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At least 685 records · Page 38

HJ-aggregates of donor–acceptor–donor oligomers and polymers

A vibronic exciton model is developed to account for the spectral signatures of HJ-aggregates of oligomers and polymers containing donor–acceptor–donor (DAD) repeat units. In (DAD) N π-stacks, J-aggregate-promoting intrachain interactions compete with H-aggregate promoting interchain interactions. The latter includes Coulombic coupling, which arises from “side-by-side” fragment transition dipole moments as well as intermolecular charge transfer (ICT), which is enhanced in geometries with substantial overlap between donors on one chain and acceptors on a neighboring chain. J-behavior is dominant in single (DAD)N chains with enhanced intrachain order as evidenced by an increased red-shift in the low-energy absorption band along with a heightened A 1 /A 2 peak ratio, where A 1 and A 2 are the oscillator strengths of the first two vibronic peaks in the progression sourced by the symmetric quinoidal–aromatic vibration. By contrast, the positive H-promoting interchain Coulomb interactions operative in aggregates cause the vibronic ratio to attenuate, similar to what has been established in H-aggregates of homopolymers such as P3HT. An attenuated A 1 /A 2 ratio can also be caused by H-promoting ICT which occurs when the electron and hole transfer integrals are out-of-phase. In this case, the A 1 peak is red-shifted, in contrast to conventional Kasha H-aggregates. With slight modifications, the ratio formula derived previously for P3HT aggregates is shown to apply to (DAD) N aggregates as well, allowing one to determine the effective free-exciton interchain coupling from the A 1 /A 2 ratio. Applications are made to polymers based on 2T-DPP-2T and 2T-BT-2T repeat units, where the importance of the admixture of the excited acceptor state in the lowest energy band is emphasized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Limiting spectral and angular characteristics of multilayer relief – phase diffraction microstructures

Methods for estimating the parameters of relief – phase diffraction microstructures (local and integral Q-factors) are extended to the case of multilayer double-relief sawtooth microstructures, which makes it possible to select the best combinations of optical materials for multilayer microstructures at a very low computational burden. An approach to the study of multilayer microstructures is proposed, based on the combined use of Q-factors and the method of rigorous analysis of coupled waves, which allows one to estimate the limiting spectral and angular characteristics of multilayer microstructures of various types. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spatiotemporal spread of perturbations in power-law models at low temperatures: Exact results for classical out-of-time-order correlators

Here, we present exact results for the classical version of the out-of-time-order commutator (OTOC) for a family of power-law models consisting of N particles in one dimension and confined by an external harmonic potential. These particles are interacting via power-law interaction of the form ∝ $Σ_{i,j=(i≠j)}^{N}$ |x i -x j | -k for every k>1 where x i is the position of the i th particle. We present numerical results for the OTOC for finite N at low temperatures and short enough times so that the system is well approximated by the linearized dynamics around the many-body ground state. In the large-N limit, we compute the ground-state dispersion relation in the absence of external harmonic potential exactly and use it to arrive at analytical results for OTOC. We find excellent agreement between our analytical results and the numerics. We further obtain analytical results in the limit where only linear and leading nonlinear (in momentum) terms in the dispersion relation are included. The resulting OTOC is in agreement with numerics in the vicinity of the edge of the “light cone.” We find remarkably distinct features in OTOC below and above k=3 in terms of going from non-Airy behavior (1 < k < 3) to an Airy universality class (k>3). We present certain additional rich features for the case k=2 that stem from the underlying integrability of the Calogero-Moser model. We present a field theory approach that also assists in understanding certain aspects of OTOC such as the sound speed. Our findings are a step forward towards a more general understanding of the spatiotemporal spread of perturbations in long-range interacting systems.

1-dimensional systems↗

The Exascale Framework for High Fidelity coupled Simulations (EFFIS): Enabling whole device modeling in fusion science

We present the Exascale Framework for High Fidelity coupled Simulations (EFFIS), a workflow and code coupling framework developed as part of the Whole Device Modeling Application (WDMApp) in the Exascale Computing Project. EFFIS consists of a library, command line utilities, and a collection of run-time daemons. Together, these software products enable users to easily compose and execute workflows that include: strong or weak coupling, in situ (or offline) analysis/visualization/monitoring, command-and-control actions, remote dashboard integration, and more. We describe WDMApp physics coupling cases and computer science requirements that motivate the design of the EFFIS framework. Furthermore, we explain the essential enabling technology that EFFIS leverages: ADIOS for performant data movement, PerfStubs/TAU for performance monitoring, and an advanced COUPLER for transforming coupling data from its native format to the representation needed by another application. Finally, we demonstrate EFFIS using coupled multi-simulation WDMApp workflows and exemplify how the framework supports the project’s needs. We show that EFFIS and its associated services for data movement, visualization, and performance collection does not introduce appreciable overhead to the WDMApp workflow and that the resource-dominant application’s idle time while waiting for data is minimal.

97 MATHEMATICS AND COMPUTING↗

Preliminary Sensitivity Analysis for Sensors Impacts on Building Control Performance

This report describes the preliminary sensitivity analysis for sensor impacts on building control performance through the US Department of Energy’s Oak Ridge National Laboratory’s Flexible Research Platform (FRP-2) building. The rooftop unit system provides cooling and heating to the building. The main heating coil is a gas heating coil. Each zone is served by a variable air volume box with an electricity reheat coil. The rooftop unit and variable air volume box controls adopted the practical control sequences from ASHRAE Guideline 36-2018: High-Performance Sequences of Operation. For sensors, the incipient (time-changing) sensor errors, including bias sensor error and precision sensor error, are the inputs of interest. The outputs are energy consumption and thermal comfort (e.g., the predicted percentage of dissatisfied occupants). The large-scale simulation (3,600 cases) was conducted on a cloud platform by integrating sensor errors and ASHRAE Guideline 36 control sequences into an emulator based on the EnergyPlus simulation program with Python energy management system feature. The surrogate models were developed based on cloud simulation results. The uncertainty analysis showed that the sensor errors substantially affect building energy consumption and thermal comfort. The sensitivity analysis shows a ranking of sensor error impacts for each interested output item (e.g., cooling energy, reheat coil heating energy, predicted percentage of dissatisfied occupants). In FY 2022, sensor locations, types, and costs will be evaluated. The field test in Oak Ridge National Laboratory’s Flexible Research Platform building regarding sensor impacts will also be performed. Finally, a comparative analysis will be conducted based on the field test results and emulator results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Spatial Microsimulation and Activity Allocation in Python: An Update on the Likeness Toolkit

Understanding human security and social equity issues within human systems requires large-scale models of population dynamics that simulate high-fidelity representations of individuals and access to essential activities (work/school, social, errands, health). Likeness is a Python toolkit that provides these capabilities for Oak Ridge National Laboratory's (ORNL) UrbanPop spatial microsimulation project. In step with the initial development phase for Likeness (2021 - 2022), we built out several foundational examples of work/school and health service access. In this paper, we describe expansion and scaling of Likeness capabilities to metropolitan areas in the United States. We then provide an integrated demonstration of our methods based on a case study of Leon County, FL and perform validation exercises on 1) neighborhood demographic composition and 2) visits by demographic cohorts (gender/age) obtained from point of interest (POI) footfall data for essential services (grocery stores). Taking into account lessons learned from our case study, we scope improvements to our model as well as provide a roadmap of the anticipated Likeness development cycle into 2023 - 2024.

Tuccillo, Joe↗

Sensitivity Studies of Premixed Flame Response to Transverse, High Frequency Disturbances

This study analyzes the response of premixed flames to high frequency transverse acoustic disturbances. A significant body of experiment, modeling and simulation efforts has been performed to understand the response of the spatially integrated heat release of premixed flames to low-frequency disturbances. These studies quantified this sensitivity through the Flame Transfer Function (FTF), as the global heat release is the key quantity influencing thermoacoustic stability for acoustically compact flames. Recent efforts have expanded these models to consider high-frequency acoustic disturbances, and the sensitivity of premixed flames through the Rayleigh integral (RI). The full Rayleigh Integral, as opposed to simply the spatially integrated heat release, must be considered in these cases where the flame is not acoustically compact. Prior modeling studies considered several effects - stability of axisymmetric flames centered in a cylindrical combustion chamber and the effect of flame offset from the combustor axis and the effect of mean flame asymmetries in the flame centered in the combustor. These studies showed that the flame's stability was sensitive to all these parameters, as well as to the transverse mode in question. In this paper, we quantify these different parametric sensitivities of premixed flame stability in the presence of high-frequency transverse acoustic modes - specifically sensitivity to flame length and nozzle location within the acoustic mode shape for 2 different transverse modes. The sensitivity of the RI to these control parameters provides an improved understanding of which flame parameters are critical to improve the overall thermoacoustic stability of the system.

Acharya, Vishal S.↗

Energy-dependent and Energy-integrated Two-moment General-relativistic Neutrino Transport Simulations of a Hypermassive Neutron Star

Abstract We compare two-moment-based energy-dependent and three variants of energy-integrated neutrino transport general-relativistic magnetohydrodynamics simulations of a hypermassive neutron star. To study the impacts due to the choice of the neutrino transport schemes, we perform simulations with the same setups and input neutrino microphysics. We show that the main differences between energy-dependent and energy-integrated neutrino transport are found in the disk and ejecta properties, as well as in the neutrino signals. The properties of the disk surrounding the neutron star and the ejecta in energy-dependent transport are very different from the ones obtained using energy-integrated schemes. Specifically, in the energy-dependent case, the disk is more neutron-rich at early times and becomes geometrically thicker at later times. In addition, the ejecta is more massive and, on average, more neutron-rich in the energy-dependent simulations. Moreover, the average neutrino energies and luminosities are about 30% higher. Energy-dependent neutrino transport is necessary if one wants to better model the neutrino signals and matter outflows from neutron star merger remnants via numerical simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Internal hypersonic flow

An approach for studying hypersonic internal flow with the aid of a thin-shock-layer approximation is discussed, giving attention to a comparison of thin-shock-layer results with the data obtained on the basis of the imposition theory or a finite-difference integration of the Euler equations. Relations in the case of strong interaction are considered together with questions of pressure distribution and aspects of the boundary-layer solution.

Lin, T. C.↗

Solid rocket motor internal insulation

Internal insulation in a solid rocket motor is defined as a layer of heat barrier material placed between the internal surface of the case propellant. The primary purpose is to prevent the case from reaching temperatures that endanger its structural integrity. Secondary functions of the insulation are listed and guidelines for avoiding critical problems in the development of internal insulation for rocket motors are presented.

Twichell, S. E.↗

Non-linear propagation in near sonic flows

A nonlinear analysis is developed for sound propagation in a variable-area duct in which the mean flow approaches choking conditions. A quasi-one-dimensional model is used and the nonlinear analysis represents the acoustic disturbance as a sum of interacting harmonics. The numerical procedure is stable for cases of strong interaction and is able to integrate through the throat region without any numerical instability.

Nayfeh, A. H.↗

A function space approach to state and model error estimation for elliptic systems

An approach is advanced for the concurrent estimation of the state and of the model errors of a system described by elliptic equations. The estimates are obtained by a deterministic least-squares approach that seeks to minimize a quadratic functional of the model errors, or equivalently, to find the vector of smallest norm subject to linear constraints in a suitably defined function space. The minimum norm solution can be obtained by solving either a Fredholm integral equation of the second kind for the case with continuously distributed data or a related matrix equation for the problem with discretely located measurements. Solution of either one of these equations is obtained in a batch-processing mode in which all of the data is processed simultaneously or, in certain restricted geometries, in a spatially scanning mode in which the data is processed recursively. After the methods for computation of the optimal estimates are developed, an analysis of the second-order statistics of the estimates and of the corresponding estimation error is conducted. Based on this analysis, explicit expressions for the mean-square estimation error associated with both the state and model error estimates are then developed.

Rodriguez, G.↗

Component-specific modeling

Accomplishments are described for the second year effort of a 3-year program to develop methodology for component specific modeling of aircraft engine hot section components (turbine blades, turbine vanes, and burner liners). These accomplishments include: (1) engine thermodynamic and mission models; (2) geometry model generators; (3) remeshing; (4) specialty 3-D inelastic stuctural analysis; (5) computationally efficient solvers, (6) adaptive solution strategies; (7) engine performance parameters/component response variables decomposition and synthesis; (8) integrated software architecture and development, and (9) validation cases for software developed.

Mcknight, R. L.↗

A function space approach to state and model error estimation for elliptic systems

An approach is advanced for the concurrent estimation of the state and of the model errors of a system described by elliptic equations. The estimates are obtained by a deterministic least-squares approach that seeks to minimize a quadratic functional of the model errors, or equivalently, to find the vector of smallest norm subject to linear constraints in a suitably defined function space. The minimum norm solution can be obtained by solving either a Fredholm integral equation of the second kind for the case with continuously distributed data or a related matrix equation for the problem with discretely located measurements. Solution of either one of these equations is obtained in a batch-processing mode in which all of the data is processed simultaneously or, in certain restricted geometries, in a spatially scanning mode in which the data is processed recursively. After the methods for computation of the optimal esimates are developed, an analysis of the second-order statistics of the estimates and of the corresponding estimation error is conducted. Based on this analysis, explicit expressions for the mean-square estimation error associated with both the state and model error estimates are then developed. While this paper focuses on theoretical developments, applications arising in the area of large structure static shape determination are contained in a closely related paper (Rodriguez and Scheid, 1982).

Rodriguez, G.↗

Software tools for the integration and execution of multidisciplinary analysis programs

The Environment for Application Software Integration and Execution (EASIE) software furnishes a methodology and a set of utility routines for design teams to use in building, maintaining, and applying CAD systems consituted by a large number of diverse, stand-alone analysis codes. EASIE uses a central data base that contains all variables required as inputs to the analysis programs that will make up the integrated system. Attention is given to the illustrative cases of three operational design systems based on EASIE.

Rowell, L. F.↗

Acoustical scattering from finite compliant surfaces bounding a duct

Acoustic radiation effects of a finite compliant surface covering a transverse slot in a two-dimensional parallel walled rigid duct are investigated. Radiation from a harmonic source external to the duct is shown to impinge on the slot, reradiating to the half plane and propagating through the duct. Integral equation techniques are employed to study the cases of an open slot, a membrane cover, and a flexible plate cover. The total power radiated to the half plane external to the duct and to the region internal to the duct is determined, taking into account slot-width and fluid-loading variations and the effect of the surface on the power radiated.

Smith, M. E.↗

Buoyancy-driven instabilities and the nonlinear breakup of a sheared magnetic layer

Motivated by problems concerning the storage and subsequent escape of the solar magnetic field, a study has been made of how a magnetic layer embedded in a convectively stable atmosphere evolves due to axisymmetric instabilities driven by magnetic buoyancy. The initial equilibrium consists of a toroidal field sheared by a weaker poloidal component. The linear stability problem is investigated for both ideal and resistive MHD, and the nonlinear evolution is followed by numerical integration of the equations of motion. In all cases, the instability is greatly affected by the distribution and strength of the poloidal field. In particular, both the horizontal and vertical scales of the motions are controlled by the location of the surface on which the poloidal field vanishes: the resonant surface. In the nonlinear regime, a resonant surface close to the interface between the magnetized and field-free fluid leads to the localization of the instability, so that only a fraction of the magnetic region is disrupted by the motions. By contrast, a deeply seated resonant surface leads to the complete disruption of the layer and to the formation of large, helical magnetic fragments whose identity is preserved for the entire simulation.

Cattaneo, Fausto↗

Influence Of Free-Stream Turbulence On Boundary Layers

Report describes study of influence of nearly isotropic free-stream turbulence on shape factors and skin-friction coefficients of turbulent boundary layers having mild or zero adverse pressure gradients. Results show that under stronger external free-stream turbulence, improved mixing and more effective transmission of momentum from free stream to boundary layer occur when mild adverse gradient of pressure exists, relative to zero-pressure-gradient case with same values of total intensity and integral length scale of turbulence in free stream.

Hoffmann, J. A.↗