Error analysis of the L2 least‐squares finite element method for incompressible inviscid rotational flows

In this article we analyze the L² least‐squares finite element approximations to the incompressible inviscid rotational flow problem, which is recast into the velocity‐vorticity‐pressure formulation. The least‐squares functional is defined in terms of the sum of the squared L² norms of the residual equations over a suitable product function space. We first derive a coercivity type a priori estimate for the first‐order system problem that will play the crucial role in the error analysis. We then show that the method exhibits an optimal rate of convergence in the H¹ norm for velocity and pressure and a suboptimal rate of convergence in the L² norm for vorticity. A numerical example in two dimensions is presented, which confirms the theoretical error estimates. © 2004 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2004     

Extension of the Quantum Mechanical Principle of Superposition to Non-Identical States with Short Life Times

We apply the principle of superposition to two quantum mechanical states of which one has a short life time 1/Γ. They must be identical, but may have a small difference in energy-momentum comparable to Γ. This produces new effects resulting from the linear relationship that appears between the S-matrix element and the production cross section of the decay products of the short lived state. An optical theorem for diffraction dissociation processes is proposed. This mechanism also provides a measure of the non-orthogonality between unstable particles that are eigenstates of a non-Hermitian Hamiltonian. Talk presented on the Workshop on Resonances and Time Asymmetric Quantum Theory, Jaca (Spain), 30 May to 4 June 2001     

相对论性定轴转动变质量系统的广义Noether定理

研究相对论性定轴转动变质量系统的广义Noether定理,首先给出相对论性定轴转动变质量非完整系统的运动方程的Routh形式;其次利用Hamilton作用量在无限小变换下的不变性,研究了相对论性定轴转动变质量非完整系统的广义Noether定理和相对论性定轴转动变质量非完整系统的广义Noether逆定理;结论具有普遍意义,对于经典情形和相对论情形都适用,若m_(oi)为常量,结果化为相对论性定轴转动常质量的Noether定理;若θ《Г_i,ω_i《Г_i结果化为经典定轴转动变质量系统的初Noether定理;若m_(oi)为常量,且θ_i《Г_i,ω_i《Г_i,则结果化为经典定轴转动常质量系统的Noether定理。     

态|Ψ_n~((2))〉_q的广义非线性等阶N次方H压缩效应

构造了一种新型的多模叠加态 |Ψ(2 )n 〉q=C(R)n |{ -i Z*j }〉q+C(0 )n |{ 0 j}〉q;并首次详细地研究了此量子态的等阶 N次方 H压缩特性 .大量的计算和分析表明 :态 |Ψ(2 )n 〉q是一种多模典型的非经典光场 ;还发现了“相似压缩”等现象     

High-resolution infrared and theoretical study of four fundamental bands of gaseous 1,3,4-oxadiazole between 800 and 1600 cm

The Fourier transform infrared spectrum of gaseous 1,3,4-oxadiazole, C₂H₂N₂O, has been recorded in the 800–1600 cm⁻¹ wavenumber region with a resolution around 0.0030 cm⁻¹. The four fundamental bands ν₉(B₁; 852.5 cm⁻¹), ν₁₄(B₂; 1078.5 cm⁻¹), ν₄(A₁; 1092.6 cm⁻¹), and ν₂(A₁; 1534.9 cm⁻¹) are analyzed by the standard Watson model. Ground state rotational and quartic centrifugal distortion constants are obtained from a simultaneous fit of ground state combination differences from three of these bands and previous microwave transitions. Upper state spectroscopic constants are obtained for all four bands from single band fits using the Watson model. The ν₄ and ν₁₄ bands form a c-Coriolis interacting dyad, and the two bands are analyzed simultaneously by a model including first and second order Coriolis resonance using the ab initio predicted Coriolis coupling constant . An extended local resonance in ν₂ is explained as higher order b-Coriolis type resonance with ν₆ + ν₁₀, which is further perturbed globally by the ν₁₅ + ν₁₀ level. A fit of selected low-J transitions to a triad model including ν₂(A₁), ν₆ + ν₁₀(B₁), and ν₁₅ + ν₁₀(A₂) using an ab initio calculated Coriolis coupling constant is performed.The rotational constants, ground state quartic centrifugal distortion constants, anharmonic frequencies, and vibration–rotational constants (α-constants) predicted by quantum chemical calculations using a cc-pVTZ and TZ2P basis with B3LYP methodology, are compared with the present experimental data, where there is generally good agreement. A complete set of anharmonic frequencies and α-constants for all fundamental levels of the molecule is given.     

Quantum Bayesian computation

Quantum Bayesian computation is an emerging field that levers the computational gains available from quantum computers. They promise to provide an exponential speed-up in Bayesian computation. Our article adds to the literature in three ways. First, we describe how quantum von Neumann measurement provides quantum versions of popular machine learning algorithms such as Markov chain Monte Carlo and deep learning that are fundamental to Bayesian learning. Second, we describe quantum data encoding methods needed to implement quantum machine learning including the counterparts to traditional feature extraction and kernel embeddings methods. Third, we show how quantum algorithms naturally calculate Bayesian quantities of interest such as posterior distributions and marginal likelihoods. Our goal then is to show how quantum algorithms solve statistical machine learning problems. On the theoretical side, we provide quantum versions of high dimensional regression, Gaussian processes and stochastic gradient descent. On the empirical side, we apply a quantum FFT algorithm to Chicago house price data. Finally, we conclude with directions for future research.     

Rheological characterization of well-defined tetrafluoroethylene/hexafluoropropylene copolymers

The rheology of tetrafluoroethylene/hexafluoropropylene (TFE/HFP) copolymers, also known as Teflon FEP polymers, having different molecular weight and composition (HFP content) was studied by means of a parallel-plate rheometer. Two groups of polymers having different molecular weights with nearly constant polydispersity (around 2.5) were considered; namely, one group having a relatively low melting temperature (amorphous with a high content of HFP) and a second group having a higher melting point (semi-crystalline with a lower content of HFP). The relaxation time spectrum, H(λ), calculated by use of the BSW model (developed for monodisperse linear polymers) followed a scaling relationship in the terminal zone with scaling exponent of 0.13. However, at higher frequencies the model fails to predict adequately the experimental data. The longest relaxation time calculated from both the BSW model and discrete relaxation spectra (λ _i ,g _i ), which was determined by use of a parsimonious fitting software, depends on the molecular weight in a similar way as the zero-shear viscosity does with the well-established scaling factor of 3.4. The critical molecular weight for the onset of entanglements, M _c , was found to be about 100000, a value much higher than those previously reported in literature for other polymers. The rheology of resins in the second group (higher melting point) was found to exhibit a strong dependence on thermal history during oscillatory-shear measurements. The data obtained in experiments at different temperatures without a preheating to a certain value (330°C) exhibited a violation of the time-temperature superposition principle and no well-defined values of the zero-shear viscosity. This is attributed to residual crystallinity even at temperatures well above their melting point (260°C). However, the same experiments with preheating and subsequent cooling to desired temperature resulted into a very good time-temperature scaling. Received: 13 January 1998 Accepted: 6 April 1998     

An analytical solution for the velocity and shear rate distribution of non-ideal Bingham fluids in concentric cylinder viscometers

An analytical solution is presented for the calculation of the flow field in a concentric cylinder viscometer of non-ideal Bingham-fluids, described by the Worrall-Tuliani rheological model. The obtained shear rate distribution is a function of the a priori unknown rheological parameters. It is shown that by applying an iterative procedure experimental data can be processed in order to obtain the proper shear rate correction and the four rheological parameters of the Worrall-Tuliani model as well as the yield surface radius. A comparison with Krieger's correction method is made. Rheometrical data for dense cohesive sediment suspensions have been reviewed in the light of this new method. For these suspensions velocity profiles over the gap are computed and the shear layer thicknesses were found to be comparable to visual observations. It can be concluded that at low rotation speeds the actually sheared layer is too narrow to fullfill the gap width requirement for granular suspensions and slip appears to be unavoidable, even when the material is sheared within itself. The only way to obtain meaningfull measurements in a concentric cylinder viscometer at low shear rates seems to be by increasing the radii of the viscometer. Some dimensioning criteria are presented.Notation A, B Integration constants - C Dimensionless rotation speed = µ/_y - c = 2µ - d = ₀ ²–2c_y - f() = (–₀)²+2c(–_y) - r Radius - r _b Bob radius - r _c Cup radius - r _y Yield radius - r ₀ Stationary surface radius - r Rotating Stationary radius - Y ₀ Shear rate parameter = /µ Greek letters Shear rate - = (r _y /r _b )²– 1 - µ Bingham viscosity - µ₀ Initial differential viscosity - µ µ₀-µ - Rotation speed - Angular velocity - Shear stress - _b Bob shear stress - _B Bingham stress - _y (True) yield stress - ₀ Stress parameter = _B +µ Y ₀ - _B - _y      

Symmetry calculation for molecules and transition states

The symmetry of molecules and transition states of elementary reactions is an essential property with important implications for computational chemistry. The automated identification of symmetry by computers is a very useful tool for many applications, but often relies on the availability of three‐dimensional coordinates of the atoms in the molecule and hence becomes less useful when these coordinates are a priori unavailable. This article presents a new algorithm that identifies symmetry of molecules and transition states based on an augmented graph representation of the corresponding structures, in which both topology and the presence of stereocenters are accounted for. The automorphism group order of the graph associated with the molecule or transition state is used as a starting point. A novel concept of label‐stereoisomers, that is, stereoisomers that arise after labeling homomorph substituents in the original molecule so that they become distinguishable, is introduced and used to obtain the symmetry number. The algorithm is characterized by its generic nature and avoids the use of heuristic rules that would limit the applicability. The calculated symmetry numbers are in agreement with expected values for a large and diverse set of structures, ranging from asymmetric, small molecules such as fluorochlorobromomethane to highly symmetric structures found in drug discovery assays. The new algorithm opens up new possibilities for the fast screening of the degree of symmetry of large sets of molecules. © 2014 Wiley Periodicals, Inc.     

The Cage Structure of IndanCHF3 is Based on the Cooperative Effects of CH⋅⋅⋅π and CH⋅⋅⋅F Weak Hydrogen Bonds

The structural and energetic features of the C?H???π interaction and the internal dynamics of the CHF₃ group change drastically in going from benzene?CHF₃ to indan?CHF₃, according to the analysis of the rotational spectrum of the latter complex generated in a supersonic expansion.