Injection moulding of thermoplastics: Freezing of variable-viscosity fluids.

The injection moulding of thermoplastics involves, during mould filling, flows of hot polymer melts into mould networks, the walls of which are so cold that frozen layers form on them. An analytical study of such flows is presented here for the case when the Graetz and Nahme numbers are large and the Pearson number is small. Thus the flows are developing and temperature differences due to heat generation by viscous dissipation are sufficiently large to cause significant variations in viscosity (but the difference between the entry temperature of the polymer to a specific part of the mould network and the melting temperature of the polymer is not). Br Brinkman number - Gz Graetz number - h half-height of channel or disc - h ^* half-height of polymer melt region in channel or disc - L length of channel or pipe - m viscosity shear-rate exponent - Na Nahme number - p pressure - P pressure drop - Pe Péclet number - Pn Pearson number - Q volumetric flowrate - r radial coordinate in pipe or disc - R radius of pipe - Re Reynolds number - R _i inner radius of disc - R _o outer radius of disc - R ^* radius of polymer melt region in pipe - T temperature - T _ad adiabatic temperature rise - T _e entry polymer melt temperature - T _m melting temperature of polymer - T _max maximum temperature - T ₀ reference temperature - T _w wall temperature - flow-average temperature rise - u _r radial velocity in pipe or disc - u _x axial velocity in channel - u _y transverse velocity in channel or disc - u _z axial velocity in pipe - w width of channel - x axial coordinate in channel or modified radial coordinate in disc - y transverse coordinate in channel or disc - z axial coordinate in pipe - thermal conductivity of molten polymer - thermal conductivity of frozen polymer - scaled dimensionless axial coordinate in channel or pipe or radial coordinate in disc - ₀ undetermined integration constant - heat capacity of molten polymer - viscosity temperature exponent - dimensionless transverse coordinate in channel or disc - ^* dimensionless half-height of polymer melt region in channel or disc - H ^* scaled dimensionless half-height of polymer melt region in channel or disc or radius of polymer melt region in pipe - dimensionless temperature - ^* dimensionless wall temperature - scaled dimensionless temperature - numerical constant - µ viscosity of molten polymer - µ ₀ consistency of molten polymer - dimensionless pressure gradient - scaled dimensionless pressure gradient - density of molten polymer - dimensionless radial coordinate in pipe or disc - _i dimensionless inner radius of disc - ^* dimensionless radius of polymer melt region in pipe - dimensionless streamfunction - scaled dimensionless streamfunction - dummy variable - streamfunction - similarity variable - similarity variable     

Metamorphosis of images in reproducing kernel Hilbert spaces

Metamorphosis is a method for diffeomorphic matching of shapes, with many potential applications for anatomical shape comparison in medical imagery, a problem which is central to the field of computational anatomy. An important tool for the practical application of metamorphosis is a numerical method based on shooting from the initial momentum, as this would enable the use of statistical methods based on this momentum, as well as the estimation of templates from hyper-templates using morphing. In this paper we introduce a shooting method, in the particular case of morphing images that lie in a reproducing kernel Hilbert space (RKHS). We derive the relevant shooting equations from a Lagrangian frame of reference, present the details of the numerical approach, and illustrate the method through morphing of some simple images.     

Direct conversion of benzylic and allylic alcohols to phosphonates

Benzyl phosphonate esters often serve as reagents in Horner-Wadsworth-Emmons reactions. In most cases, they can be prepared from benzylic alcohols via formation of the corresponding halide followed by an Arbuzov reaction. To identify a more direct synthesis of phosphonate esters, we have developed a one-flask procedure for conversion of benzylic and allylic alcohols to the corresponding phosphonates through treatment with triethyl phosphite and ZnI(2).     

Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne

The singlet ground ((approximate)X(1)Sigma1+) and excited (1Sigma-,1Delta) states of HCP and HPC have been systematically investigated using ab initio molecular electronic structure theory. For the ground state, geometries of the two linear stationary points have been optimized and physical properties have been predicted utilizing restricted self-consistent field theory, coupled cluster theory with single and double excitations (CCSD), CCSD with perturbative triple corrections [CCSD(T)], and CCSD with partial iterative triple excitations (CCSDT-3 and CC3). Physical properties computed for the global minimum ((approximate)X(1)Sigma+HCP) include harmonic vibrational frequencies with the cc-pV5Z CCSD(T) method of omega1=3344 cm(-1), omega2=689 cm(-1), and omega3=1298 cm(-1). Linear HPC, a stationary point of Hessian index 2, is predicted to lie 75.2 kcal mol(-1) above the global minimum HCP. The dissociation energy D0[HCP((approximate)X(1)Sigma+)-->H(2S)+CP(X2Sigma+)] of HCP is predicted to be 119.0 kcal mol(-1), which is very close to the experimental lower limit of 119.1 kcal mol(-1). Eight singlet excited states were examined and their physical properties were determined employing three equation-of-motion coupled cluster methods (EOM-CCSD, EOM-CCSDT-3, and EOM-CC3). Four stationary points were located on the lowest-lying excited state potential energy surface, 1Sigma- -->1A", with excitation energies Te of 101.4 kcal mol(-1) (1A"HCP), 104.6 kcal mol(-1)(1Sigma-HCP), 122.3 kcal mol(-1)(1A" HPC), and 171.6 kcal mol(-1)(1Sigma-HPC) at the cc-pVQZ EOM-CCSDT-3 level of theory. The physical properties of the 1A" state with a predicted bond angle of 129.5 degrees compare well with the experimentally reported first singlet state ((approximate)A1A"). The excitation energy predicted for this excitation is T0=99.4 kcal mol(-1) (34 800 cm(-1),4.31 eV), in essentially perfect agreement with the experimental value of T0=99.3 kcal mol(-1)(34 746 cm(-1),4.308 eV). For the second lowest-lying excited singlet surface, 1Delta-->1A', four stationary points were found with Te values of 111.2 kcal mol(-1) (2(1)A' HCP), 112.4 kcal mol(-1) (1Delta HPC), 125.6 kcal mol(-1)(2(1)A' HCP), and 177.8 kcal mol(-1)(1Delta HPC). The predicted CP bond length and frequencies of the 2(1)A' state with a bond angle of 89.8 degrees (1.707 A, 666 and 979 cm(-1)) compare reasonably well with those for the experimentally reported (approximate)C(1)A' state (1.69 A, 615 and 969 cm(-1)). However, the excitation energy and bond angle do not agree well: theoretical values of 108.7 kcal mol(-1) and 89.8 degrees versus experimental values of 115.1 kcal mol(-1) and 113 degrees. of 115.1 kcal mol(-1) and 113 degrees.     

Pompeiu sets in compact Heisenberg manifolds

A necessary and sufficient condition is presented for a set to be a Pompeiu subset of any compact homogeneous space with a finite invariant measure. The condition, which is expressed in terms of the intertwining operators of each primary summand of the quasi-regular representation, is then interpreted in the case of the compact Heisenberg manifolds. Examples are presented demonstrating that the condition to be Pompeiu in these manifolds is quite different from the corresponding condition for a torus of the same dimension. This provides a contrast with the existing comparison between the Heisenberg group itself and Euclidean space in terms of Pompeiu sets. In addition, the closed linear span of all translates of any square integrable function on any compact homogeneous space is determined.     

Hexagonally poled lithium niobate: A two-dimensional nonlinear photonic crystal

We report on the fabrication of what we believe is the first example of a two-dimensional (2D) nonlinear photonic crystal [Berger, Phys. Rev. Lett. 81, 4136 (1998)], where the refractive index is constant but where the 2nd order nonlinear susceptibility is spatially periodic. Such crystals allow for efficient quasi-phase-matched 2nd harmonic generation using multiple reciprocal lattice vectors. External 2nd harmonic conversion efficiencies >60% were measured with picosecond pulses. The fabrication technique is extremely versatile and should allow for the fabrication of a broad range of 2D crystals including quasicrystals.     

Resolution Requirements in Stochastic Field Simulation of Turbulent Premixed Flames

The spatial resolution requirements of the Stochastic Fields probability density function approach are investigated in the context of turbulent premixed combustion simulation. The Stochastic Fields approach is an attractive way to implement a transported Probability Density Function modelling framework into Large Eddy Simulations of turbulent combustion. In premixed combustion LES, the numerical grid should resolve flame-like structures that arise from solution of the Stochastic Fields equation. Through analysis of Stochastic Fields simulations of a freely-propagating planar turbulent premixed flame, it is shown that the flame-like structures in the Stochastic Fields simulations can be orders of magnitude narrower than the LES filter length scale. The under-resolution is worst for low Karlovitz number combustion, where the thickness of the Stochastic Fields flame structures is on the order of the laminar flame thickness. The effect of resolution on LES predictions is then assessed by performing LES of a laboratory Bunsen flame and comparing the effect of refining the grid spacing and filter length scale independently. The usual practice of setting the LES filter length scale equal to grid spacing leads to severe under-resolution and numerical thickening of the flame, and to substantial error in the turbulent flame speed. The numerical resolution required for accurate solution of the Stochastic Fields equations is prohibitive for many practical applications involving high-pressure premixed combustion. This motivates development of a Thickened Stochastic Fields approach (Picciani et al. Flow Turbul. Combust. X, YYY (2018) in order to ensure the numerical accuracy of Stochastic Fields simulations.