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We study the spatiotemporal patterns of density fluctuations in 16,24O and 48Ca using nuclear interactions from chiral effective field theory and the time-dependent coupled-cluster method. We find that two-particle–two-hole excitations generate small-amplitude fluctuations that are fast, short-ranged, and of stochastic character.
Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.
Fluid dynamics turbulence experimental methods applications in study of plasma fluctuations, particularly space-time correlation and spectral techniques
Dynamic pressure measurements were taken during flame-tube emissions testing of three second-generation swirl-venturi lean direct injection (SV-LDI) combustor configurations. These measurements show that combustion dynamics were typically small. However, a small number of points showed high combustion dynamics, with peak-to-peak dynamic pressure fluctuations above 0.5 psi. High combustion dynamics occurred at low inlet temperatures in all three SV-LDI configurations, so combustion dynamics were explored further at low temperature conditions. A point with greater than 1.5 psi peak-to-peak dynamic pressure fluctuations was identified at an inlet temperature of 450!F, a pressure of 100 psia, an air pressure drop of 3%, and an overall equivalence ratio of 0.35. This is an off design condition: the temperature and pressure are typical of 7% power conditions, but the equivalence ratio is high. At this condition, the combustion dynamics depended strongly on the fuel staging. Combustion dynamics could be reduced significantly without changing the overall equivalence ratio by shifting the fuel distribution between stages. Shifting the fuel distribution also decreased NOx emissions.
Soil redox conditions exert substantial influence on biogeochemical processes in terrestrial ecosystems. Humid tropical forests are often characterized by fluctuating redox dynamics, yet how redox fluctuations affect patterns in soil versus litter decomposition and associated CO2 fluxes are not well understood in these ecosystems. We used a 13C-labeled litter addition to explicitly follow the decomposition of litter-derived vs. native soil-derived organic matter in response to four different soil redox regimes—static oxic or anoxic, and two oscillating treatments—in soil from the Luquillo Experimental Forest, Puerto Rico. We coupled this incubation experiment with high-resolution mass spectrometry analysis to characterize the preferential decomposition of specific classes of organic molecules. CO2 production from litter and soil organic matter (SOM) showed distinctly different responses to redox manipulation. The cumulative production of SOM-derived CO2 was positively correlated with the length of soil exposure to an oxic headspace (r = 0.89, n = 20), whereas cumulative 13C-litter-derived CO2 production was not linked to oxygen availability. The CO2 production rate from litter was highest under static anoxic conditions in the first half of the incubation period, and later dropped to the lowest among all redox treatments. In the consistently anoxic soils, we observed the depletion of more oxidized water-extractable organic matter (especially amino sugars, carbohydrates, and proteins) over time, suggesting that under anaerobic conditions, microbes preferentially used more oxidized litter-derived compounds during the early stages of decomposition. Results from kinetic modeling showed that more frequent anoxic exposure limited the decomposition of a slow-cycling C pool, but not a fast-cycling pool. Overall, our results demonstrate that substrate source—freshly added litter vs. native organic matter—plays an important role in the redox sensitivity of organic matter decomposition. In soil environments that regularly experience redox fluctuations, anaerobic heterotrophs can be surprisingly effective in degrading fresh plant litter.
A low-noise, high-speed optical detector module is characterized and successfully commissioned for the measurement of high-frequency, low-intensity beam emission on Wendelstein 7-X (W7-X). An ultra-narrow bandpass optical filter is employed to selectively transmit the desired emission line while suppressing broadband plasma background emissions. Carbon density fluctuations are investigated by observing the carbon C-VI emission line (n = 8 → 7, λ ∼ 529 nm), arising from charge exchange (CX) between the neutral beam atoms and the intrinsic carbon population. Here, we present the characterization of the optical detector module and experimental measurements of carbon density fluctuations using available fibers on W7-X. The initial performance of the detector is presented in both active and passive CX measurements of intrinsic carbon density fluctuations. The low frequency dynamics of fluctuation is observed in response to the neutral beam and the pellet injection, demonstrating that the optical detector module is capable of providing a sufficient signal level with an adequate signal-to-noise ratio. In the upcoming OP2.4 campaign, this optical detector module will be adapted for use in a beam emission spectroscopy system by replacing the optical bandpass filter with one centered at 654 nm (90% transmission: 653–655.3 nm), which facilitates two-dimensional measurements of ion gyro-scale turbulence on W7-X.
The mathematical formulation of orbital spacecraft sloshing dynamics for a partially filled cryogenic superfluid liquid helium II in a dewar container actuated by the gravity gradient acceleration associated with slew motion is studied. The Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) spacecraft is chosen as a practical example in this study. Explicit mathematical expressions which manage orbital galaxy gradient acceleration with slew motion which is acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics is based on the non-inertia frame spacecraft bound coordinates and the solution of time-dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. This study discloses the capillary effect of sloshing dynamics governed liquid-vapor interface fluctuations, angular momentum and moment fluctuations of fluid system, and also buble mass center fluctuations driven by the gravity gradient acceleration associated with slew motion which affects the stability of the orbital spacecraft fluid system in a microgravity environment.
The generalized mathematical formulation of sloshing dynamics for partially filled liquid of cryogenic superfluid helium II in dewar containers driven by the gravity gradient and jitter accelerations associated with slew motion for the purpose to perform scientific observation during the normal spacecraft operation are investigated. An example is given with the Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) for slew motion which is responsible for the sloshing dynamics. The jitter accelerations include slew motion, spinning motion, atmospheric drag on the spacecraft, spacecraft attitude motions arising from machinery vibrations, thruster firing, pointing control of spacecraft, crew motion, etc. Explicit mathematical expressions to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics is based on the non-inertia frame spacecraft bound coordinate, and solve time-dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. The explicit mathematical expressions of boundary conditions to cover capillary force effect on the liquid-vapor interface in microgravity environments are also derived. The formulations of fluid moment and angular moment fluctuations in fluid profiles induced by the sloshing dynamics, together with fluid stress and moment fluctuations exerted on the spacecraft dewar containers have also been derived. Examples are also given for cases applicable to the AXAF-S spacecraft sloshing dynamics associated with slew motion.
The dynamical behavior of fluids affected by asymmetric gravity jitter oscillations, in particular the effect of surface tension on rotating fluids in a partially filled dewar tank imposed by time-dependent directions of background gravity have been investigated. Results show that a lower frequency gravity jitter imposed on the time-dependent variations of the direction of background gravity induced a greater amplitude of oscillations and a stronger degree of asymmetry in liquid-vapor interface geometry than that caused by higher-frequency gravity jitter. As viscous force between liquid and solid interface greatly contributes to the damping effect of slosh wave excitation, a rotating dewar with installed baffle provides more areas of liquid-solid interface than a rotating dewar without baffle. Damping by baffle reduces the amplitude of slosh wave excitation, angular momentum, and fluid moment fluctuation and lowers the degree of asymmetry in the liquid-vapor distribution.
The ability of methylammonium lead triiodide (MAPbI 3 ) to achieve photoelectric conversion efficiency that is on par with crystalline silicon has led to a surge of interest in perovskite photovoltaics. However, an in-depth understanding of how the ubiquitous coupling between the fast rovibrational movements of the organic cations and the phonon vibrations of the inorganic framework affects the relaxation and recombination of hot carriers remains largely elusive. Access to such knowledge is critical to guide design and increase efficiency of new classes of perovskite solar cells. In this report, we report a time-domain ab initio investigation of temperature dependent excited state dynamics in MAPbI 3 , with particular emphasis on nuclear anharmonic effects. The observed strong anharmonicity is attributed to softness of the material and unusual dynamical coupling between the organic and inorganic components. At an elevated temperature, the hydrogen bonding between MA and iodines is weakened, enhancing rotation of MA cations, which become more dynamically disordered. As a result, thermal vibrations of the inorganic Pb–I sublattice are suppressed, and the lattice anharmonicity is decreased. Thermal fluctuations of the electronic energy levels are found to follow the trend of anharmonic motions of Pb and I atoms, with holes relaxing faster to the band edges than electrons, due to higher density of the hole states. While elevated temperature accelerates intraband carrier cooling, it slows nonradiative carrier recombination. The latter result is important for performance, since solar cells and other devices heat up during operation. The reported signatures of coupled structural dynamics of the organic cations and inorganic framework unravel the interplay between anomalous structural fluctuations and charge carrier dynamics, which is of particular importance for fundamental understanding of the structure–property relationships in hybrid metal halide perovskites.
The chemical-dynamical model of Walterscheid et al. (1987), which describes wave-driven fluctuations in OH nightglow, was modified to include the effects of both eddy thermal conduction and viscosity, as well as the Coriolis force (with the shallow atmosphere approximation). Using the new model, calculations were performed for the same nominal case as used by Walterscheid et al. but with only wave periods considered. For this case, the Coriolis force was found to be unimportant at any wave period. For wave periods greater than 2 or 3 hours, the inclusion of thermal conduction alone greatly modified the results (in terms of a complex ratio 'eta' which expresses the relationship between the intensity oscillation about the time-averaged intensity and the temperature oscillation about the time-averaged temperature); this effect was reduced with the further inclusion of the eddy viscosity.
A flow diagnostic technique based on the molecular Rayleigh scattering of laser light is used to obtain dynamic density and velocity data in a high speed flow. The technique is based on analyzing the Rayleigh scattered light with a Fabry-Perot interferometer used in the static, imaging mode. An analysis is presented that established a lower bound for measurement uncertainty of about 20 m/sec for individual velocity measurements obtained in a 100 microsecond time interval. Software and hardware interfaces were developed to allow computer control of all aspects of the experiment and data acquisition. The signals from three photomultiplier tubes were simultaneously recorded using photon counting at a 10 kHz sampling rate and 10 second recording periods. Density and velocity data, including distribution functions and power spectra, taken in a Mach 0.8 free jet, are presented.
Molecular dynamics simulations are performed for a finite nonrelativistic system of particles with Lennard-Jones potential. We study the effect of liquid-gas mixed phase on particle number fluctuations in coordinate subspace. A metastable region of the mixed phase, the so-called nucleation region, is analyzed in terms of a noninteracting cluster model. Large fluctuations due to spinodal decomposition are observed. They arise due to the interplay between the size of the acceptance region and that of the liquid phase. These effects are studied with a simple geometric model. The model results for the scaled variance of particle number distribution are compared with those obtained from the direct molecular dynamic simulations.
Due to the chiral anomaly, Weyl semimetals can exhibit a signature topological magnetoelectric response known as an axion term which is determined by the microscopic band structure. In the presence of strong interactions Weyl fermions may form a chiral condensate, with the intrinsic dynamics and fluctuations of the associated condensate phase producing a dynamical contribution to the axion response. Here we show that an imbalance in the density of right- and left-handed electrons drives an instability of the chiral condensate towards finite momentum and leads to strong fluctuations in the axion response. We derive a long-wavelength theory of Lifschitz type governing the dynamics of the Goldstone mode and use this to characterize its associated spatial fluctuations, which manifest as an inhomogeneous anomalous Hall effect. In conclusion, we show that these fluctuations produce signatures in inelastic light-scattering experiments across a broad spectrum of frequencies, and can be used to determine the structure factor for the axionic collective mode.
The dynamics of the L-H transition is not fully understood, with many parameters changing the threshold power to enter H-mode and the self-regulation between zonal flows and turbulence in the plasma edge. This paper is primarily a presentation of experimental results for DIII-D L-H and H-L transitions and speculation on the observations made. Power threshold analysis and measurements of pedestal temperatures for these transitions are presented. A comparison is made between an L-H transition and H-L transition of comparable Psep exhibiting oscillatory behaviour, showing symmetry between forward and backward transition dynamics. This paper shows the first observations of magnetic fluctuations during L-H and H-L transitions on DIII-D, and shows that L-H and H-L transitions have similar magnetic fluctuation dynamics. Information geometry analysis has been performed on measurements of plasma density fluctuations, perpendicular plasma velocity fluctuations, and magnetic field fluctuations to investigate the self-regulation and evolution of these variables during the transitions. Perpendicular flow evolution is shown to dominate the transition dynamics in both directions, but self-regulation behaviour is observed between all three variables. A strong correlation between magnetic fluctuation information rate and density fluctuation information rate for these two shots shows the strong influence of magnetic behaviour on both the L-H and H-L transition, and that these transition dynamics necessarily include electromagnetic effects.
Relative permeability plays an important role in the upscaling of multiphase flow in porous media from the pore scale to the Darcy scale. The entire concept of relative permeability is contingent on the existence of a representative elementary volume (REV). As we move to smaller samples to measure relative permeability, such as with digital core analysis, the concept of a classical REV has become increasingly unlikely when using the conventional approach to defining a representative volume. The “‘conventional”’ understanding of an REV is that a large enough volume must be considered such that spatial variability averages out. In digital rock methods, such as pore-scale simulations based on micro-computed tomography (CT) images, the domain size is typically 2 to 4 mm. This is approximately the length scale of a single-phase flow REV using the classic REV approach. However, the single-phase perspective does not consider the complex dynamics and fluctuations often observed in multiphase flow systems, even at centimeter-scale experiments and/or simulations. A fundamental question is, therefore, whether the domain size commonly used in digital rock simulations can provide a consistent energy budget such that the concept of relative permeability exists. Based on first principles, relative permeability accounts for the rate of energy dissipated in a stationary process. If the dynamics are fluctuating, the energy dissipated can vary but will average out over a long enough timescale. The key to determining the validity of the relative permeability is the timescale of the measurement, not the spatial scale. The conventional REV theory assumes that spatial, temporal, and ensemble averages are equivalent in an ergodic system, but it does not provide a way to test this assumption. We provide a formal way to identify the timescale where the relative permeability accurately captures energy dissipation as a way to validate relative permeability measurements and quantitatively assess their accuracy. This result will be tested for a practical SCAL test, determining how long a flow experiment needs to be run to accurately characterize the rate of energy dissipation by the flow. The outcome will be a best practice guide for the determination of relative permeability from core-scale experiments and/or digital core simulations that ensure the energy budget is fully accounted for in the relative permeability coefficient.
Plutonium-based correlated electron materials host exotic physical phenomena ranging from unconventional heavy-fermion superconductivity to topological Kondo insulating states. Self-irradiation damage can influence many properties of such radioactive materials. Structural disorder effects due to α radiation have been frequently studied using techniques such as transport, thermodynamics, and x-ray diffraction. Here, in this study, we use 239 Pu nuclear magnetic resonance (NMR) to study the long-term influence of self-damage on the lattice and local electronic structures in a single crystal of the candidate topological insulator plutonium tetraboride (PuB 4 ). We first characterize the anisotropy of the 239 Pu resonance and confirm the local axial-site symmetry inferred from previous polycrystalline measurements. Aging effects are then evaluated over the time frame of six years. We find that, though the static 239 Pu NMR spectra show a slight modulation in their shape, their field-rotation pattern reveals no change in 239 Pu local site symmetry over time, suggesting that aging has a surprisingly small impact on the spatial distribution of the static hyperfine field. Further, ligand-site 11 B NMR finds little time-dependent change in the size of electric field gradient around 11 B sites. By contrast, aging has a prominent impact on the 239 Pu NMR relaxation processes and signal intensity. Specifically, aging-induced damage manifests itself as an increase in the spin-lattice relaxation time 𝑇 1 , an increased distribution of 𝑇 1 , and a signal intensity that decreases linearly by 20% per year. An effective spin-spin relaxation time 𝑇 2,eff in the aged sample shortens drastically towards lower temperature, suggesting growth of slow fluctuations of the hyperfine field that are linked to radiation-damage-induced inhomogeneity. Our NMR study sheds light on the interplay of radiation damage and local magnetic interactions in correlated insulators.
The primary aim is to investigate the mechanisms which cause the unsteady wall-pressure fluctuations in shock wave turbulent shear layer interactions. The secondary aim is to find means to reduce the magnitude of the fluctuating pressure loads by controlling the unsteady shock motion. The particular flow proposed for study is the unsteady shock wave interaction formed in the reattachment zone of a separated supersonic flow. Similar flows are encountered in many practical situations, and they are associated with high levels of fluctuating wall pressure. Wall pressure fluctuations were measured in the reattachment region of the supersonic free shear layer. The free shear layer was formed by the separation of a Mach 2.9 turbulent boundary layer from a backward facing step. Reattachment occurred on a 20 deg ramp. By adjusting the position of the ramp, the base pressure was set equal to the freestream pressure, and the free shear layer formed in the absence of a separation shock. An array of flush-mounted, miniature, high-frequency pressure transducers was used to make multichannel measurements of the fluctuating wall pressure in the vicinity of the reattachment region. Contrary to previous observations of this flow, the reattachment region was found to be highly unsteady, and the pressure fluctuations were found to be significant. The overall behavior of the wall pressure loading is similar in scale and magnitude to the unsteadiness of the wall pressure field in compression ramp flows at the same Mach number. Rayleigh scattering was used to visualize the instantaneous shock structure in the streamwise and spanwise direction. Spanwise wrinkles on the order of half the boundary layer thickness were observed.