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NASA NTRS2015

Terrestrial Planet Formation Constrained By Mars and the Structure of the Asteroid Belt

Reproducing the large Earth/Mars mass ratio requires a strong mass depletion in solids within the protoplanetary disc between 1 and 3 au. The Grand Tack model invokes a specific migration history of the giant planets to remove most of the mass initially beyond 1 au and to dynamically excite the asteroid belt. However, one could also invoke a steep density gradient created by inward drift and pile-up of small particles induced by gas drag, as has been proposed to explain the formation of close-in super-Earths. Here we show that the asteroid belt’s orbital excitation provides a crucial constraint against this scenario for the Solar system. We performed a series of simulations of terrestrial planet formation and asteroid belt evolution starting from discs of planetesimals and planetary embryos with various radial density gradients and including Jupiter and Saturn on nearly circular and coplanar orbits. Discs with shallow density gradients reproduce the dynamical excitation of the asteroid belt by gravitational self-stirring but form Mars analogues significantly more massive than the real planet. In contrast, a disc with a surface density gradient proportional to r(exp −5.5) reproduces the Earth/Mars mass ratio but leaves the asteroid belt in a dynamical state that is far colder than the real belt. We conclude that no disc profile can simultaneously explain the structure of the terrestrial planets and asteroid belt. The asteroid belt must have been depleted and dynamically excited by a different mechanism such as, for instance, in the Grand Tack scenario.

Numerical methods↗

DOE OSTI2013

Cache Energy Optimization Techniques For Modern Processors

Modern multicore processors are employing large last-level caches, for example Intel's E7-8800 processor uses 24MB L3 cache. Further, with each CMOS technology generation, leakage energy has been dramatically increasing and hence, leakage energy is expected to become a major source of energy dissipation, especially in last-level caches (LLCs). The conventional schemes of cache energy saving either aim at saving dynamic energy or are based on properties specific to first-level caches, and thus these schemes have limited utility for last-level caches. Further, several other techniques require offline profiling or per-application tuning and hence are not suitable for product systems. In this book, we present novel cache leakage energy saving schemes for single-core and multicore systems; desktop, QoS, real-time and server systems. Also, we present cache energy saving techniques for caches designed with both conventional SRAM devices and emerging non-volatile devices such as STT-RAM (spin-torque transfer RAM). We present software-controlled, hardware-assisted techniques which use dynamic cache reconfiguration to configure the cache to the most energy efficient configuration while keeping the performance loss bounded. To profile and test a large number of potential configurations, we utilize low-overhead, micro-architecture components, which can be easily integrated into modern processor chips. We adopt a system-wide approach to save energy to ensure that cache reconfiguration does not increase energy consumption of other components of the processor. We have compared our techniques with state-of-the-art techniques and have found that our techniques outperform them in terms of energy efficiency and other relevant metrics. The techniques presented in this book have important applications in improving energy-efficiency of higher-end embedded, desktop, QoS, real-time, server processors and multitasking systems. This book is intended to be a valuable guide for both newcomers and veterans in the field of cache power management. It will help graduate students, CAD tool developers and designers in understanding the need of energy efficiency in modern computing systems. Further, it will be useful for researchers in gaining insights into algorithms and techniques for micro-architectural and system-level energy optimization using dynamic cache reconfiguration. We sincerely believe that the ``food for thought'' presented in this book will inspire the readers to develop even better ideas for designing ``green'' processors of tomorrow.

Cache energy saving↗

DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗

DOE OSTI2021

Nonlinear dynamics and transport driven by energetic particle instabilities using a gyro-Landau closure model *

Abstract Energetic particle (EP) destabilized Alfvén eigenmode (AE) instabilities are simulated for a DIII-D experimental case with a pulsed neutral beam using a gyro-Landau moments model which introduces EP phase-mixing effects through closure relations. This provides a computationally efficient reduced model which is applied here in the nonlinear regime over timescales that would be difficult to address with more complete models. The long timescale nonlinear evolution and related collective transport losses are examined including the effects of zonal flow/current generation, nonlinear energy cascades, and EP profile flattening. The model predicts frequencies and mode structures that are consistent with experimental observations. These calculations address issues that have not been considered in previous modelling: the EP critical gradient profile evolution in the presence of zonal flows/currents, and the dynamical nature of the saturated state. A strong level of intermittency is present in the predicted instability-driven transport; this is connected to the zonal flow growth and decay cycles and nonlinear energy transfers. Simulation of intermittent AE-enhanced EP transport will be an important issue for the protection of plasma facing components in the next generation of fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Remote sensing of planetary boundary layer from ground and space: Structure, thermodynamics, and boundary layer clouds

The planetary boundary layer (PBL) is a critical interface between Earth's surface and atmosphere, influencing atmospheric convection, weather patterns, and air quality. Recognized by the 2017 National Academies of Sciences, Engineering, and Medicine Earth Science Decadal Survey as an Incubation Targeted Observable, high-quality and effective observation of the PBL has become a priority. This paper reviews surface-based and satellite remote sensing techniques for characterizing PBL features, including PBL height (PBLH), boundary layer thermodynamics, turbulence, and boundary layer clouds (BLCs). These elements are treated as interconnected aspects of the PBL system, while recognizing that different instruments retrieve different physical manifestations of the PBL. The review summarizes recent advances and limitations in Micro-Pulse Lidar (MPL), Doppler lidar, Raman lidar, Differential Absorption Lidar (DIAL), ceilometers, wind profilers, GNSS Radio Occultation, radar, and hyperspectral sounders. These observations help trace dynamic processes within the PBL and link PBL structure to broader weather and climate processes. The review also highlights persistent observational gaps over oceans, remote land, and polar regions, where continuous surface-based profiling is sparse. By comparing instrument capabilities, practical limitations, and interpretation issues, this review emphasizes the need for integrated remote sensing approaches and careful definition of the retrieved PBL quantities.

Boundary layer clouds↗

DOE OSTI2018

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressure gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Model-free estimation of the effective correlation time for C–H bond reorientation in amphiphilic bilayers: {sup 1}H–{sup 13}C solid-state NMR and MD simulations

Molecular dynamics (MD) simulations give atomically detailed information on structure and dynamics in amphiphilic bilayer systems on timescales up to about 1 μs. The reorientational dynamics of the C–H bonds is conventionally verified by measurements of {sup 13}C or {sup 2}H nuclear magnetic resonance (NMR) longitudinal relaxation rates R{sub 1}, which are more sensitive to motional processes with correlation times close to the inverse Larmor frequency, typically around 1-10 ns on standard NMR instrumentation, and are thus less sensitive to the 10-1000 ns timescale motion that can be observed in the MD simulations. We propose an experimental procedure for atomically resolved model-free estimation of the C–H bond effective reorientational correlation time τ{sub e}, which includes contributions from the entire range of all-atom MD timescales and that can be calculated directly from the MD trajectories. The approach is based on measurements of {sup 13}C R{sub 1} and R{sub 1ρ} relaxation rates, as well as {sup 1}H−{sup 13}C dipolar couplings, and is applicable to anisotropic liquid crystalline lipid or surfactant systems using a conventional solid-state NMR spectrometer and samples with natural isotopic composition. The procedure is demonstrated on a fully hydrated lamellar phase of 1-palmitoyl-2-oleoyl-phosphatidylcholine, yielding values of τ{sub e} from 0.1 ns for the methyl groups in the choline moiety and at the end of the acyl chains to 3 ns for the g{sub 1} methylene group of the glycerol backbone. MD simulations performed with a widely used united-atom force-field reproduce the τ{sub e}-profile of the major part of the acyl chains but underestimate the dynamics of the glycerol backbone and adjacent molecular segments. The measurement of experimental τ{sub e}-profiles can be used to study subtle effects on C–H bond reorientational motions in anisotropic liquid crystals, as well as to validate the C–H bond reorientation dynamics predicted in MD simulations of amphiphilic bilayers such as lipid membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

The broadening of He I lines including ion dynamic corrections, with application to 4471 A

A theory of the broadening of He I lines with forbidden components is developed. The theory takes into account the effects of dynamic ion broadening and is valid at low densities where the forbidden line is reasonably well isolated. Good agreement with experiment and with calculations by Lee (1972) was obtained when the theory was applied at a wavelength of 4471 A. Tables of these data are given and are extended into the line wings beyond the extent of previous tabulations. Reasons for agreement with Lee data are discussed in detail. The density level above which the static ion theory is adequate is defined. A simple numerical profile of allowed lines is also obtained, taking into account dynamic ion effects.

Barnard, A. J.↗

NASA NTRS1997

Development of a Model Based Technique for Gear Diagnostics using the Wigner-Ville method

Imperfections in gear tooth geometry often result from errors in the manufacturing process or excessive material wear during operation. Such faults in the gear tooth geometry can result in large vibrations in the transmission system, and, in some cases, may lead to early failure of the gear transmission system. This report presents the study of the effects of imperfection in gear tooth geometry on the dynamic characteristics of a gear transmission system. The faults in the gear tooth geometry are modeled numerically as the deviation of the tooth profile from its original involute geometry. The changes in gear mesh stiffness due to various profile and pattern variations are evaluated numerically. The resulting changes in the mesh stiffness are incorporated into a computer code to simulate the dynamics of the gear transmission system. A parametric study is performed to examine the sensitivity of gear tooth geometry imperfections on the vibration of a gear transmission system. The parameters variations in this study consist of the magnitude of the imperfection, the pattern of the profile variation, and the total number of teeth affected. Numerical results from the dynamic simulations are examined in both the time and the frequency domains. A joint time-frequency analysis procedure using the Wigner-Ville Distribution is also introduced to identify the location of the damaged tooth from the vibration signature. Numerical simulations of the system dynamics with gear faults were compared to experimental results. An optimal tracker was introduced to quantify the level of damage in the gear mesh system. Conclusions are drawn from the results of this numerical study.

Choy, F.↗

DOE OSTI2018

Analysis of Changes in Thermomechanical Properties and Structure of Polyamide Modified with Fly Ash from Biomass Combustion

Study of performance of polyamide with fly ash addition with different contents of filler was carried out. In this article studies were performed: dynamical mechanical properties, thermal properties and structure research. The profiles of changes in the value of storage modulus E′ and tangent of mechanical loss angle tgδ depend on the temperature and frequency of vibrations. The crystallinity degree was examined using DSC methodology whereas the structure was analysed by means of the optical microscope. The increase in the value of storage modulus versus temperature and vibration frequency for the samples with addition of filler and the increase in the crystallinity degree and polymer matrix with reduced addition of fly ash were observed. A reduction in size of the structural components was also found, particularly for the composites with filler content. Graphical Abstract: .

09 BIOMASS FUELS↗

DOE OSTI2023

Integrated path planning and control through proximal policy optimization for a marine current turbine

This paper presents an integrated path planning and tracking control framework for a marine current turbine (MCT), where the MCT is treated as an energy-harvesting autonomous underwater vehicle (AUV). Considering the ocean (space of action) is continuous, the proposed framework employs two modules to address path planning and path tracking enabled by the proximal policy optimization (PPO) algorithm, which is a policy gradient deep reinforcement learning (RL) method. Further, to enable fully autonomous operation in a stochastic oceanic environment, the proposed path planning seeks a primary objective of maximizing the harvested energy; then, the path tracking module is designed to minimize the tracking error and avoid collisions with static and dynamic obstacles. Using field-collected acoustic Doppler current profiler (ADCP) data, the performance of the proposed framework is evaluated. Comparative studies with baseline algorithms in three different scenarios of path planning, path tracking without an obstacle, and path tracking with collision avoidance verify the effectiveness of our proposed approach.

16 TIDAL AND WAVE POWER↗

DOE OSTI2020

Modelling urban-scale occupant behaviour, mobility, and energy in buildings: A survey

The proliferation of urban sensing, IoT, and big data in cities provides unprecedented opportunities for a deeper understanding of occupant behaviour and energy usage patterns at the urban scale. This enables data-driven building and energy models to capture the urban dynamics, specifically the intrinsic occupant and energy use behavioural profiles that are not usually considered in traditional models. Although there are related reviews, none have investigated urban data for use in modelling occupant behaviour and energy use at multiple scales, from buildings to neighbourhood to city. This survey paper aims to fill this gap by providing a critical summary and analysis of the works reported in the literature. We present the different sources of occupant-centric urban data that are useful for data-driven modelling and categorise the range of applications and recent data-driven modelling techniques for urban behaviour and energy modelling, along with the traditional stochastic and simulation-based approaches. Finally, we present a set of recommendations for future directions in data-driven modelling of occupant behaviour and energy in buildings at the urban scale.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Experimental Insights into the Coupling of Methane Combustion and Steam Reforming in a Catalytic Plate Reactor in Transient Mode

The microstructured reactor concept is very promising technology to develop a compact reformer for distributed hydrogen generation. In this work, a catalytic plate reactor (CPR) is developed and investigated for the coupling of methane combustion (MC) and methane steam reforming (MSR) over Pt/Al 2 O 3 -coated microchannels in cocurrent and counter-current modes in transient experiments during start-up. A three-dimensional (3D) computational fluid dynamics (CFD) simulation shows uniform velocity and pressure distribution profiles in microchannels. For a channel velocity from 5.1 to 57.3 m/s in the combustor, the oxidation of methane is complete and self-sustainable without explosion, blow-off, or extinction; nevertheless, flashbacks are observed in counter-current mode. In the reformer, the maximum methane conversion is 84.9% in cocurrent mode, slightly higher than that of 80.2% in counter-current mode at a residence time of 33 ms, but at the cost of three times higher energy input in the combustor operating at ~1000 °C. Nitric oxide (NO) is not identified in combustion products, but nitrous oxide (N 2 O) is a function of coupling mode and forms significantly in cocurrent mode. Furthermore, this research would be helpful to establish the start-up strategy and environmental impact of compact reformers on a small scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Laser-Induced Thermal Decomposition of Uranium Coordination Compounds with Non-oxidic Ligands to Produce Nitride and Carbide Materials

The production of ceramics from uranium coordination compounds can be achieved through thermal processing if an excess amount of the desired atoms (i.e., C or N), or reactive gaseous products (e.g., methane or nitrogen oxide) is made available to the reactive uranium metal core via decomposition/fragmentation of the surrounding ligand groups. Here, computational thermodynamic approaches were utilized to identify the temperatures necessary to produce uranium metal from some starting compounds—UI 4 (TMEDA) 2 , UCl 4 (TMEDA) 2 , UCl 3 (pyridine) x , and UI 3 (pyridine) 4 . Experimentally, precursors were irradiated by a laser under various gaseous environments (argon, nitrogen, and methane) creating extreme reaction conditions (i.e., fast heating, high temperature profile >2000 °C, and rapid cooling). Despite the fast dynamics associated with laser irradiation, the central uranium atom reacted with the thermal decomposition products of the ligands yielding uranium ceramics. Residual gas analysis identified vaporized products from the laser irradiation, and the final ceramic products were characterized by powder X-ray diffraction. The composition of the uranium precursor as well as the gaseous environment had a direct impact on the production of the final phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Mesoscale Polymer Dissolution Probed by Raman Spectroscopy and Molecular Simulations

The diffusion of various solvents into a polystyrene (PS) matrix was probed experimentally by monitoring the temporal profiles of the Raman spectra and theoretically from molecular dynamics (MD) simulations of the binary system. The simulation results assist in providing a fundamental, molecular level connection between the mixing/dissolution processes and the difference = solvent – PS in the values of the Hildebrand parameter () between the two components of the binary systems: solvents having similar values of with PS (small ) exhibit fast diffusion into the polymer matrix, whereas the diffusion slows down considerably when the ’s are different (large ). To this end, the Hildebrand parameter was identified as a useful descriptor that governs the process of mixing in polymer – solvent binary systems. The experiments also provide insight into further refinements of the models specific to non-Fickian diffusion phenomena that need to be used in the simulations.

Chang, Tsun-Mei↗

DOE OSTI2018

Structure and Evolution of Mesoscale Convective Systems: Sensitivity to Cloud Microphysics in Convection‐Permitting Simulations Over the United States

Abstract Regional climate simulations over the continental United States were conducted for the 2011 warm season using the Weather Research and Forecasting model at convection‐permitting resolution (4 km) with two commonly used microphysics parameterizations (Thompson and Morrison). Sensitivities of the simulated mesoscale convective system (MCS) properties and feedbacks to large‐scale environments are systematically examined against high‐resolution geostationary satellite and 3‐D mosaic radar observations. MCS precipitation including precipitation amount, diurnal cycle, and distribution of hourly precipitation intensity are reasonably captured by the two simulations despite significant differences in their simulated MCS properties. In general, the Thompson simulation produces better agreement with observations for MCS upper level cloud shield and precipitation area, convective feature horizontal and vertical extents, and partitioning between convective and stratiform precipitation. More importantly, Thompson simulates more stratiform rainfall, which agrees better with observations and results in top‐heavier heating profiles from robust MCSs compared to Morrison. A stronger dynamical feedback to the large‐scale environment is therefore seen in Thompson, wherein an enhanced mesoscale vortex behind the MCS strengthens the synoptic‐scale trough and promotes advection of cool and dry air into the rear of the MCS region. The latter prolongs the MCS lifetimes in the Thompson relative to the Morrison simulations. Hence, different treatment of cloud microphysics not only alters MCS convective‐scale dynamics but also has significant impacts on their macrophysical properties such as lifetime and precipitation. As long‐lived MCSs produced 2–3 times the amount of rainfall compared to short‐lived ones, cloud microphysics parameterizations have profound impact in simulating extreme precipitation and the hydrologic cycle.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Structural properties and band offset determination of p-channel mixed As/Sb type-II staggered gap tunnel field-effect transistor structure

The structural properties and band offset determination of p-channel staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterostructure tunnel field-effect transistor (TFET) grown by molecular beam epitaxy (MBE) were investigated. High resolution x-ray diffraction revealed that the active layers are strained with respect to 'virtual substrate.' Dynamic secondary ion mass spectrometry confirmed an abrupt junction profile at the In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterointerface and minimal level of intermixing between As and Sb atoms. The valence band offset of 0.37 {+-} 0.05 eV was extracted from x-ray photoelectron spectroscopy. A staggered band lineup was confirmed at the heterointerface with an effective tunneling barrier height of 0.13 eV. Thus, MBE-grown staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} TFET structures are a promising p-channel option to provide critical guidance for the future design of mixed As/Sb type-II based complementary logic and low power devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Critical decay index at the onset of solar eruptions

Magnetic flux ropes are topological structures consisting of twisted magnetic field lines that globally wrap around an axis. The torus instability model predicts that a magnetic flux rope of major radius R undergoes an eruption when its axis reaches a location where the decay index −d(lnB{sub ex})/d(lnR) of the ambient magnetic field B{sub ex} is larger than a critical value. In the current-wire model, the critical value depends on the thickness and time evolution of the current channel. We use magnetohydrodynamic simulations to investigate whether the critical value of the decay index at the onset of the eruption is affected by the magnetic flux rope’s internal current profile and/or by the particular pre-eruptive photospheric dynamics. The evolution of an asymmetric, bipolar active region is driven by applying different classes of photospheric motions. We find that the critical value of the decay index at the onset of the eruption is not significantly affected by either the pre-erupitve photospheric evolution of the active region or the resulting different magnetic flux ropes. As in the case of the current-wire model, we find that there is a “critical range” [1.3–1.5], rather than a “critical value” for the onset of the torus instability. This range is in good agreement with the predictions of the current-wire model, despite the inclusion of line-tying effects and the occurrence of tether-cutting magnetic reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗