES solutions arises from a different numerical treatment of the subgrid scale (SGS) mixture fraction variance – an important quantity of interest in non-premixed combustion modelling. In the first case (model I), the variance transport equation is solved directly, while in the second (model II), an equation for the square of the mixture fraction is solved, and the variance is computed from its definition. The comparison of the LES solutions is based on the convergence properties of their statistics with respect to the turbulence resolution length scale. The dependence of the LES statistics is analysed for velocity and the mixture fraction fields, and tested for convergence. For the most part, the statistics converge for the finest grids, but the variance of the mixture fraction shows some residual grid dependence in the high-gradient regions of the jet near field. The SGS variance given by model I exhibits realisability everywhere, whereas in regions of the flame model II is non-realisable, predicting negative variances. Furthermore, the LES statistics of model I exhibit superior convergence behaviour.     

A two dimensional Euler–Lagrangian model of wood gasification in a charcoal bed—Part II: Parameter influence and comparison

A Euler–Lagrangian simulation was employed for a comprehensive parameter study of wood gasification in a fluidized charcoal bed. The parameters that were varied include the initial bed temperature, fuel mass flow rate, inert tar fraction, and kinetic energy losses caused by particle–particle and particle–wall collisions. The results of each parameter variation are compared with a base scenario, previously described in detail in Part I of this study (Gerber & Oevermann, 2014). The results are interpreted by comparing the reactor outlet temperature, averaged particle temperature, overall wood mass, overall charcoal mass, concentrations of several gaseous species, and axial barycenter data for particles obtained with different sets of parameters. The inert tar fraction and fuel mass flow rate are the most sensitive parameter, while the particle–particle and particle–wall contact parameters have only a small impact on the results. Increasing the reactive tar components by 19% almost doubled the amount of reactive tars at the reactor outlet, while decreasing the restitution coefficients of the particle collisions by 0.2 results in higher overall gas production but almost no change in bed height. Herein, our numerical results are discussed in detail while assessing the model restrictions.     

3D finite element simulation of explosive welding of three-layer plates

A 3D finite element model of the explosive welding process of three-layer plates with materials of steel-copper-copper is established. Based on the presented model, the bonding mechanism is simulated and analyzed, different detonation modes are also comparatively studied to indicate the driving force spread in few microseconds. The results show that the three layer plates bond together after many times of impact between the flyers and the base driven by detonation wave, which is damping rapidly at each impa...     

Face-centred cubic to body-centred cubic phase transformation under [1 0 0] tensile loading

Molecular dynamics simulation was used to verify a speculation of the existence of a certain face-centred cubic (FCC) to body-centred cubic (BCC) phase transformation pathway. Four FCC metals, Ni, Cu, Au and Ag, were stretched along the [1?0?0] direction at various strain rates and temperatures. Under high strain rate and low temperature, and beyond the elastic limit, the bifurcation of the FCC phase occurred with sudden contraction along one lateral direction and expansion along the other lateral direction. When the lattice constant along the expansion direction converged with that of the stretched direction, the FCC phase transformed into an unstressed BCC phase. By reducing the strain rate or increasing the temperature, dislocation or ‘momentum-induced melting’ mechanisms began to control the plastic deformation of the FCC metals, respectively.     

量子阱层和垒层具有不同Al组分的270/290/330nm AlGaN基深紫外LED光电性能

为了研究AlGaN量子阱层和垒层中Al组分不同对AlGaN基深紫外发光二极管(LED)光电性能的影响,本文利用MOCVD生长、光刻和干法刻蚀工艺制备了AlGaN量子阱层和垒层具有不同Al组分的270/290/330nm深紫外LED,通过实验和数值模拟计算方法发现,量子阱层和垒层中具有低Al组分紫外LED的AlGaN材料具有较低的位错密度、较高的光输出功率和外量子效率。通过电流-电压(I-V)曲线拟合出的较大的理想因子(3.5)和能带结构图表明,AlGaN深紫外LED的电流产生是隧穿机制占据主导作用,这是因为高Al组分AlGaN量子阱中强极化场造成了有源层区域较大的能带弯曲和电势降。     

An immersed boundary method wall model for high‐Reynolds‐number channel flow over complex topography

High‐Reynolds‐number channel flows regularly encounter topographies composed of multiple length scales and that protrude into the boundary layer. Physically, the presence of immersed obstacles leads to increased velocity gradients, turbulence production, and manifestation of wakes. Considerable challenges are associated with numerically describing the presence of obstacles in channel flows. Common approaches include generation of a computational mesh that is uniquely designed for the flow and obstacle, the immersed boundary method, and terrain‐following coordinates. There are challenges and limitations associated with each of these techniques. Specification of boundary conditions representing the perimeter of solid obstacles is a primary challenge of the immersed boundary method. In this document, a simplistic canopy stress‐like wall model is used to impose boundary conditions. The model isolates aerodynamically relevant local frontal areas through evaluation of the gradient of the topographic height field. The gradient of the height field describes both the surface‐normal direction and the frontal area, making it ideal for detecting areas on which the flow impinges. The model is tested in numerical simulations of turbulent half‐channel flow over topographies with different obstacles affixed–right prisms, rectangular prisms, ellipsoidal mounds, and sinusoids. In all cases, the performance is strong relative to datasets presented in the literature. Results are finally presented for numerical simulation of flow over complex synthetic fractal‐like topography and a synthetic city. These results show interesting trends in how the turbulent multiscale flow field responds to multiscale topography. Copyright © 2012 John Wiley & Sons, Ltd.     

Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling

We investigate the success of the quantum chemical electron impact mass spectrum (QCEIMS) method in predicting the electron impact mass spectra of a diverse test set of 61 small molecules selected to be representative of common fragmentations and reactions in electron impact mass spectra. Comparison with experimental spectra is performed using the standard matching algorithms, and the relative ranking position of the actual molecule matching the spectra within the NIST‐11 library is examined. We find that the correct spectrum is ranked in the top two matches from structural isomers in more than 50% of the cases. QCEIMS, thus, reproduces the distribution of peaks sufficiently well to identify the compounds, with the RMSD and mean absolute difference between appropriately normalized predicted and experimental spectra being at most 9% and 3% respectively, even though the most intense peaks are often qualitatively poorly reproduced. We also compare the QCEIMS method to competitive fragmentation modeling for electron ionization, a training‐based mass spectrum prediction method, and remarkably we find the QCEIMS performs equivalently or better. We conclude that QCEIMS will be very useful for those who wish to identify new compounds which are not well represented in the mass spectral databases.     

Resolution estimates for simple one-dimensional flames

The accurate resolution of flame structure is critically important to the direct numerical simulation of reacting flows. While grid-resolution estimates are readily available for cold flows, premixed flames appear to have received relatively little attention. In this paper, a premixed flame characterised by single-step chemistry at moderate-to-high Zel'dovitch numbers (β) is analysed, and its structure is used to provide estimates for sufficient grid resolution. It is found that the critical region of the flame exhibits a weak inverse Zel'dovitch number dependence, and that heuristic methods of resolution estimation based on flame thickness grow relatively less meaningful as β → ∞. Resolution estimates for second- and fourth-order finite-difference schemes are provided.     

Issue Information

Three‐dimensional direct numerical simulation results of flow past a circular cylinder are influenced by numerical aspects, for example the spanwise domain length and the lateral boundary condition adopted for the simulation. It is found that inappropriate numerical set‐up, which restricts the development of intrinsic wake structure, leads to an over‐prediction of the onset point of the secondary wake instability (Re_cr). A best practice of the numerical set‐up is presented for the accurate prediction of Re_cr by direct numerical simulation while minimizing the computational cost. The cylinder span length should be chosen on the basis of the intrinsic wavelength of the wake structure to be simulated, whereas a long span length is not necessary. For the wake transitions above Re_cr, because the wake structures no longer follow particular wavelengths but become disordered and chaotic, a span length of more than 10 cylinder diameters (approximately three times the intrinsic wavelength) is recommended for the simulations to obtain wake structures and hydrodynamic forces that are not strongly restricted by the numerical set‐up. The performances of the periodic and symmetry lateral boundary conditions are compared and discussed. The symmetry boundary condition is recommended for predicting Re_cr, while the periodic boundary condition is recommended for simulating the wake structures above Re_cr. The general conclusions drawn through a circular cylinder are expected to be applicable to other bluff body configurations. Copyright © 2017 John Wiley & Sons, Ltd.