SEARCH · Engineering Papers

Results for “thermal dynamics”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 919 records · Page 51

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Mana and thermalization: Probing the feasibility of near-Clifford Hamiltonian simulation

Quantum hydrodynamics is the emergent classical dynamics governing transport of conserved quantities in generic strongly interacting quantum systems. Here, recent matrix product operator methods [1,2] have made simulations of quantum hydrodynamics in 1+1D tractable, but they do not naturally generalize to 2+1D or higher, and they offer limited guidance as to the difficulty of simulations on quantum computers. Near-Clifford simulation algorithms are not limited to one dimension, and future error-corrected quantum computers will likely be bottlenecked by non-Clifford operations. We therefore investigate the non-Clifford resource requirements for simulation of quantum hydrodynamics using mana, a resource theory of non-Clifford operations. For infinite-temperature starting states, we find that the mana of subsystems quickly approaches zero, while for starting states with energy above some threshold the mana approaches a nonzero value. Surprisingly, in each case the finite-time mana is governed by the subsystem entropy, not the thermal state mana; we argue that this is because mana is a sensitive diagnostic of finite-time deviations from canonical typicality.

1-dimensional spin chains↗

DOE OSTI2019

Magnetization dynamics of weakly interacting sub-100 nm square artificial spin ices

Artificial Spin Ice (ASI), consisting of a two dimensional array of nanoscale magnetic elements, provides a fascinating opportunity to observe the physics of out-of-equilibrium systems. Initial studies concentrated on the static, frozen state, whilst more recent studies have accessed the out-of-equilibrium dynamic, fluctuating state. This opens up exciting possibilities such as the observation of systems exploring their energy landscape through monopole quasiparticle creation, potentially leading to ASI magnetricity, and to directly observe unconventional phase transitions. In this work we have measured and analysed the magnetic relaxation of thermally active ASI systems by means of SQUID magnetometry. We have investigated the effect of the interaction strength on the magnetization dynamics at different temperatures in the range where the nanomagnets are thermally active. We have observed that they follow an Arrhenius-type Néel-Brown behaviour. An unexpected negative correlation of the average blocking temperature with the interaction strength is also observed, which is supported by Monte Carlo simulations. The magnetization relaxation measurements show faster relaxation for more strongly coupled nanoelements with similar dimensions. The analysis of the stretching exponents obtained from the measurements suggest 1-D chain-like magnetization dynamics. This indicates that the nature of the interactions between nanoelements lowers the dimensionality of the ASI from 2-D to 1-D. Finally, we present a way to quantify the effective interaction energy of a square ASI system, and compare it to the interaction energy computed with micromagnetic simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Enhanced radiative and thermal properties from surface encapsulation of InAs nanowires

In this work, photoluminescence (PL), quantum efficiency and carrier dynamics are investigated in indium arsenide (InAs) nanowires (NWs) with various surface treatments, including a molecular beam epitaxy (MBE)-grown semiconductor shell passivation, sulfur-passivation, alumina (Al 2 O 3 ) coating by atomic layer deposition (ALD) and polydimethylsiloxane (PDMS) spin-coating. The ALD-dielectric layer-coated InAs core-shell NWs show a maximum 13-fold increase in PL intensity. In contrast to the previous reports, this enhancement is found to be due to increased radiative rate from an enhanced Purcell factor, better thermal conductance and higher carrier injection within the NWs instead of improved surface quality. Numeric simulations confirm the experimentally observed increased radiative rate. Further improvements are suggested with even thicker capped InAs NWs. Carrier lifetime in surface-treated NWs is extended and shows long-term stability, critical for practical devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Demonstrate FARM supervisory capabilities for a thermal energy storage problem for the DETAIL facility: IES Simulation Ecosystem Control System Development

The goal of the power dispatch problem for an Integrated Energy System (IES) is to adjust the power output and the heat flow of each component to maximize the profitability of the whole unit. Facilities that can integrate real-time digital signals, mock nuclear power, thermal energy storage and industrial heat use via high-temperature electrolysis were constructed at INL to support the research activities. The Dynamic Energy Technology and Integration Laboratory (DETAIL) houses the Microreactor Agile Non-nuclear Experimental Test Bed (MAGNET) and the Thermal Energy Distribution System (TEDS). In this report, the hierarchical control system architecture proposed in June 2023 milestone for the flexible operation of DETAIL facility is finalized and demonstrated. A brief description of the components and the corresponding Dymola models from the HYRBID repository is first provided. Then, the current control strategy is presented. In particular, the approach for generating the set-point trajectories to be fed to the PI controllers is analyzed, and its limits were identified. To preserve safe operation over both long-time and real-time horizons, the integration of a Supervisory Control layer embedding a modified version of FARM (Feasible Actuator Range Modifier) module is proposed. FARM is a component of the RAVEN-based FORCE framework designed to support HERON module at optimizing the operation of IES units. The proposed control system for DETAIL foresees FARM to be applied twice, i.e., the original version (“FARM-Validator”) aiding the solution of the power dispatch problem, and a modified version (“FARM-Supervisory”) coordinating the PID controllers. Despite the kernel of the two modules is the same, their tasks are quite different. The former intervenes at the beginning of each hour to prevent constraint violations over long time periods, the latter addresses real-time control tasks and monitors the response of constrained variables at a much finer time resolution. A tentative procedure for training the embedded Digital Twins with the experimental data is also proposed. Finally, the capabilities of the designed architecture and the impact of the added Supervisory Control layer are demonstrated by simulating a representative power dispatch scenario.

25 ENERGY STORAGE↗

DOE OSTI2021

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Nuclear quantum effects (NQEs) are known to impact a number of features associated with chemical reactivity and physicochemical properties, particularly for light atoms and at low temperatures. In the imaginary time path integral formalism, each atom is mapped onto a “ring polymer” whose spread is related to the quantum mechanical uncertainty in the particle’s position, i.e., its thermal wavelength. A number of metrics have previously been used to investigate and characterize this spread and explain effects arising from quantum delocalization, zero-point energy, and tunneling. Many of these shape metrics consider just the instantaneous structure of the ring polymers. However, given the significant interest in methods such as centroid molecular dynamics and ring polymer molecular dynamics that link the molecular dynamics of these ring polymers to real time properties, there exists significant opportunity to exploit metrics that also allow for the study of the fluctuations of the atom delocalization in time. Here we consider the ring polymer delocalization from the perspective of computational topology, specifically persistent homology, which describes the 3-dimensional arrangement of point cloud data, (i.e. atomic positions). We employ the Betti sequence probability distribution to define the ensemble of shapes adopted by the ring polymer. The Wasserstein distances of Betti sequences adjacent in time are used to characterize fluctuations in shape, where the Fourier transform and associated principal components provides added information differentiating atoms with different NQEs based on their dynamic properties. We demonstrate this methodology on two representative systems, a glassy system consisting of two atom types with dramatically different de Broglie thermal wavelengths, and ab initio molecular dynamics simulation of an aqueous 4 M HCl solution where the H-atoms are differentiated based on their participation in proton transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

DART-PFLOTRAN: An ensemble-based data assimilation system for estimating subsurface flow and transport model parameters

Ensemble-based Data Assimilation (EDA), based on the Monte Carlo approach, has been effectively applied to estimate model parameters through inverse modeling in subsurface flow and transport problems. However, implementation of EDA approach involves a complicated workflow that include setting up and executing ensemble forward model simulations, processing observations and model simulation results for parameter updates, and repeat for sequential or iterative EDA. To facilitate the management of such workflow and lower the barriers for adopting EDA-based parameter estimation in subsurface science, we develop a generic software frame-work linking the Data Assimilation Research Testbed (DART) with a massively parallel subsurface FLOw and TRANsport code PFLOTRAN. The new DART-PFLOTRAN leverages both the core data assimilation engines in DART and the computational power afforded by PFLOTRAN. In addition to the standard smoother and filtering options, DART-PFLOTRAN enables an iterative EDA workflow based on the Ensemble Smoother for Multiple Data Assimilation method (ES-MDA) to improve estimation accuracy for nonlinear forward problems. Here, we verify the implementation of ES-MDA in DART-PFLOTRAN using two synthetic cases designed to estimate static permeability and dynamic exchange fluxes across the riverbed, respectively, from continuous temperature measurements made across a depth profile. One-dimensional hydro-thermal simulations are performed in both cases to relate temperature responses with the parameters of interest. In the case of estimating dynamic parameters, we demonstrate the flexibility of DART-PFLOTRAN in automating sequential ES-MDA workflow, which will significantly reduce the time researchers spend on managing complex workflows in similar applications. Both studies yield accurate estimations of the parameters compared to their synthetic truth, while ES-MDA leads to more accurate estimation when a high level of nonlinearity exist between observed responses and unknown parameters. With a code base in Python and Fortran, DART-PFLOTRAN paves the way for applications in large-scale subsurface inverse modeling by automating the complex workflow of sequential ES-MDA that can be executed on various computing platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Thermal acclimation of plant photosynthesis and autotrophic respiration in a northern peatland

Peatlands contain one-third of global soil carbon (C), but the responses of peatland ecosystems to long-term warming are not well understood. Here, we pursue an emergent understanding of warming effects on ecosystem C fluxes at peatlands by constraining a process-oriented model, the terrestrial ECOsystem model, with observational data from a long-term warming experiment at the Spruce and Peatland Responses Under Changing Environments site. Model-based assessments show that ecosystem-level photosynthesis and autotrophic respiration exhibited significant thermal acclimation, with temperature sensitivities being linearly decreased with warming. Using the thermal-acclimated parameter values, simulated gross primary production, net primary production, and plant autotrophic respiration (R a ), were all lower than those simulated with non-thermal acclimated parameter values. In contrast, ecosystem respiration simulated with thermal acclimated parameter values was higher than that simulated with non-thermal acclimated parameter values. Net ecosystem CO 2 exchange was much higher after constraining model parameters with observational data from the warming treatments, releasing C at a rate of 28.3 g C m -2 yr -1 °C -1 . Our data-model integration study suggests that peatlands are likely to release more C than previously estimated. Earth system models may overestimate C uptake by peatlands under warming if physiological thermal acclimation of plants is not incorporated. Thus, it is critical to consider the long-term physiological thermal acclimation of plants in the models to better predict global C dynamics under future climate and their feedback to climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Relation Between the Defect Interactions and the Serration Dynamics in a Zr-Based Bulk Metallic Glass

For this study, the effects of thermal annealing and compressive strain rate on the complexity of the serration behavior in a Zr-based bulk metallic glass (BMG) was investigated. Here, as-cast and thermally-annealed (300 °C, 1 week) Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 BMG underwent room-temperature compression tests in the unconstrained condition at strain rates of 2 × 10 -5 s -1 and 2 × 10 -4 s -1 . The complexity of the serrated flow was determined, using the refined composite multiscale entropy technique. Nanoindentation testing and X-ray diffraction characterization were performed to assess the changes in the microstructure and mechanical properties of the BMG that occurred during annealing. The results indicated that the BMG did not crystallize during annealing in the prescribed heating condition. Nanoindentation tests revealed that annealing led to a significant increase in the depth-dependent nanoindentation hardness and Young’s modulus, which were attributed to the structural relaxation in the glass. Furthermore, both annealing and an increased strain rate resulted in a marked enhancement in the complexity of the serrated flow during compression. It was concluded that the increase in the sample entropy with increasing strain rate is related to an increase in the number of defect interactions during the serrated flow.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr 3

Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought to impact their optical and thermal properties, yet detailed structural and temporal correlations of their atomic motions remain poorly understood. Here, these correlations are resolved in CsPbBr 3 crystals using momentum-resolved neutron and X-ray scattering measurements as a function of temperature, complemented with first-principles simulations. We uncover a striking network of diffuse scattering rods, arising from the liquid-like damping of low-energy Br-dominated phonons, reproduced in our simulations of the anharmonic phonon self-energy. Here, these overdamped modes cover a continuum of wave vectors along the edges of the cubic Brillouin zone, corresponding to two-dimensional sheets of correlated rotations in real space, and could represent precursors to proposed two-dimensional polarons. Further, these motions directly impact the electronic gap edge states, linking soft anharmonic lattice dynamics and optoelectronic properties. These results provide insights into the highly unusual atomic dynamics of halide perovskites, relevant to further optimization of their optical and thermal properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Direct Observation of Tungsten Oxidation Studied by In Situ Environmental TEM

In this study, in situ environmental transmission electron microscopy (ETEM) was applied, for the first time, to investigate the thermal oxidation of a pristine and a self-ion irradiated polycrystalline tungsten, using a MEMS-based gas cell at 500 oC to 900 oC in a 1 bar 2%O2/N2 gas mixture. By tracking the dynamic evolution of the tungsten oxide scale as it initiates, grows, and sublimates during a consecutive thermal oxidation experiment, we observed two distinctive tungsten oxide microstructure – one nanocrystalline o-WO3 scale grown on W{27-1 } and W{1-1 8} and another o-WO3 scale exhibits a novel highly textured nanostructure. While the two oxide microstructures shared a similar thickness of ~200 nm after 40-minute early-stage oxidation, the nanocrystalline scale on the W{27-1 } grew much more rapidly at 800 oC than the highly textured oxide at a higher temperature of 900 oC. This suggests both the microstructure of these tungsten oxide scales as well as their oxidation kinetics are highly sensitive to the tungsten surface orientation, and such correlations also change dynamically in the course of oxidation. We also discuss the tungsten oxidation mechanism, the effects of the TEM foil thickness, and the focused ion beam (FIB) Ga+ damage on in situ ETEM oxidation.

In situ ETEM, Tungsten, Thermal oxidation, Orienta↗

DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗

DOE OSTI2020

Thermal properties of BaCu 2 SnQ 4 (Q = S, Se) quaternary chalcogenides

Quaternary chalcogenides form in different structure types and compositions and are of scientific interest, while their diversity of physical properties exemplifies why they continue to be investigated for potential technological applications. Here, we investigate the thermal properties of BaCu 2 SnQ 4 with trigonal (Q = S) and orthorhombic (Q = Se) crystal structures. BaCu 2 SnS 2 Se 2 was also synthesized and characterized in order to investigate the effect of alloying on the thermal properties of these quaternary chalcogenides. The low thermal conductivity these materials possess originates from complex phonon spectra and local dynamics of distorted CuQ 4 tetrahedra. Our results and analyses are presented in light of the ongoing fundamental interest in these materials as well as their continued interest for energy-related and opto-electronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Fuel Property Effects on Knock Propensity and Thermal Efficiency in a Direct-Injection Spark-Ignition Engine

Engine knock remains one of the major barriers to further improvement in thermal efficiency of Direct-Injection Spark-Ignition (DISI) engines. While Research Octane Number and Motor Octane Number are often used as standard rating methods for knock resistance of fuels, the impacts of other fuel properties on knock propensity in modern engines such as heat of vaporization (HoV) and laminar flame speed (LFS) require better understanding in order to co-optimize fuels and engine designs to achieve higher thermal efficiency and lower CO2 emission. In the present study, computational fluid dynamics (CFD) is used to model a boosted DISI engine with a focus on knock prediction and fuel property effects. A level-set G-equation model is employed to capture turbulent premixed combustion, and is coupled with a transported Livengood-Wu (L-W) integral approach to predict autoignition in the unburnt region. A criterion associated with the L-W integral is developed to accurately predict knock onset and knock-limited spark-advance. This model is then applied to a sensitivity analysis of HoV and LFS on knock tendency and thermal efficiency. The pressure-temperature trajectory framework is applied and extended to study the fuel effects on auto-ignition process in the engine. An existing efficiency-based merit function, which is derived from experiments for boosted SI engines, is evaluated and improved based on the current CFD results.

DISI↗

DOE OSTI2026

Providing Thermal Stability for an Exascale Supercomputer: A Case Study of Frontier's Cooling System

High performance computing (HPC) systems frequently produce large dynamic power swings, even under typical operating conditions, that can present a significant challenge for their direct-liquid cooling systems. Further, the primary cooling loops that must remove this waste heat have response times measured in minutes while the underlying HPC component thermal stress is measured in seconds. The per-socket power demand for both compute processing units (CPUs) and graphic processing units ( GPUs) continues to increase with each successive generation while case temperatures are declining. New HPC systems are expected to exacerbate the challenge of these dynamic power swings and the impact on effective and timely cooling systems. This paper describes the cooling and controls system for Oak Ridge National Laboratory’s Frontier Supercomputer, the first sustained exascale system, as a case study for this situation. The cooling and control system for Frontier demonstrates specific success, but with a number of trade-offs and decisions that suggest further design and operating optimizations for the community at large to consider.

42 ENGINEERING↗

DOE OSTI2020

Thermal Analysis Evaluations Using the Dry Cask Simulator

Different thermal analysis models were developed to simulate the dry cask simulator (DCS). The DCS is an experiment designed to simulate dry storage of a single boiling water reactor fuel assembly under a variety of heat loads and internal pressures. The DCS was set up and tested in both a vertical and horizontal configuration to determine cladding temperatures in vertical and horizontal dry cask storage systems. The models included a detailed STAR-CCM+ model with the fuel assembly geometry explicitly modeled, a porous STAR-CCM+ model with the fuel assembly geometry modeled as porous media region with calculated effective properties, and a COBRA-SFS model. COBRA-SFS is a thermal-hydraulic code developed for steady-state and transient analysis of multi assembly spent-fuel storage and transportation systems. STAR-CCM+ is a commercial computation fluid dynamics (CFD) code. Both a detailed and porous STARCCM+ model were developed to look at the effective thermal conductivity (keff) approach to modeling a fuel assembly. A keff fuel model is typically model in CFD thermal analyses due to its significantly lower computational costs. The models were run for a combination of low and high canister pressures (100 kPa and 800 kPa) and low and high internal heat loads (0.5 kW and 5 kW). Results from all three models were compared against experimental data taken from the DCS for the peak cladding temperature (PCT) and inlet air mass flow.

Suffield, Sarah R.↗

DOE OSTI2020

Atomistic insights into the synergistic effects of tensile strain and hydroxyl group on increasing the thermal conductivity of monohydric alcohols as latent heat storage materials

The low thermal conductivity of linear monohydric alcohols significantly limits their performance when used as latent heat storage materials. It was found that imposing certain mechanical strains on nanomaterials with highly ordered structures can lead to appreciable thermal conductivity enhancement. To explore the potential of enhancing the intrinsic thermal conductivity of monohydric alcohols, a simplified ideal crystal model was employed for molecular arrangement in this work. The variation of atomistic heat transfer as a function of tensile strains was exploited by non-equilibrium molecular dynamics simulations. Furthermore, the influence of stretching on the vibration density of states and the corresponding molecular morphology were revealed. The results suggested that the thermal conductivity of monohydric alcohols with such simplified ideal crystalline structures can increase by about 170 % at the strain of 0.1. The distance between neighboring interfaces was found to determine the energy of inter-molecular interactions at the crystal grain boundaries. The hydrogen bonds energy has not reached the critical value when increasing tensile strains from 0 to 0.1. In contrast, the strongest van der Walls interactions for alkanes were obtained at the strain of 0.06 where the interfacial distances of alkanes have achieved their equilibrium distances. In addition, the interfacial heat transfer coefficient of ideal crystal monohydric alcohols at hydroxyl interfaces was found to be threefold than that between methyl interfaces, in consistent with the strength of inter-molecular interactions between functional groups at the interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Hybridized Discontinuous Galerkin Methods for Computational Fluid Dynamics

Hybridizable Discontinuous Galerkin (HDG) methods hold promise for any applications with significant advection character, including thermal hydraulics in light water reactors and advanced reactor concepts and fluid models of plasmas in magnetic confinement fusion. Its features include natural upwinding, local element conservation, and extensibility to arbitrarily high order accuracy. In the last fiscal year we have implemented HDG in the Multiphysics Object-Oriented Simulation Environment (MOOSE). We developed a first-of-its-kind automatic static condensation system in MOOSE’s underlying finite element library libMesh which can condense out arbitrarily many internal variables. Finally, we developed the first preconditioner for HDG discretizations of the Navier-Stokes equations which shows robust performance across a wide range of problem sizes and Reynolds numbers. This preconditioner yields solution times that are equivalent to the fastest developed for industry standard finite volume methods. Moreover, the arbitrarily high-order nature of HDG makes it a prime candidate for acceleration via graphical processing units (GPUs). We believe these developments will hold significant importance for future DOE Nuclear Energy (NE) and Fusion Energy Science (FES) programs.

97 MATHEMATICS AND COMPUTING↗