Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Dynamical structure in paleoclimate data

Deterministic chaos in dynamical systems offers a new paradigm for understanding irregular fluctuations. The theory of chaotic dynamical systems includes methods that can test whether any given set of time series data, such as paleoclimate proxy data, are consistent with a deterministic interpretation. Paleoclimate data with annual resolution and absolute dating provide multiple channels of concurrent time series; these multiple time series can be treated as potential phase space coordinates to test whether interannual climate variability is deterministic. Dynamical structure tests which take advantage of such multichannel data are proposed and illustrated by application to a simple synthetic model of chaos, and to two paleoclimate proxy data series.

Measurements of triggering and transient growth in a model lean-premixed gas turbine combustor

Instability triggering and transient growth of thermoacoustic oscillations were experimentally investigated in combination with linear/nonlinear flame transfer function (FTF) methodology in a model lean-premixed gas turbine combustor operated with CH 4 and air at atmospheric pressure. A fully premixed flame with 10kW thermal power and an equivalence ratio of 0.60 was chosen for detailed characterization of the nonlinear transient behaviors. Flame transfer functions were experimentally determined by simultaneous measurements of inlet velocity fluctuations and heat release rate oscillations using a constant temperature anemometer and OH */CH * chemiluminescence emissions, respectively. The phase-resolved variation of the local flame structure at a limit cycle was measured by planar laser-induced fluorescence of OH. Simultaneous measurements of inlet velocity, OH */CH * emission, and acoustic pressure were performed to investigate the temporal evolution of the system from a stable to a limit cycle operation. This measurement allows us to describe an unsteady instability triggering event in terms of several distinct stages: (i) initiation of a small perturbation, (ii) exponential amplification, (iii) saturation, (iv) nonlinear evolution of the perturbations towards a new unstable periodic state, (v) quasi-steady low-amplitude periodic oscillation, and (vi) fully-developed high-amplitude limit cycle oscillation. Phase-plane portraits of instantaneous inlet velocity and heat release rate clearly show the presence of two different attractors. Depending on its initial position in phase space at infinitesimally small amplitude, the system evolves towards either a high-amplitude oscillatory state or a low-amplitude oscillatory state. This transient phenomenon was analyzed using frequency- and amplitude-dependent damping mechanisms, and compared to subcritical and supercritical bifurcation theories. The results presented in this paper experimentally demonstrate the hypothesis proposed by Preetham et al. based on analytical and computational solutions of the nonlinear G-equation [J. Propul. Power 24 (2008) 1390-1402]. Good quantitative agreement was obtained between measurements and predictions in terms of the conditions for the onset of triggering and the amplitude of triggered combustion instabilities. © 2011 The Combustion Institute.

Nonequilibrium dynamics of photoexcited electrons in graphene: Collinear scattering, Auger processes, and the impact of screening

We present a combined analytical and numerical study of the early stages (sub-100-fs) of the nonequilibrium dynamics of photoexcited electrons in graphene. We employ the semiclassical Boltzmann equation with a collision integral that includes contributions from electron-electron (e-e) and electron-optical phonon interactions. Taking advantage of circular symmetry and employing the massless Dirac fermion (MDF) Hamiltonian, we are able to perform an essentially analytical study of the e-e contribution to the collision integral. This allows us to take particular care of subtle collinear scattering processes - processes in which incoming and outgoing momenta of the scattering particles lie on the same line - including carrier multiplication (CM) and Auger recombination (AR). These processes have a vanishing phase space for two-dimensional MDF bare bands. However, we argue that electron-lifetime effects, seen in experiments based on angle-resolved photoemission spectroscopy, provide a natural pathway to regularize this pathology, yielding a finite contribution due to CM and AR to the Coulomb collision integral. Finally, we discuss in detail the role of physics beyond the Fermi golden rule by including screening in the matrix element of the Coulomb interaction at the level of the random phase approximation (RPA), focusing in particular on the consequences of various approximations including static RPA screening, which maximizes the impact of CM and AR processes, and dynamical RPA screening, which completely suppresses them. © 2013 American Physical Society.

CFD investigation of turbulent premixed flame response to transverse forcing

Screech is a high frequency oscillation that is usually characterized by instabilities caused by large-scale coherent flow structures in the wake of bluff-body flameholders and shear layers. Such oscillations can lead to changes in flame surface area which can cause the flame to burn unsteadily, but also couple with the acoustic modes and inherent fluid-mechanical instabilities that are present in the system. In this study, the flame response to hydrodynamic oscillations is analyzed in a controlled manner using high-fidelity Computational Fluid Dynamics (CFD) with an unsteady Reynolds-averaged Navier-Stokes approach. The response of a premixed flame with and without transverse velocity forcing is analyzed. When unforced, the flame is shown to exhibit a self-excitation that is attributed to the anti-symmetric shedding of vortices in the wake of the flameholder. The flame is also forced using two different kinds of low-amplitude out-of-phase inlet velocity forcing signals. The first forcing method is harmonic forcing with a single characteristic frequency, while the second forcing method involves a broadband forcing signal with frequencies in the range of 500 - 1000 Hz. For the harmonic forcing method, the flame is perturbed only lightly about its mean position and exhibits a limit cycle oscillation that is characteristic of the forcing frequency. For the broadband forcing method, larger changes in the flame surface area and detachment of the flame sheet can be seen. Transition to a complicated trajectory in the phase space is observed. When analyzed systematically with system identification methods, the CFD results, expressed in the form of the Flame Transfer Function (FTF) are capable of elucidating the flame response to the imposed perturbation. The FTF also serves to identify, both spatially and temporally, regions where the flame responds linearly and nonlinearly. Locking-in between the flame's natural self-excited frequency and the subharmonic frequencies of the broadband forcing signal is found to alter the dynamical behaviour of the flame. Copyright © 2013 by ASME.

Band gap renormalization and carrier localization effects in InGaN/GaN quantum-wells light emitting diodes with Si doped barriers

The optical properties of two kinds of InGaN/GaN quantum-wells light emitting diodes, one of which was doped with Si in barriers while the other was not, are comparatively investigated using time-integrated photoluminescence and time-resolved photoluminescence techniques. The results clearly demonstrate the coexistence of the band gap renormalization and phase-space filling effect in the structures with Si doped barriers. It is surprisingly found that photogenerated carriers in the intentionally undoped structures decay nonexponentially, whereas carriers in the Si doped ones exhibit a well exponential time evolution. A new model developed by O. Rubel, S. D. Baranovskii, K. Hantke, J. D. Heber, J. Koch, P. Thomas, J. M. Marshall, W. Stolz, and W. H. Ruhle [J. Optoelectron. Adv. Mater. 7, 115 (2005)] was used to simulate the decay curves of the photogenerated carriers in both structures, which enables us to determine the localization length of the photogenerated carriers in the structures. It is found that the Si doping in the barriers not only leads to remarkable many-body effects but also significantly affects the carrier recombination dynamics in InGaN/GaN layered heterostructures. (c) 2006 American Institute of Physics.

Phonon-limited mobility in two-dimensional semiconductors with spin-orbit coupling

The authors demonstrate that the Rashba spin-orbit interaction in low-dimensional semiconductors can enhance or reduce the electron-phonon scattering rate by as much as 25%. The underlying mechanism is that the electron-phonon scattering phase space for the upper (lower) Rashba band is significantly enhanced (suppressed) by the spin-orbit interaction. While the scattering time decreases for the upper level, the mobility of the level increases due to an additional term in the electron velocity. (C) 2007 American Institute of Physics.

Period-doubling bifurcations of the thermocapillary convection in a floating half zone

This study experimentally explored the fine structures of the successive period-doubling bifurcations of the time-dependent thermocapillary convection in a floating half zone of 10 cSt silicone oil with the diameter d (0)=3.00 mm and the aspect ratio A=l/d (0)=0.72 in terrestrial conditions. The onset of time-dependent thermocapillary convection predominated in this experimental configuration and its subsequent evolution were experimentally detected through the local temperature measurements. The experimental results revealed a sequence of period-doubling bifurcations of the time-dependent thermocapillary convection, similar in some way to one of the routes to chaos for buoyant natural convection. The critical frequencies and the corresponding fractal frequencies were extracted through the real-time analysis of the frequency spectra by Fast-Fourier-Transformation (FFT). The projections of the trajectory onto the reconstructed phase-space were also provided. Furthermore, the experimentally predicted Feigenbaum constants were quite close to the theoretical asymptotic value of 4.669 [Feigenbaum M J. Phys Lett A, 1979, 74: 375-378].

Experimental study of two-proton correlated emission from S-29 excited states

An experiment of a S-29 beam bombarding a Au-197 target at an energy of 49.2 MeV/u has been performed to study the two-proton correlated emission from S-29 excited states. Complete-kinematics measurements were carried out in the experiment. The relative momentum, opening angle, and relative energy of two protons, as well as the invariant mass of the final system, were deduced by relativistic-kinematics reconstruction. The Si-27-p-p coincident events were picked out under strict conditions and the phenomenon of p-p correlations was observed among these events. The mechanisms of two-proton emission were analyzed in a simple schematic model, in which the extreme decay modes like He-2 cluster emission, three-body phase-space decay, and two-body sequential emission were taken into account. Associated with the Monte Carlo simulations, the present results show that two protons emitted from the excited states between 9.6 MeV and 10.4 MeV exhibit the features of He-2 cluster decay with a branching ratio of 29(-11)(+10)%.

Triton-He-3 relative and differential flows as probes of the nuclear symmetry energy at supra-saturation densities

Using a transport model coupled with a phase-space coalescence afterburner, we study the triton-He-3 (t-He-3) ratio with both relative and differential transverse flows in semicentral Sn-132 + Sn-124 reactions at a beam energy of 400 MeV/nucleon. The neutron-proton ratios with relative and differential flows are also discussed as a reference. We find that similar to the neutron-proton pairs, the t-He-3 pairs also carry interesting information regarding the density dependence of the nuclear symmetry energy. Moreover, the nuclear symmetry energy affects more strongly the t-He-3 relative and differential flows than the pi(-)/pi(+) ratio in the same reaction. The t-He-3 relative flow can be used as a particularly powerful probe of the high-density behavior of the nuclear symmetry energy.

BRST quantization and canonical Ward identity of the supersymmetric electromagnetic interaction system

According to the method of path integral quantization for the canonical constrained system in Becchi-Rouet-Stora-Tyutin scheme, the supersymmetric electromagnetic interaction system was quantized. Both the Hamiltonian of the supersymmetric electromagnetic interaction system in phase space and the quantization procedure were simplified. The BRST generator was constructed, and the BRST transformations of supersymmetric fields were gotten; the effective action was calculated, and the generating functional for the Green function was achieved; also, the gauge generator was constructed, and the gauge transformation of the system was obtained. Finally, the Ward-Takahashi identities based on the canonical Noether theorem were calculated, and two relations between proper vertices and propagators were obtained.

Investigation of two-proton emission from excited states of the odd-Z nucleus P-28 by complete-kinematics measurements

An experiment to study exotic two-proton emission from excited levels of the odd-Z nucleus P-28 was performed at the National Laboratory of Heavy Ion Research-Radioactive Ion Beam Line (HIRFL-RIBLL) facility. The projectile P-28 at the energy of 46.5 MeV/u was bombarding a Au-197 target to populate the excited states via Coulomb excitation. Complete-kinematics measurements were realized by the array of silicon strip detectors and the CsI + PIN telescope. Two-proton events were selected and the relativistic-kinematics reconstruction was carried out. The spectrum of relative momentum and opening angle between two protons was deduced from Monte Carlo simulations. Experimental results show that two-proton emission from P-28 excited states less than 17.0 MeV is mainly two-body sequential emission or three-body simultaneous decay in phase space. The present simulations cannot distinguish these two decay modes. No obvious diproton emission was found.

TRITON-(HE)-H-3 RELATIVE AND DIFFERENTIAL FLOWS AND THE HIGH DENSITY BEHAVIOR OF NUCLEAR SYMMETRY ENERGY

Using a transport model coupled with a phase-space coalescence after-burner we study the triton-He-3 relative and differential transverse flows in semi-central Sn-132 + Sn-124 reactions at a beam energy of 400 MeV/nucleon. We find that the triton-He-3 pairs carry interesting information about the density dependence of the nuclear symmetry energy. The t-He-3 relative flow can be used as a particularly powerful probe of the high-density behavior of the nuclear symmetry energy.

Coherent classical-path description of deep tunneling

A central challenge to the semiclassical description of quantum mechanics is the quantum phenomenon of "deep" tunneling. Here we show that real time classical trajectories suffice to account correctly even for deep quantum tunneling, using a recently formulated semiclassical initial value representation series of the quantum propagator and a prefactor free semiclassical propagator. Deep quantum tunneling is effected through what we term as coherent classical paths which are composed of one or more classical trajectories that lead from reactant to product but are discontinuous along the way. The end and initial phase space points of consecutive classical trajectories contributing to the coherent path are close to each other in the sense that the distance between them is weighted by a coherent state overlap matrix element. Results are presented for thermal and energy dependent tunneling through a symmetric Eckart barrier.

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.