Effects of Subgrid-Scale Modeling on Time Correlations in Large Eddy Simulation

The effects of the unresolved subgrid-scale (SGS) motions on the energy balance of the resolved scales in large eddy simulation (LES) have been investigated actively because modeling the energy transfer between the resolved and unresolved scales is crucial to constructing accurate SGS models. But the subgrid scales not only modify the energy balance, they also contribute to temporal decorrelation of the resolved scales. The importance of this effect in applications including the predictability problem and the evaluation of sound radiation by turbulent flows motivates the present study of the effect of SGS modeling on turbulent time correlations. This paper compares the two-point, two-time Eulerian velocity correlation in isotropic homogeneous turbulence evaluated by direct numerical simulation (DNS) with the correlations evaluated by LES using a standard spectral eddy viscosity. It proves convenient to express the two-point correlations in terms of spatial Fourier decomposition of the velocity field. The LES fields are more coherent than the DNS fields: their time correlations decay more slowly at all resolved scales of motion and both their integral scales and microscales are larger than those of the DNS field. Filtering alone is not responsible for this effect: in the Fourier representation, the time correlations of the filtered DNS field are identical to those of the DNS field itself. The possibility of modeling the decorrelating effects of the unresolved scales of motion by including a random force in the model is briefly discussed. The results could have applications to the problem of computing sound sources in isotropic homogeneous turbulence by LES

An analysis of subgrid-resolved scale interactions with use of results from direct numerical simulations

Subgrid nonlinear interaction and energy transfer are analyzed using direct numerical simulations of isotropic turbulence. Influences of cutoff wave number at different ranges of scale on the energetics and dynamics have been investigated. It is observed that subgrid-subgrid interaction dominates the turbulent dynamics when cut-off wave number locates in the energy-containing range while resolved-subgrid interaction dominates if it is in the dissipation range; By decomposing the subgrid energy transfer and nonlinear interaction into 'forward' and 'backward' groups according to the sign of triadic interaction, we find that individually each group has very large contribution, but the net of them is much smaller, implying that tremendous cancellation happens between these two groups.

Large Eddy Simulation of Complex Turbulent Flows: Physical Aspects and Research Trends

In the current paper, we have primarily addressed one powerful simulation tool developed during the last decades-Large Eddy Simulation (LES), which is most suitable for unsteady three-dimensional complex turbulent flows in industry and natural environment. The main point in LES is that the large-scale motion is resolved while the small-scale motion is modeled or, in geophysical terminology, parameterized. With a view to devising a subgrid-scale(SGS) model of high quality, we have highlighted analyzing physical aspects in scale interaction and-energy transfer such as dissipation, backscatter, local and non-local interaction, anisotropy and resolution requirement. They are the factors responsible for where the advantages and disadvantages in existing SGS models come from. A case study on LES of turbulence in vegetative canopy is presented to illustrate that LES model is more based on physical arguments. Then, varieties of challenging complex turbulent flows in both industry and geophysical fields in the near future-are presented. In conclusion; we may say with confidence that new century shall see the flourish in the research of turbulence with the aid of LES combined with other approaches.

Natural convection in metal foams with open cells

This paper presents a combined experimental and numerical study on natural convection in open-celled metal foams. The effective thermal conductivities of steel alloy (FeCrAlY) samples with different relative densities and cell sizes are measured with the guarded-hot-plate method. To examine the natural convection effect, the measurements are conducted under both vacuum and ambient conditions for a range of temperatures. The experimental results show that natural convection is very significant, accounting for up to 50% of the effective foam conductivity obtained at ambient pressure. This has been attributed to the high porosity (ε > 0.9) and inter-connected open cells of the metal foams studied. Morphological parameters characterizing open-celled FeCrAlY foams are subsequently identified and their cross-relationships are built. The non-equilibrium two-equation energy transfer model is employed, and selected calculations show that the non-equilibrium effect between the solid foam skeleton and air is significant. The study indicates that the combined parameter, i.e., the porous medium Rayleigh number, is no longer appropriate to correlate natural convection by itself when the Darcy number is sufficiently large as in the case of natural convection in open-celled metal foams. Good agreement between model predictions and experimental measurements is obtained. © 2005 Elsevier Ltd. All rights reserved.

Two-dimensional simulation of inductive plasma sources with self-consistent power deposition

A time averaged two-dimensional fluid model including an electromagnetic module with self-consistent power deposition was developed to simulate the transport of a low pressure radio frequency inductively coupled plasma source. Comparsions with experiment and previous simulation results show, that the fluid model is feasible in a certain range of gas pressure. In addition, the effects of gas pressure and power input have been discussed.

Spectrophone measurements in sulfur-hexafluoride

The optoacoustic signal generated by pulsed 10.6 c infrared radiation incident upon a test cell filled with gaseous SF6 has been analyzed in detail. The effects ofm icroscopic energy transfer from the absorbing vibrational degrees of freedom, spontaneous emission, thermal conduction, and acoustic wave propagation are included. This complete treatment explains the experimental observations including a negative pressure response following irradiation at low gas pressure.

The dynamic evolution of the kepler supernova remnant

been analyzed in detail. The effects ofm icroscopic energy transfer from

Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers

We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of trans-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the conduction band resonantly excites an electron in the valence band, and vice versa, leading to oscillatory exchange of electronic population between two distinct electronic states that lives for up to tens of picoseconds. The oscillatory structure is reminiscent of beating patterns between quantum states and is strongly suggestive of the presence of long-lived molecular electronic coherence. Significantly, however, a detailed analysis of the electronic coherence properties shows that the oscillatory structure arises from a purely incoherent process. These results were obtained by propagating the coupled dynamics of electronic and vibrational degrees of freedom in a mixed quantum-classical study of the Su-Schrieffer-Heeger Hamiltonian for polyacetylene. The incoherent process is shown to occur between degenerate electronic states with distinct electronic configurations that are indirectly coupled via a third auxiliary state by vibronic interactions. A discussion of how to construct electronic superposition states in molecules that are truly robust to decoherence is also presented

2,4-dimethylene-1,3-cyclobutanediyl and 2,4-dimethylenebicyclobutane. Synthesis, spectroscopy, and reactivity of a triplet biradical and its covalent isomer

The preparation and direct observation of triplet 2,4-dimethylene-1,3- cyclobutanediyl (1), the non-Kekule isomer of benzene, is described. The biradical was generated by photolysis of 5,6-dimethylene-2,3- diazabicyclo[2.1.1]hex-2-ene (2) (which was synthesized in several steps from benzvalene) under cryogenic, matrix-isolation conditions. Biradical 1 was characterized by EPR spectroscopy (‌‌‌‌‌│D/hc│ =0.0204 cm^(-1), │E/hc│ =0.0028 cm^(-1)) and found to have a triplet ground state. The Δm_s= 2 transition displays hyperfine splitting attributed to a 7.3-G coupling to the ring methine and a 5.9-G coupling to the exocyclic methylene protons. Several experiments, including application of the magnetophotoselection (mps) technique in the generation of biradical 1, have allowed a determination of the zero-field triplet sublevels as x = -0.0040, y = +0.0136, and z = -0.0096 cm^(-1), where x and y are respectively the long and short in-plane axes and z the out-of-plane axis of 1.

Triplet 1 is yellow-orange and displays highly structured absorption (λ_(max)= 506 nm) and fluorescence (λ_(max) = 510 nm) spectra, with vibronic spacings of 1520 and 620 cm^(-1) for absorption and 1570 and 620 cm^(-1) for emission. The spectra were unequivocally assigned to triplet 1 by the use of a novel technique that takes advantage of the biradical's photolability. The absorption є = 7200 M^(-1) cm^(-1) and f = 0.022, establishing that the transition is spin-allowed. Further use of the mps technique has demonstrated that the transition is x-polarized, and the excited state 1s therefore of B_(1g) symmetry, in accord with theoretical predictions.

Thermolysis or direct photolysis of diazene 2 in fluid solution produces 2,4- dimethylenebicyclo[l.l.0]butane (3), whose ^(l)H NMR spectrum (-80°C, CD_(2)Cl_(2)) consists of singlets at δ 4.22 and 3.18 in a 2:1 ratio. Compound 3 is thermally unstable and dimerizes with second-order kinetics between -80 and -25°C (∆H^(‡) = 6.8 kcal mol^(-1), (∆s^(‡) = -28 eu) by a mechanism involving direct combination of two molecules of 3 in the rate-determining step. This singlet-manifold reaction ultimately produces a mixture of two dimers, 3,8,9- trimethylenetricyclo[5.1.1.0^(2,5)]non-4-ene (75) and trans-3,10-dimethylenetricyclo[6.2.0.0^(2,5)]deca-4,8-diene (76t), with the former predominating. In contrast, triplet-sensitized photolysis of 2, which leads to triplet 1, provides, in addition to 75 and 76t, a substantial amount of trans-5,10- dimethylenetricyclo[6.2.0.0^(3,6)]deca-3,8-diene (77t) and small amounts of two unidentified dimers.

In addition, triplet biradical 1 ring-closes to 3 in rigid media both thermally (77-140 K) and photochemically. In solution 3 forms triplet 1 upon energy transfer from sensitizers having relatively low triplet energies. The implications of the thermal chemistry for the energy surfaces of the system are discussed.

Development of arc root attachment in the nozzle of 1 kW N2 and H2-N2 arcjet thrusters

Arc root behavior affects the energy transfer and nozzle erosion in an arcjet thruster. To investigate the development of arc root attachment in 1 kW class N2 and H2-N2 arcjet thrusters from the time of ignition to the stably working condition, a kinetic series of end-on view images of the nozzle obtained by a high-speed video camera was analyzed. The addition of hydrogen leads to higher arc voltage levels and the determining factor for the mode of arc root attachment was found to be the nozzle temperature. At lower nozzle temperatures, constricted type attachment with unstable motions of the arc root was observed, while a fully diffused and stable arc root was observed at elevated nozzle temperatures.

Enhanced dispersive wave generation by using chirped pulses in a microstructured fiber

A theoretical investigation on the nonlinear pulse propagation and dispersive wave generation in the anomalous dispersion region of a microstructured fiber is presented. By simulating the dispersive wave generation under different conditions. it is found that the generation mechanism of the dispersive wave is mainly due to the pulse trapping across the zero-dispersion wavelength. By varying the initial pulse chirp, the output spectrum can be broadened and the intensity of the dispersive wave can be obviously enhanced. In particular, there exists an optimal positive chirp which maximizes the intensity of the dispersive wave. This effect can be explained by the energy transfer from the Raman soliton to the dispersive wave due to the effect of the pulse trapping and the effect of the higher-order dispersion. From the phase aspect, the explanation of this effect is also included. (C) 2004 Elsevier B.V. All rights reserved.

Capturing protein dynamics with time-resolved luminescence spectroscopy

The presented doctoral research utilizes time-resolved spectroscopy to characterize protein dynamics and folding mechanisms. We resolve millisecond-timescale folding by coupling time-resolved fluorescence energy transfer (trFRET) to a continuous flow microfluidic mixer to obtain intramolecular distance distributions throughout the folding process. We have elucidated the folding mechanisms of two cytochromes---one that exhibits two-state folding (cytochrome cb₅₆₂) and one that has both a kinetic refolding intermediate ensemble and a distinct equilibrium unfolding intermediate (cytochrome c₅₅₂). Our data reveal that the distinct structural features of cytochrome c₅₅₂ contribute to its thermostability.

We have also investigated intrachain contact dynamics in unfolded cytochrome cb₅₆₂ by monitoring electron transfer, which occurs as the heme collides with a ruthenium photosensitizer, covalently bound to residues along the polypeptide. Intrachain diffusion for chemically denatured proteins proceeds on the microsecond timescale with an upper limit of 0.1 microseconds. The power-law dependence (slope = -1.5) of the rate constants on the number of peptide bonds between the heme and Ru complex indicate that cytochrome cb₅₆₂ is minimally frustrated.

In addition, we have explored the pathway dependence of electron tunneling rates between metal sites in proteins. Our research group has converted cytochrome b₅₆₂ to a c-type cytochrome with the porphyrin covalently bound to cysteine sidechains. We have investigated the effects of the changes to the protein structure (i.e., increased rigidity and potential new equatorial tunneling pathways) on the electron transfer rates, measured by transient absorption, in a series of ruthenium photosensitizer-modified proteins.

Optical gain at 1550 nm from colloidal solution of Er3+-Yb3+ codoped NaYF4 nanocubes

We demonstrated optical amplification at 1550 nm with a carbon tetrachloride solution of Er3+-Yb3+ codoped NaYF4 nanocubes synthesized with solvo-thermal route. Upon excitation with a 980 nm laser diode, the nanocube solution exhibited strong near-infrared emission by the I-4(13/2) -> I-4(15/2) transition of Er3+ ions due to energy transfer from Yb3+ ions. We obtained the highest optical gain coefficient at 1550 nm of 0.58 cm(-1) for the solution with the pumping power of 200 mW. This colloidal solution might be a promising candidate as a liquid medium for optical amplifier and laser at the optical communication wavelength. (C) 2009 Optical Society of America

Chemistry of low-valent platinum dimers

Physical and chemical properties of low-valent platinum dimers, namely [Pt_2(P_2O_5H_2)4]^(4-) and Pt_2(µ-dppm)_2Cl_2, have been investigated using a variety of structural and spectroscopic techniques.

Platinum(II) d^8-d^8 dimers have been shown to exhibit much thermal and photochemical reactivity. Chapter 2 describes studies aimed at elucidating the excited state reduction potenetial of [Pt_2(P_2O_5H_2)4]^(4-), Pt_2, in organic media. By conducting excited state electron transfer studies using derivatized pyridiniums and benzophenones, the excited state reduction potential has been estimated to be ~2 V. The Pt_2 complex undergoes partial oxidation to form Pt(II,III) linear chains. Chapter 3 describes the structural and spectroscopic techniques used to determine the translational symmetries of these [Pt_2(P_2O_5H_2)4]^(4-) (X = Cl, Br), Pt_2X, chains. Pt_2Br has been found to be intermediate between (AAB)_n and (AABCCB)_n, while, Pt_2Cl is of (AABCCB)_n translational symmetry. Investigations into the electronic transitions of Pt_2Cl and Pt_2Br were conducted using high pressure techniques and are presented in Chapter 4. The Pt_2X electronic spectrum exhibits bands attributable to the reduced Pt2 complex and the oxidized Pt_2X_2 complex [Pt_2(P_2O_5H_2)4]^(4-) along with an intervalence charge-tranfer band characteristic of a mixed-valence solid.

Photophysical investigations of a new luminescent chromophore, Pt_2(µ-dppm)_2Cl_2, a d^9-d^9 dimer, and its analogs are described in Chapter 5. The absorption band directly responsible for the observed emission is believed to be very weak and, as of yet, unobserved. Attempts to determine the spin multiplicty and approximate energy of this unobserved transition are described in Chapter 6. Excited-state energy transfer studies indicate that this absorption band is a triplet transition at -13,000 cm^(-1). Although, the Pt_2(µ-dppm)_2Cl_2 excited state is non-luminescent in fluid solution, it has been shown to undergo thermal electron transfer to tetracyanoethylene and photoinduced electron transfer to methylviologen. These experiments are presented in Chapter 7. Preliminary studies, described in Chapter 8, of non-bridged d^9-d^9 platinum(I) dimers have shown that [Pt_2(CNCH_3)_6]^(2+) serves as a versatile precursor in the synthesis of new d^8-d^8 A-frame complexes.

Neutron slowing down with inelastic scattering

The emphasis in reactor physics research has shifted toward investigations of fast reactors. The effects of high energy neutron processes have thus become fundamental to our understanding, and one of the most important of these processes is nuclear inelastic scattering. In this research we include inelastic scattering as a primary energy transfer mechanism, and study the resultant neutron energy spectrum in an infinite medium. We assume that the moderator material has a high mass number, so that in a laboratory coordinate system the energy loss of an inelastically scattered neutron may be taken as discrete. It is then consistent to treat elastic scattering with an age theory expansion. Mathematically these assumptions lead to balance equations of the differential-difference type.

The steady state problem is explored first by way of Laplace transformation of the energy variable. We then develop another steady state technique, valid for multiple inelastic level excitations, which depends on the level structure satisfying a physically reasonable constraint. In all cases the solutions we generate are compared with results obtained by modeling inelastic scattering with a separable, evaporative kernel.

The time dependent problem presents some new difficulties. By modeling the elastic scattering cross section in a particular way, we generate solutions to this more interesting problem. We conjecture the method of characteristics may be useful in analyzing time dependent problems with general cross sections. These ideas are briefly explored.