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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.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Bubble nucleation in simple and molecular liquids via the largest spherical cavity method

In this work, we propose a methodology to compute bubble nucleation free energy barriers using trajectories generated via molecular dynamics simulations. We follow the bubble nucleation process by means of a local order parameter, defined by the volume of the largest spherical cavity (LSC) formed in the nucleating trajectories. This order parameter simplifies considerably the monitoring of the nucleation events, as compared with the previous approaches which require ad hoc criteria to classify the atoms and molecules as liquid or vapor. The combination of the LSC and the mean first passage time technique can then be used to obtain the free energy curves. Upon computation of the cavity distribution function the nucleation rate and free-energy barrier can then be computed. We test our method against recent computations of bubble nucleation in simple liquids and water at negative pressures. We obtain free-energy barriers in good agreement with the previous works. The LSC method provides a versatile and computationally efficient route to estimate the volume of critical bubbles the nucleation rate and to compute bubble nucleation free-energies in both simple and molecular liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A simple model for estimating a magnetic field in laser-driven coils

Magnetic field generation by laser-driven coils is a promising way of magnetizing plasma in laboratory high-energy-density plasma experiments. A typical configuration consists of two electrodes—one electrode is irradiated with a high-intensity laser beam and another electrode collects charged particles from the expanding plasma. The two electrodes are separated by a narrow gap forming a capacitor-like configuration and are connected with a conducting wire-coil. The charge-separation in the expanding plasma builds up a potential difference between the electrodes that drives the electrical current in the coil. A magnetic field of tens to hundreds of Teslas generated inside the coil has been reported. This paper presents a simple model that estimates the magnetic field using simple assumptions. Lastly, the results are compared with the published experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

A surprisingly simple correlation between the classical and quantum structural networks in liquid water

Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water’s macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram. In this work, when performing an analysis of the hydrogen-bonded structural networks in liquid water resulting from the classical ( class ) and quantum ( qm ) descriptions of the nuclei with two interaction potentials that are at the two opposite ends of the range in describing quantum effects, namely the flexible, pair-wise additive q-TIP4P/F, and the flexible, polarizable TTM3-F, we found that the ( class ) and ( qm ) results can be superimposed over the temperature range T = 250-350 K using a surprisingly simple, linear scaling of the two temperatures according to T ( qm ) = α T ( class ) + Δ T , where α = 0.99 and Δ T = –6 K for q-TIP4P/F and α = 1.24 and Δ T = –64 K for TTM3-F. This simple relationship suggests that the structural networks resulting from the quantum and classical treatment of the nuclei with those two very different interaction potentials are essentially similar to each other over this extended temperature range once a model-dependent linear temperature scaling law is applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A simple model to scope out parameter space for indirect drive designs on NIF

In this work, we present a simple model to scope out parameter space for indirect-drive, inertial confinement fusion designs for the National Ignition Facility laser. Because the parameter space is large, simple models can be used to identify regions of parameter space for further study with more sophisticated models and experiments. We include a model for Hohlraum radiation drive and symmetry—both based on empirical scalings from the data. The model for radiation drive is based on assuming that the high atomic number (Z) Hohlraum wall dominates the energy balance during the high power, peak of the pulse (≳ 300 TW). We find that the time-dependent radiation drive flux can be described by the running integral of the laser energy divided by the Hohlraum area multiplied by constant slopes in two distinct time periods. The first period is when the laser power rises rapidly, so the radiation temperature increases due to changes in laser power and wall albedo. The second period is during peak power—here, the laser power is typically held constant—so, the radiation temperature increases only due to changes in the wall albedo. This model is applied to several NIF designs with different Hohlraum sizes, laser pulse length durations, and peak powers and energies. Drive and symmetry models can be combined to find regions of parameter space that have high capsule absorbed energy while maintaining a symmetric implosion. We propose a new metric for evaluating designs based on minimizing the radius at which the maximum implosion kinetic energy is achieved.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A simple model of a strong shock driven by a spherical or cylindrical piston

A simple model of piston-driven spherical and cylindrical shocks is suggested. The model is based on a consistent use of two factors: (a) an almost uniform pressure across the shocked layer and, (b) continuous geometrical stretching of the surface elements of the expanding piston. It turns out that for a uniform pre-shock medium the gas between the piston and the shock behaves essentially as an incompressible fluid. An algebraic equation for the shock vs piston position is obtained. Detailed evaluation of the accuracy of the proposed solution shows that its accuracy is a few percent for the adiabatic index γ = 5/3 (as in ideal plasma). A closed-form solution describing enhancement of a weak ambient magnetic field by the shock is presented. The proposed model of piston-driven shocks goes beyond the classical self-similar solutions in that it: (1) naturally covers an early, non-asymptotic dynamics and its transition to asymptotic regime; (2) allows for smooth radial density variation of an ambient gas of the form of bumps, dimples or ramps between two constant values; and (3) allows for smooth temporal variation of piston velocity of the form of bumps, dimples, or ramps. Furthermore, this simple and versatile model provides some new insights into a classical hydrodynamical problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A simple generalization of the energy gap law for nonradiative processes

For more than 50 years, an elegant energy gap (EG) law developed by Englman and Jortner [Mol. Phys. 18, 145 (1970)] has served as a key theory to understand and model the nearly exponential dependence of nonradiative transition rates on the difference of energy between the initial and final states. This work revisits the theory, clarifies the key assumptions involved in the rate expression, and provides a generalization for the cases where the effects of temperature dependence and low-frequency modes cannot be ignored. For a specific example where the low-frequency vibrational and/or solvation responses can be modeled as an Ohmic spectral density, a simple generalization of the EG law is provided. Test calculations demonstrate that this generalized EG law brings significant improvement over the original EG law. Both the original and generalized EG laws are also compared with the stationary phase approximations developed for electron transfer theory, which suggests the possibility of a simple interpolation formula valid for any value of EG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Can lidars assess wind plant blockage in simple terrain? A WRF-LES study

Wind plant blockage reduces wind velocity upstream of wind plants, reducing the power generated by turbines adjacent to the inflow, and potentially throughout the plant as well. The nature of the mechanism that amplifies blockage as well as the velocity reductions in both the induction zone and potentially deeper into the array are not well understood. Field observations can provide valuable insight into the characteristics of the induction zone and the mechanisms that amplify it. However, the relatively small velocity reductions that have been measured experimentally pose a challenge in quantifying blockage, especially in onshore environments with flow heterogeneities that may be of the same scale as the blockage effect itself. We simulate the flow around the King Plains wind plant in the relatively simple terrain of Oklahoma, the location of the American WAKE experimeNt, to evaluate wind plant blockage in this environment. Using numerical simulations, we find the largest velocity deceleration (0.64 m s−1; 8%) immediately upstream of the wind plant, and 1% velocity deficits 24 rotor diameters upstream of the first turbine row. We also use virtual measurements upstream of the wind plant to analyze the uncertainties and difficulties in measuring blockage using a scanning lidar on shore. Based on our virtual lidar study, the induction zone of land-based wind plants can be incorrectly estimated using observations if the effects of nonuniform terrain on the flow are not carefully considered. Changes in terrain elevation produce local variations in wind speed (as measured by a scanning lidar) that exceed in magnitude the deceleration within the induction zone. We refer to these local changes in wind speed as terrain effects. A methodology to differentiate between terrain effects and blockage in experimental settings is proposed and evaluated herein, highlighting the difficulties and uncertainties associated with measurement and simulation of blockage in even relatively simple onshore environments.

17 WIND ENERGY↗
DOE OSTI2023

Origin of medium-range atomic correlation in simple liquids: Density wave theory

The atomic pair-distribution function of simple liquid and glass shows exponentially decaying oscillations beyond the first peak, representing the medium-range order (MRO). The structural coherence length that characterizes the exponential decay increases with decreasing temperature and freezes at the glass transition. Conventionally, the structure of liquid and glass is elucidated by focusing on a center atom and its neighboring atom shell characterized by the short-range order (SRO) and describing the global structure in terms of overlapping local clusters of atoms as building units. However, this local bottom-up approach fails to explain the strong drive to form the MRO, which is different in nature from the SRO. We propose to add an alternative top-down approach based upon the density wave theory. In this approach, one starts with a high-density gas state and seeks to minimize the global potential energy in reciprocal space through density waves using the pseudopotential. The local bottom-up and global top-down driving forces are not mutually compatible, and the competition and compromise between them result in a final structure with the MRO. This even-handed approach provides a more intuitive explanation of the structure of simple liquid and glass.

42 ENGINEERING↗
DOE OSTI2025

The origin of the Stokes–Einstein relation in simple dense liquids

Here, we investigate the origin of the universal relation between structural relaxation and diffusion in simple dense liquids, known as the Stokes–Einstein (SE) relation. The fact that this relation, originally derived from a hydrodynamic model of a macroscopic particle in a viscous medium, can describe the microscopic-scale liquid dynamics still eludes understanding. We introduce a new universal measure of structural relaxation in a system of N identical particles based on an explicit decomposition of the configuration space into N! congruent convex polyhedra. This measure makes it possible to quantify the correlation between two distinct particle configurations in terms of their minimal Euclidean distance, optimized with respect to particle permutations. Using this measure alongside a model of independent random walkers under the single-occupancy constraint, we derive a master equation that quantifies the SE relation. It allows us to demonstrate that the universal relation between structural relaxation and diffusion in simple dense liquids is caused by two conditions: (a) the confinement of the dominant density fluctuations to the first coordination shell, manifested by de Gennes narrowing, and (b) Gaussianity of the diffusion process; the former is shown to be violated in low-density fluids, and the latter is known to be violated in supercooled liquids.

Physics - Condensed matter physics↗
DOE OSTI2026

A simple fourth order propagator based on the Magnus expansion in the Liouville space: Application to a Λ-system and assessment of the rotating wave approximation

A simple fourth-order propagator [Ture and Jang, J. Phys. Chem. A 128, 2871 (2024)] based on the Magnus expansion is extended to the Liouville space for both closed-system and Lindbladian open-system quantum dynamics. For both dynamics, commutator free versions of fourth-order propagators are provided as well. These propagators are then applied to the dynamics of a driven Λ-system, where Lindblad terms represent the effect of a photonic bath. For both dynamics, the accuracy of the rotating wave approximation (RWA) for the matter–radiation interaction is assessed. We confirmed reasonable performance of RWA for weak and resonant fields. However, small errors appear for moderate fields and substantial errors can be found for strong fields where coherent population trapping can still be expected. We also found that the presence of bath for open-system quantum dynamics consistently reduces the errors of the RWA. These results provide quantitative information on how the RWA breaks down beyond weak field or for non-resonant cases. Major results are benchmarked against results of our sixth-order ME-based propagator. Finally, we also provide numerical comparison of our algorithms with other fourth-order algorithms for the Λ-system. These confirm reasonable performance of our simple propagators and the improvement gained through commutator-free expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Simple Standard for Sharing Ontological Mappings (SSSOM)

Abstract Despite progress in the development of standards for describing and exchanging scientific information, the lack of easy-to-use standards for mapping between different representations of the same or similar objects in different databases poses a major impediment to data integration and interoperability. Mappings often lack the metadata needed to be correctly interpreted and applied. For example, are two terms equivalent or merely related? Are they narrow or broad matches? Or are they associated in some other way? Such relationships between the mapped terms are often not documented, which leads to incorrect assumptions and makes them hard to use in scenarios that require a high degree of precision (such as diagnostics or risk prediction). Furthermore, the lack of descriptions of how mappings were done makes it hard to combine and reconcile mappings, particularly curated and automated ones. We have developed the Simple Standard for Sharing Ontological Mappings (SSSOM) which addresses these problems by: (i) Introducing a machine-readable and extensible vocabulary to describe metadata that makes imprecision, inaccuracy and incompleteness in mappings explicit. (ii) Defining an easy-to-use simple table-based format that can be integrated into existing data science pipelines without the need to parse or query ontologies, and that integrates seamlessly with Linked Data principles. (iii) Implementing open and community-driven collaborative workflows that are designed to evolve the standard continuously to address changing requirements and mapping practices. (iv) Providing reference tools and software libraries for working with the standard. In this paper, we present the SSSOM standard, describe several use cases in detail and survey some of the existing work on standardizing the exchange of mappings, with the goal of making mappings Findable, Accessible, Interoperable and Reusable (FAIR). The SSSOM specification can be found at http://w3id.org/sssom/spec. Database URL: http://w3id.org/sssom/spec

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2018

A simple generalized gradient approximation for the noninteracting kinetic energy density functional

A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of constraint-based construction to the essential properties of pseudo-densities from the pseudo-potentials that are essential in plane-wave-basis ab initio molecular dynamics. This contrasts with constraining to the qualitatively different Kato-cusp-condition densities. The single parameter in the new functional is calibrated by satisfying Pauli potential positivity constraints for pseudo-atom densities. Finally, in static lattice tests on simple metals and semiconductors, the new LKT functional outperforms the previous best constraint-based GGA functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), is generally superior to a recently proposed meta-GGA, is reasonably competitive with parametrized two-point functionals, and is substantially faster.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Simple model to investigate jet quenching and correlated errors for centrality-dependent nuclear modification factors in relativistic heavy-ion collisions

Here, we apply Bayesian techniques to compare a simple, empirical model for jet quenching in heavy-ion collisions to centrality-dependent jet R AA measured by ATLAS for Pb + Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV. We find that the R AA values for central collisions are adequately described with a model for the mean p T -dependent jet energy loss using only two parameters. This model is extended by incorporating two-dimensional initial geometry information from TRENTo and compared to centrality-dependent R AA values. We find that the results are sensitive to the value of the jet-quenching formation time, τ ƒ , and that the optimal value of τ ƒ varies with the assumed path-length dependence of the energy loss. We construct a covariance error matrix for the data from the p T -dependent contributions to the ATLAS systematic errors and perform Bayesian calibrations for several different assumptions for the systematic error correlations. We show that the most-probable functions and $χ^2_d$ values are sensitive to assumptions made when fitting to correlated errors. This work demonstrates the utility of a simple model that can quickly demonstrate the constraining power of jet-quenching observables with corresponding uncertainties and guide future studies using more sophisticated models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Simple Hamiltonian for quantum simulation of strongly coupled $(2+1)D$ SU(2) lattice gauge theory on a honeycomb lattice

Here, we find a simple spin Hamiltonian to describe physical states of $(2+1)$-dimensional SU(2) lattice gauge theory on a honeycomb lattice with a truncation of the electric field representation at $j_{max}=\frac{1}{2}$. The simple spin Hamiltonian contains only local products of Pauli matrices, even though Gauss’s law has been completely integrated out.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Universal molecular-kinetic scaling relation for slip of a simple fluid at a solid boundary

Using the observation that slip in simple fluids at low and moderate shear rates is a thermally activated process driven by the shear stress in the fluid close to the solid boundary, we develop a molecular-kinetic model for simple fluid slip at solid boundaries. Here, the proposed model, which is in the form of a universal scaling relation that connects slip and shear rate, reduces to the well-known Navier slip condition under low shear conditions, providing a direct connection between molecular parameters and the slip length. Molecular-dynamics simulations are in very good agreement with the predicted dependence of slip on system parameters, including the temperature and fluid-solid interaction strength. Connections between our model and previous work, as well as simulation and experimental results, are explored and discussed.

42 ENGINEERING↗
DOE OSTI2026

FFTSF: Revisiting Sub-Seasonal Streamflow Forecasting with Simple Feedforward Network

Accurate short-to-subseasonal streamflow forecasts are vital for water management, including flood preparedness, drought mitigation, hydropower scheduling, and ecosystem protection. However, extending a forecast beyond a few days remains challenging due to complexity of hydrological processes. While recent self-attention based transformer architectures such as iTransformer have gained traction in time-series forecasting, these models suffer from several critical limitations: (1) significant computational overhead that scales quadratically with sequence length, (2) vulnerability to overfitting on limited hydrological datasets, (3) degraded performance on long-horizon forecasts due to attention decay, and (4) excessive architectural complexity that hampers interpretability and operational deployment. In this study, we propose a simple Feedforward Time Series Forecasting (FFTSF) network that directly addresses these limitations through its lightweight architecture and long-range forecasting capabilities. We evaluate FFTSF across 178 USGS stream gauges spanning diverse climate regimes by forecasting lead times of 1-, 7-, 14-, and 30-days. Our results demonstrate that FFTSF achieves competitive performance at short lead times (NSE of 0.778 for 1-day forecasts) while substantially outperforming complex baselines at longer forecast period, achieving the highest NSE (0.271) at 30-day forecasts with greater robustness and stability. For 30-day forecasts, FFTSF achieves a 71% improvement over NLinear, 57% improvement over DLinear and 12% improvement over the computationally intensive iTransformer while requiring fewer computational resources. Our findings reveal that architectural complexity is not necessary for hydrological forecasting, demonstrating that well-designed simple models can outperform attention mechanisms for subseasonal streamflow forecasting. The computational efficiency and consistent long-range performance of FFTSF make it suitable for water management applications where reliable extended forecasts are essential.

Krishnan Kutty Ambika, Anukesh [ORNL] (ORCID:00000↗
DOE OSTI2018

Simple effective conservative treatment of uncertainty from sparse samples of random functions

This paper examines the variability of predicted responses when multiple stress-strain curves (reflecting variability from replicate material tests) are propagated through a finite element model of a ductile steel can being slowly crushed. Over 140 response quantities of interest (including displacements, stresses, strains, and calculated measures of material damage) are tracked in the simulations. Each response quantity’s behavior varies according to the particular stress-strain curves used for the materials in the model. We desire to estimate response variability when only a few stress-strain curve samples are available from material testing. Propagation of just a few samples will usually result in significantly underestimated response uncertainty relative to propagation of a much larger population that adequately samples the presiding random-function source. A simple classical statistical method, Tolerance Intervals, is tested for effectively treating sparse stress-strain curve data. The method is found to perform well on the highly nonlinear input-to-output response mappings and non-standard response distributions in the can-crush problem. The results and discussion in this paper support a proposition that the method will apply similarly well for other sparsely sampled random variable or function data, whether from experiments or models. Finally, the simple Tolerance Interval method is also demonstrated to be very economical.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A Simple Criterion to Estimate Performance of Pulse Jet Mixed Vessels

Pulse jet mixed process vessels comprise a key element of the U.S. Department of Energy’s strategy to process millions of gallons of legacy nuclear waste slurries. Slurry suctioned into a pulse jet mixer (PJM) tube at the end of one pulse is pneumatically driven from the PJM toward the bottom of the vessel at the beginning of the next pulse, forming a jet. The jet front traverses the distance from nozzle outlet to the bottom of the vessel and spreads out radially. Varying numbers of PJMs are typically arranged in a ring configuration within the vessel at a selected radius and operated concurrently. Centrally directed radial flows from neighboring jets collide to create a central upwell that elevates the solids in the center of the vessel when the PJM tubes expel their contents. An essential goal of PJM operation is to elevate solids to the liquid surface to minimize stratification. Solids stratification may adversely affect throughput of the waste processing plant. Unacceptably high slurry densities at the base of the vessel may plug the pipeline through which the slurry exits the vessel. Additionally, chemical reactions required for processing may not achieve complete conversion. To avoid these conditions, a means of predicting the elevation to which the solids rise in the central upwell that can be used during vessel design remains essential. In this paper we present a simple criterion to evaluate the extent of solids elevation achieved by a turbulent upwell jet. The criterion asserts that at any location in the central upwell the local velocity must be in excess of a cutoff velocity to remain turbulent. We find that local velocities in excess of 0.6 m/s are necessary for turbulent jet flow through both Newtonian and yield stress slurries. By coupling this criterion with the free jet velocity equation relating the local velocity to elevation in the central upwell, we estimate the elevation at which turbulence fails, and consequently the elevation at which the upwell fails to further lift the slurry. Comparing this elevation to the vessel fill level predicts whether the jet flow will achieve the full vertical extent of the vessel at the center. This simple local-velocity criterion determines a minimum PJM nozzle velocity at which the full vertical extent of the central upwell in PJM vessels will be turbulent. The criterion determines a minimum because flow in regions peripheral to the central upwelling jet may not be turbulent, even when the center of the vessel in the upwell is turbulent, if the jet pulse duration is too short. The local-velocity criterion ensures only that there is sufficient wherewithal for the turbulent jet flow to drive solids to the surface in the center of the vessel in the central upwell.

mixing↗