Large-eddy simulation of flows past a flapping airfoil using immersed boundary method

The numerical simulation of flows past flapping foils at moderate Reynolds numbers presents two challenges to computational fluid dynamics: turbulent flows and moving boundaries. The direct forcing immersed boundary (IB) method has been developed to simulate laminar flows. However, its performance in simulating turbulent flows and transitional flows with moving boundaries has not been fully evaluated. In the present work, we use the IB method to simulate fully developed turbulent channel flows and transitional flows past a stationary/plunging SD7003 airfoil. To suppress the non-physical force oscillations in the plunging case, we use the smoothed discrete delta function for interpolation in the IB method. The results of the present work demonstrate that the IB method can be used to simulate turbulent flows and transitional flows with moving boundaries.

Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom

The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Bubble Dynamics and Heat Transfer in Microgravity Pool Boiling

Boiling is an extremely complicated and illusive process. Microgravity experiments offer a unique opportunity to study the complex interactions without external forces, such as buoyancy, which can affect the bubble dynamics and the related heat transfer. Furthermore, they can also provide a means to study the actual influence of gravity on the boiling. Two research projects on pool boiling in microgravity have been conducted aboard the Chinese recoverable satellites. Ground-based experiments both in normal gravity and in short-term microgravity in the Drop Tower Beijing and numerical simulations have also been performed. Steady boiling of R113 on thin platinum wires was studied with a temperature-controlled heating method, while quasi-steady boiling of FC-72 on a plane plate was investigated with an exponentially increasing heating voltage. It was found that the bubble dynamics in microgravity has a distinct difference from that in normal gravity, and that the heat transfer characteristic is depended upon the bubble dynamics. Lateral motions of bubbles on the heaters were observed before their departure in microgravity. The surface oscillation of the merged bubbles due to lateral coalescence between adjacent bubbles drove it to detach from the heaters. Slight enhancement of heat transfer on wires is observed in microgravity, while diminution is evident for high heat flux in the plate case.

Dynamics of excited m-dichlorobenzene

Dynamics of excited m-dichlorobenzene is investigated in real time by femtosecond pump-probe method, combined with time-of-flight mass spectrometric detection in a supersonic molecular beam. The yields of the parent ion and daughter ion C6H4CI+ are examined as a function of the delay between the 270 and 810 nm femtosecond laser pulses, respectively. The lifetime of the first singlet excited state S-1 of m-dichlorobenzene is measured. The origin of this daughter ion C6H4CI+ is discussed. The ladder mechanism is proposed to form the fragment ion. In addition, our experimental results exhibit a rapid damped sinusoidal oscillation over intermediate time delays, which is due to quantum beat effects.

Nonadiabatic photodissociation dynamics

The photodissociation dynamics of the triatomic (or pseudo-triatomic) system in the nonadiabatic multiple electronic states is investigated by employing a time-dependent quantum wavepacket method, while the time propagation of the wave packet is carried out using the split-operator scheme. As a numerical example, the photodissociation dynamics of CH,l in three electronic states (1)Q(1)(A'), (1)Q(1)(A"), and (3)Q(0+) is studied and CH3I is treated as a pseudotriatomic model. The absorption spectra and product vibrational state distributions are calculated and compared with previous theoretical work. (C) 2004 Wiley Periodicals, Inc.

Photodissociation dynamics of the methyl radical at 212.5 nm: Effect of parent internal excitation

Photodissociation dynamics of the CH3 radical at 212.5 nm has been investigated using the H atom Rydberg tagging time-of-flight method with a pure CH3 radical source generated by the photolysis of CH3I at 266 nm. Time-of-flight spectra of the H atom products from the photolysis of both cold and hot methyl radicals have been measured at different photolysis polarizations. Experimental results indicate that the photodissociation of the methyl radical in its ground vibrational state at 212.5 nm excitation occurs on a very fast time scale in comparison with its rotational period, indicating the CH3 dissociation at 212.5 nm occurs on the excited 3s Rydberg state surface. Experimental evidence also shows that the photodissociation of the methyl radical in the nu(2)=1 state of the umbrella mode at 212.5 nm excitation is characteristically different from that in the ground vibrational state. (C) 2004 American Institute of Physics.

Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

The semirigid vibrating rotor target model is applied to study the isotope effect in reaction H + CH4-->H-2 + CH3 using time-dependent wave-packet method. The reaction probabilities for producing H-2 and HD product channels are calculated. The energy dependence of the reaction probabilities shows oscillating structures for both reaction channels. At low temperature or collision energies, the H atom abstraction is favored due to tunnelling effect. In partially deuterated CHxDy (x + y = 4), the breaking of the C-H bond is favored over that of the C-D bond in the entire energy range studied. In H + CHD3 reaction at high energies, the HD product dominates simply due to statistical factor. (C) 2003 American Institute of Physics.

Effects of the transition dipole moment function on the dynamics of ozone photodissociation: an exact 3D quantum mechanical study

The effects of the transition dipole moment function (TDMF) on the dynamics Of O-3 photodissociation in the Hartley band have been exploited by means of exact 3D time-dependent wavepacket method using the SW potential energy surface [J. Chem. Phys. 78 (1983) 7191]. The calculations show that the explicit inclusion of the TDMF results in slight uniform reductions for the intensities of recurrence peaks of the autocorrelation function and a slight broadening of the absorption spectrum, in comparison with the result where the TDMF is assumed to be constant. The pattern of recurrence structures of the autocorrelation function is essentially unaffected. (C) 2001 Elsevier Science B.V. All rights reserved.

Natural 13C abundance as a tracer for studies of soil organic matter dynamics

A method for measuring the long- and medium-term turnover of soil organic matter is described. Its principle is based on the variations of 13C natural isotope abundance induced by the repeated cultivations of a plant with a high 13C/12C ratio (C4 photosynthetic pathway) on a soil which has never carried any such plant. The 13C/12C ratio in soil organic matter being about equal to the 13C/12C ratio of plant materials from which it is derived, changing the 13C content of the organic inputs to the soil (by altering vegetation from C3 type into C4 type) is equivalent to a true labelling in situ of the organic matter. Two cases of continuous corn cultivation (Zea mays: δ13C = −12%.) on soils whose initial organic matter average δ13C is −26%. were studied. The quantity of organic carbon originating from corn (that is the quantity which had turned-over since the beginning of continuous cultivation) was estimated using the 13C natural abundance data. After 13 yr, 22% of total organic carbon had turned-over, in the system studied. Particle size fractions coarser than 50μm on the one hand, and finer than 2μm on the other. contained the youngest organic matters. The turnover rate of silt-sized fractions was slower

Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory

Molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters P*, rho*, and T* of isotactic polypropylene (iPP) and poly(ethylene-co-octene) (PEOC), which can be further used in the Sanchez-Lacombe lattice fluid theory (SLLFT) to describe the respective physical properties. The calculated T* is a function of the temperature, which was also found in the literature. To solve this problem, we propose a Boltzmann fitting of the data and obtain T* at the high-temperature limit. With these characteristic parameters, the pressure-volume-temperature (PVT) data of iPP and PEOC are predicted by the SLLFT equation of state. To justify the correctness of our results, we also obtain the PVT data for iPP and PEOC by experiments. Good agreement is found between the two sets of data. By integrating the Euler-Lagrange equation and the Cahn-Hilliard relation, we predict the density profiles and the surface tensions for iPP and PEOC, respectively. Furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between iPP and PEOC. This method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments.

Single molecule dynamics and statistical fluctuations of gene regulatory networks: A repressilator

The authors developed a time dependent method to study the single molecule dynamics of a simple gene regulatory network: a repressilator with three genes mutually repressing each other. They quantitatively characterize the time evolution dynamics of the repressilator. Furthermore, they study purely dynamical issues such as statistical fluctuations and noise evolution. They illustrated some important features of the biological network such as monostability, spirals, and limit cycle oscillation. Explicit time dependent Fano factors which describe noise evolution and show statistical fluctuations out of equilibrium can be significant and far from the Poisson distribution. They explore the phase space and the interrelationships among fluctuations, order, amplitude, and period of oscillations of the repressilators. The authors found that repressilators follow ordered limit cycle orbits and are more likely to appear in the lower fluctuating regions. The amplitude of the repressilators increases as the suppressing of the genes decreases and production of proteins increases. The oscillation period of the repressilators decreases as the suppressing of the genes decreases and production of proteins increases.

LOCAL MAIN-CHAIN DYNAMICS OF PHENOLPHTHALEIN POLYETHERSULFONE

Local main chain dynamics of dissolved phenolphthalein polyethersulfone (PES-C) in solution with chloroform-d(1) were examined through C-13 NMR relaxation measurements. Spin-lattice relaxation times and NOE (nuclear Overhauser effects) factors were measured as a function of temperature. The relaxation data were interpreted in terms of main chain segmental motion by using the damped orientational diffusion model (DAMP) and the conformation jump model (VJGM) derived by Valeur, Jarry, Geny, and Monnerie. The simulation method used is N-SIMPLEX, which gives, in this study, a result of the object function less than 10(-4). Correlation times were obtained for the main chain motion of PES-C with these models and the results indicate that the main chain of PES-C are flexible. The comparison between PES-C and 1,2-polybutadiene is proposed. The distribution of the correlation time for the main chain motion by using VJGM model is discussed. The temperature dependence of correlation times for PES-C indicating the dynamical rigidity of its chains is obtained.

Dynamics of nonlinear error growth and season-dependent predictability of El Nino events in the Zebiak-Cane model

With the intermediate-complexity Zebiak-Cane model, we investigate the 'spring predictability barrier' (SPB) problem for El Nino events by tracing the evolution of conditional nonlinear optimal perturbation (CNOP), where CNOP is superimposed on the El Nino events and acts as the initial error with the biggest negative effect on the El Nino prediction. We show that the evolution of CNOP-type errors has obvious seasonal dependence and yields a significant SPB, with the most severe occurring in predictions made before the boreal spring in the growth phase of El Nino. The CNOP-type errors can be classified into two types: one possessing a sea-surface-temperature anomaly pattern with negative anomalies in the equatorial central-western Pacific, positive anomalies in the equatorial eastern Pacific, and a thermocline depth anomaly pattern with positive anomalies along the Equator, and another with patterns almost opposite to those of the former type. In predictions through the spring in the growth phase of El Nino, the initial error with the worst effect on the prediction tends to be the latter type of CNOP error, whereas in predictions through the spring in the decaying phase, the initial error with the biggest negative effect on the prediction is inclined to be the former type of CNOP error. Although the linear singular vector (LSV)-type errors also have patterns similar to the CNOP-type errors, they cover a more localized area than the CNOP-type errors and cause a much smaller prediction error, yielding a less significant SPB. Random errors in the initial conditions are also superimposed on El Nino events to investigate the SPB. We find that, whenever the predictions start, the random errors neither exhibit an obvious season-dependent evolution nor yield a large prediction error, and thus may not be responsible for the SPB phenomenon for El Nino events. These results suggest that the occurrence of the SPB is closely related to particular initial error patterns. The two kinds of CNOP-type error are most likely to cause a significant SPB. They have opposite signs and, consequently, opposite growth behaviours, a result which may demonstrate two dynamical mechanisms of error growth related to SPB: in one case, the errors grow in a manner similar to El Nino; in the other, the errors develop with a tendency opposite to El Nino. The two types of CNOP error may be most likely to provide the information regarding the 'sensitive area' of El Nino-Southern Oscillation (ENSO) predictions. If these types of initial error exist in realistic ENSO predictions and if a target method or a data assimilation approach can filter them, the ENSO forecast skill may be improved. Copyright (C) 2009 Royal Meteorological Society

Parallel Simulation of Subsonic Fluid Dynamics on a Cluster of Workstations

An effective approach of simulating fluid dynamics on a cluster of non- dedicated workstations is presented. The approach uses local interaction algorithms, small communication capacity, and automatic migration of parallel processes from busy hosts to free hosts. The approach is well- suited for simulating subsonic flow problems which involve both hydrodynamics and acoustic waves; for example, the flow of air inside wind musical instruments. Typical simulations achieve $80\\%$ parallel efficiency (speedup/processors) using 20 HP-Apollo workstations. Detailed measurements of the parallel efficiency of 2D and 3D simulations are presented, and a theoretical model of efficiency is developed which fits closely the measurements. Two numerical methods of fluid dynamics are tested: explicit finite differences, and the lattice Boltzmann method.

Real-time investigation of the photodissociation dynamics of p-chlorotoluene and p-dichlorobenzene

De-excited dynamics of p-chlorotoluene and p-dichlorobenzene have been investigated by the femtosecond pump-probe method in a supersonic molecular beam. The yields of the parent ion and daughter ion are examined as a function of the delay time between the pump and probe laser pulses. The lifetime constants of excited p-chlorotoluene and p-dichlorobenzene are determined. Possible de-excitation mechanisms are suggested that the initially excited S-1 state is predissociative via the repulsive triplet state. The substituent effects of additional chlorine atom and methyl group are discussed. Moreover, for the first time, we observe a novel quantum beat oscillation in p-dichlorobenzene. (c) 2005 Elsevier B.V. All rights reserved.