Relativistic and electron‐correlation effects on magnetizabilities investigated by the Douglas‐Kroll‐Hess method and the second‐order Møller‐Plesset perturbation theory

Isotropic and anisotropic magnetizabilities for noble gas atoms and a series of singlet and triplet molecules were calculated using the second‐order Douglas‐Kroll‐Hess (DKH2) Hamiltonian containing the vector potential A and in part using second‐order generalized unrestricted Møller‐Plesset (GUMP2) theory. The DKH2 Hamiltonian was resolved into three parts (spin‐free terms, spin‐dependent terms, and magnetic perturbation terms), and the magnetizabilities were decomposed into diamagnetic and paramagnetic terms to investigate the relativistic and electron‐correlation effects in detail. For Ne, Kr, and Xe, the calculated magnetizabilities approached the experimental values, once relativistic and electron‐correlation effects were included. For the IF molecule, the magnetizability was strongly affected by the spin‐orbit interaction, and the total relativistic contribution amounted to 22%. For group 17, 16, 15, and 14 hydrides, the calculated relativistic effects were small (less than 3%), and trends were observed in relativistic and electron‐correlation effects across groups and periods. The magnetizability anisotropies of triplet molecules were generally larger than those of similar singlet molecules. The so‐called relativistic‐correlation interference for the magnetizabilities computed using the relativistic GUMP2 method can be neglected for the molecules evaluated, with exception of triplet SbH. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009     

Functional a posteriori error estimates for incremental models in elasto-plasticity

We consider incremental problem arising in elasto-plastic models with isotropic hardening. Our goal is to derive computable and guaranteed bounds of the difference between the exact solution and any function in the admissible (energy) class of the problem considered. Such estimates are obtained by an advanced version of the variational approach earlier used for linear boundary-value problems and nonlinear variational problems with convex functionals [24, 30]. They do no contain mesh-dependent constants and are valid for any conforming approximations regardless of the method used for their derivation. It is shown that the structure of error majorant reflects properties of the exact solution so that the majorant vanishes only if an approximate solution coincides with the exact one. Moreover, it possesses necessary continuity properties, so that any sequence of approximations converging to the exact solution in the energy space generates a sequence of positive numbers (explicitly computable by the majorant functional) that tends to zero.      

Eulerian spatial and temporal autocorrelations: assessment of Taylor's hypothesis and a model

We present measurements of Eulerian longitudinal velocity autocorrelations in homogeneous, isotropic, high-intensity (～9%) free-stream turbulence behind an active grid. Spatial correlations are measured using particle image velocimetry as well as with two-point hot-wire anemometry (HWA), while temporal correlations are measured using HWA. The temporal correlations are transformed into spatial correlations by using Taylor's ‘frozen’ hypothesis with both the mean as well as instantaneous velocities. A model relating Eulerian spatial and temporal autocorrelations is also used for this purpose. The differences from the measured spatial correlation resulting from the use of Taylor's hypothesis on the temporal correlation is quantified; even at this moderately high level of turbulent intensity, the result from the use of the instantaneous velocity as convection velocity is practically indistinguishable from that obtained using the mean velocity. Use of the model produces a good agreement between the estimates of the spatial correlation function. A relation between Eulerian spatial and temporal integral scales is also derived.     

Large-scale forcing with less communication in finite-difference simulations of stationary isotropic turbulence

This study proposes a new forcing scheme suitable for massively-parallel finite-difference simulations of stationary isotropic turbulence. The proposed forcing scheme, named reduced-communication forcing (RCF), is based on the same idea as the conventional large-scale forcing scheme, but requires much less data communication, leading to a high parallel efficiency. It has been confirmed that the RCF scheme works intrinsically in the same manner as the conventional large-scale forcing scheme. Comparisons have revealed that a fourth-order finite-difference model run in combination with the RCF scheme (FDM-RCF) is as good as a spectral model, while requiring less computational costs. For the range 80 < Re_λ < 540, where Re_λ is the Taylor microscale-based Reynolds number, large computations using the FDM-RCF scheme show that the Reynolds dependences of skewness and flatness factors have similar power-laws as found in previous studies.     

Evaluation of linear and nonlinear convection schemes on multidimensional non‐orthogonal grids with applications to KVLCC2 tanker

Almost all evaluations of convection schemes reported in the literature are conducted using simple problems on uniform orthogonal grids; thus, having limited contribution when solving industrial computational fluid dynamics (CFD), where the grids are usually non‐orthogonal with distortions. Herein, several convection schemes are assessed in uniform and distorted non‐orthogonal grids with emphasis on industrial applications. Linear and nonlinear (TVD) convection schemes are assessed on analytical benchmarks in both uniform and distorted grids. To evaluate the performance of the schemes, four error metrics are used: dissipation, phase and L₁ errors, and the schemes' effective order of accuracy. Qualitative and quantitative deterioration of these error metrics as a function of the grid distortion metrics are investigated, and rigorous verifications are performed. Recommendations for effective use of the convection schemes based on the range of grid aspect ratio (AR), expansion ratio (ER) and skewness (Q) are included. A ship hydrodynamics case is studied, involving a Reynolds averaged Navier–Stokes simulation of a bare‐hull KVLCC2 tanker using linear and nonlinear convection schemes coupled with isotropic and anisotropic Reynolds‐stress (ARS) turbulence models using CFDShip‐Iowa v4. Predictions of local velocities and turbulent quantities from the midships to the nominal wake plane are compared with experimental fluid dynamics (EFD), and rigorous verification and validation analyses for integral forces and moments are performed for 0° and 12° drift angles. Best predictions are observed when coupling a second‐order TVD scheme with the anisotropic turbulence model. Further improvements are observed in terms of prediction of the vortical structures for 30° drift when using TVD2S‐ARS coupled with DES. Copyright © 2009 John Wiley & Sons, Ltd.     

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH₂O, H₂O, HF, F₂, HCN, SiH₄ and H₂S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS‐2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization‐consistent pcS‐n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS‐2 and aug‐cc‐pVTZ‐J for the selected set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS‐2, MP2/pcS‐2 and DFT/CBS calculations with pcS‐n basis sets. The proposed method leads to a fairly accurate estimation of nuclear magnetic shieldings and considerable saving of computational efforts. Copyright © 2013 John Wiley & Sons, Ltd.     

Synthesis and tailoring phase behavior of mesogen jacketed liquid crystalline copolymers based on 2, 5‐bis[(4‐alkoxyphenyl)oxycarbonyl]styrenes

Based on 2, 5‐bis[(4‐alkoxyphenyl)oxycarbonyl]styrenes (M‐OCm, m is the number of the carbons of alkyl tails, m = 1, 4, and 18), three series of binary copolymers with high‐molecular weights, {poly(M‐OC1‐co‐M‐OC4), poly(M‐OC1‐co‐M‐OC18), and poly(M‐OC4‐co‐M‐OC18)} have been prepared via free‐radical polymerization. The random nature of the copolymers was expected on the basis of the assumed similar reactivities because of the analogous monomers. The phase behaviors of copolymers were studied by DSC, POM, and one‐dimensional wide‐angle X‐ray diffraction. The results showed that liquid crystalline (LC) phase structures of copolymers, containing smectic phase, reentrant isotropic phase, columnar phase. and isotropic phase, were strongly depended on the composition and the alkyl length due to the competing among the steric effect, the microphase separation and the driving force of the entropy. When one of them occupied a dominant position, the LC phase structure can be presented for the copolymers. Otherwise, the LC phase structure is lost despite the pair of corresponding homopolymers forming mesogenic structure. Therefore, through copolymerization, LC behavior of the mesogen‐jacketed liquid crystalline polymers can be greatly varied. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013, 51, 2804–2816     

Classification of hypersurfaces with constant Laguerre eigenvalues in R~n

Let x:M → Rn be an umbilical free hypersurface with non-zero principal curvatures.Then x is associated with a Laguerre metric g,a Laguerre tensor L,a Laguerre form C,and a Laguerre second fundamental form B,which are invariants of x under Laguerre transformation group.An eigenvalue of Laguerre tensor L of x is called a Laguerre eigenvalue of x.In this paper,we classify all oriented hypersurfaces with constant Laguerre eigenvalues and vanishing Laguerre form.     

On the relative impact of subgrid‐scale modelling and conjugate heat transfer in LES of hot jets in cross‐flow over cold plates

This work describes numerical simulations of a hot jet in cross‐flow with applications to anti‐ice systems of aircraft engine nacelles. Numerical results are compared with experimental measurements obtained at ONERA to evaluate the performances of LES in this industrial context. The combination of complex geometries requiring unstructured meshes and high Reynolds number does not allow the resolution of boundary layers so that wall models must be employed. In this framework, the relative influence of subgrid‐scale modelling and conjugate heat transfer in LESs of aerothermal flows is evaluated. After a general overview of the transverse jet simulation results, a LES coupled with a heat transfer solver in the walls is used to show that thermal boundary conditions at the wall have more influence on the results than subgrid scale models. Coupling fluid flow and heat transfer in solids simulations is the only method to specify their respective thermal boundary conditions. Copyright © 2011 John Wiley & Sons, Ltd.     

Analysis of Compression Stress of a Filler and Bending of a Sandwich Panel under Multipoint Loading

The distribution of transverse stresses in the midlayer of a composite sandwich panel under multipoint loading is investigated. The stresses averaged across the thickness of a soft filler are estimated using a discrete model. Finite expressions for the compression of the filler along the length of the panel are derived by means of superposition of the local effects from the bending of face layers under an infinite system of transverse point forces constant across the panel thickness. The effects of compression and transverse extension of the filler, in the case of a high distribution frequency of these forces, i.e., when the distance between the forces is comparable to the panel thickness, are revealed. Compression of the panel by two systems of forces applied symmetrically or nonsymmetrically to the upper and lower faces is considered. The bending characteristics in the cases of loading with point forces and piecewise distributed loads are compared. The formulas obtained are used to determine the length of a small region on the panel surface for which the local effects from the distributed pressure and the point force are equivalent. The corresponding estimates are obtained in a closed form. The analysis, carried out with varied parameters of the structure, allows us to elucidate the peculiarities of the effect of discontinuous loads on the design characteristics in the local zones, using finite expressions derived by the operational method.