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Results for “Statistical simulation”

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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NASA NTRS1993

Spacecraft contamination investigation by direct simulation Monte Carlo - Contamination on UARS/HALOE

A three-dimensional version of the direct simulation Monte Carlo method is adapted to study the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite, with the ultimate goal of estimating the cumulative level of molecular deposits on critical optical surfaces of the Halogen Occultation Experiment. Emphasis is placed on describing the development of preprocessing codes that simplify the incorporation of geometry and outgassing data into the main run code. A novel use of parallel processing software allows use of multiple processors to solve different regions of the overall flowfield. Initial results relating to contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the Halogen Occultation telescope's aperture plane are presented, along with data related to code performance.

Rault, Didier F. G.↗

NASA NTRS1985

Composite statistical method for modeling wind gusts for aircraft simulation

This paper discusses the application of three statistical methods in combination to model wind gusts for use in aircraft flight simulation. The approach combines principal components analysis, time series analysis and probability distribution model to analyze and simulate wind gust components. Comparisons are given between wind gust components generated by the model and components measured onboard an aircraft.

Schiess, J. R.↗

DOE OSTI2024

Formulation, Implementation and Validation of a 1D Boundary Layer Inflow Scheme for the QUIC Modeling System

Recent studies have highlighted the importance of accurate meteorological conditions for urban transport and dispersion calculations. In this work, we present a novel scheme to compute the meteorological input in the Quick Urban & Industrial Complex () diagnostic urban wind solver to improve the characterization of upstream wind veer and shear in the Atmospheric Boundary Layer (ABL). The new formulation is based on a coupled set of Ordinary Differential Equations (ODEs) derived from the Reynolds Averaged Navier–Stokes (RANS) equations, and is fast to compute. Building upon recent progress in modeling the idealized ABL, we include effects from surface roughness, turbulent stress, Coriolis force, buoyancy and baroclinicity. We verify the performance of the new scheme with canonical Large Eddy Simulation (LES) tests with the GPU-accelerated FastEddy"Equation missing" solver in neutral, stable, unstable and baroclinic conditions with different surface roughness. Furthermore, we evaluate QUIC calculations with and without the new inflow scheme with real data from the Urban Threat Dispersion (UTD) field experiment, which includes Lidar-based wind measurements as well as concentration observations from multiple outdoor releases of a non-reactive tracer in downtown New York City. Compared to previous inflow capabilities that were limited to a constant wind direction with height, we show that the new scheme can model wind veer in the ABL and enhance the prediction of the surface cross-isobaric angle, improving evaluation statistics of simulated concentrations paired in time and space with UTD measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

2D k -th nearest neighbour statistics: a highly informative probe of galaxy clustering

ABSTRACT Beyond standard summary statistics are necessary to summarize the rich information on non-linear scales in the era of precision galaxy clustering measurements. For the first time, we introduce the 2D k-th nearest neighbour (kNN) statistics as a summary statistic for discrete galaxy fields. This is a direct generalization of the standard 1D kNN by disentangling the projected galaxy distribution from the redshift-space distortion signature along the line-of-sight. We further introduce two different flavours of 2D kNNs that trace different aspects of the galaxy field: the standard flavour which tabulates the distances between galaxies and random query points, and a ‘DD’ flavour that tabulates the distances between galaxies and galaxies. We showcase the 2D kNNs’ strong constraining power both through theoretical arguments and by testing on realistic galaxy mocks. Theoretically, we show that 2D kNNs are computationally efficient and directly generate other statistics such as the popular two-point correlation function (2PCF), voids probability function, and counts-in-cell statistics. In a more practical test, we apply the 2D kNN statistics to simulated galaxy mocks that fold in a large range of observational realism and recover parameters of the underlying extended halo occupation distribution (HOD) model that includes velocity bias and galaxy assembly bias. We find unbiased and significantly tighter constraints on all aspects of the HOD model with the 2D kNNs, both compared to the standard 1D kNN, and the classical redshift-space 2PCF.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2017

Simulating PACE Global Ocean Radiances

The NASA PACE mission is a hyper-spectral radiometer planned for launch in the next decade. It is intended to provide new information on ocean biogeochemical constituents by parsing the details of high resolution spectral absorption and scattering. It is the first of its kind for global applications and as such, poses challenges for design and operation. To support pre-launch mission development and assess on-orbit capabilities, the NASA Global Modeling and Assimilation Office has developed a dynamic simulation of global water-leaving radiances, using an ocean model containing multiple ocean phytoplankton groups, particulate detritus, particulate inorganic carbon (PIC), and chromophoric dissolved organic carbon (CDOC) along with optical absorption and scattering processes at 1 nm spectral resolution. The purpose here is to assess the skill of the dynamic model and derived global radiances. Global bias, uncertainty, and correlation are derived using available modern satellite radiances at moderate spectral resolution. Total chlorophyll, PIC, and the absorption coefficient of CDOC (aCDOC), are simultaneously assimilated to improve the fidelity of the optical constituent fields. A 5-year simulation showed statistically significant (P < 0.05) comparisons of chlorophyll (r = 0.869), PIC (r = 0.868), and a CDOC (r =0.890) with satellite data. Additionally, diatoms (r = 0.890), cyanobacteria (r = 0.732), and coccolithophores (r = 0.716) were significantly correlated with in situ data. Global assimilated distributions of optical constituents were coupled with a radiative transfer model (Ocean-Atmosphere Spectral Irradiance Model, OASIM) to estimate normalized water-leaving radiances at 1 nm for the spectral range 250-800 nm. These unassimilated radiances were within 0.074 mW/sq cm/micron/sr of MODIS-Aqua radiances at 412, 443, 488, 531, 547, and 667 nm. This difference represented a bias of 10.4% (model low). A mean correlation of 0.706 (P < 0.05) was found with global distributions of MODIS radiances. These results suggest skill in the global assimilated model and resulting radiances. The reported error characterization suggests that the global dynamical simulation can support some aspects of mission design and analysis. For example, the high spectral resolution of the simulation supports investigations of band selection. The global nature of the radiance representations supports investigations of satellite observing scenarios. Global radiances at bands not available in current and past missions support investigations of mission capability. PACE, ocean color, water-leaving radiances, biogeochemical model, radiative transfer model

PIC↗

NASA NTRS1996

Electromagnetic Compatibility Testing Studies

This report discusses the results on analytical models and measurement and simulation of statistical properties from a study of microwave reverberation (mode-stirred) chambers performed at Texas Tech University. Two analytical models of power transfer vs. frequency in a chamber, one for antenna-to-antenna transfer and the other for antenna to D-dot sensor, were experimentally validated in our chamber. Two examples are presented of the measurement and calculation of chamber Q, one for each of the models. Measurements of EM power density validate a theoretical probability distribution on and away from the chamber walls and also yield a distribution with larger standard deviation at frequencies below the range of validity of the theory. Measurements of EM power density at pairs of points which validate a theoretical spatial correlation function on the chamber walls and also yield a correlation function with larger correlation length, R(sub corr), at frequencies below the range of validity of the theory. A numerical simulation, employing a rectangular cavity with a moving wall shows agreement with the measurements. The determination that the lowest frequency at which the theoretical spatial correlation function is valid in our chamber is considerably higher than the lowest frequency recommended by current guidelines for utilizing reverberation chambers in EMC testing. Two suggestions have been made for future studies related to EMC testing.

Trost, Thomas F.↗

NASA NTRS2002

Properties of the Residual Stress of the Temporally Filtered Navier-Stokes Equations

The development of a unifying framework among direct numerical simulations, large-eddy simulations, and statistically averaged formulations of the Navier-Stokes equations, is of current interest. Toward that goal, the properties of the residual (subgrid-scale) stress of the temporally filtered Navier-Stokes equations are carefully examined. Causal time-domain filters, parameterized by a temporal filter width 0 less than Delta less than infinity, are considered. For several reasons, the differential forms of such filters are preferred to their corresponding integral forms; among these, storage requirements for differential forms are typically much less than for integral forms and, for some filters, are independent of Delta. The behavior of the residual stress in the limits of both vanishing and in infinite filter widths is examined. It is shown analytically that, in the limit Delta to 0, the residual stress vanishes, in which case the Navier-Stokes equations are recovered from the temporally filtered equations. Alternately, in the limit Delta to infinity, the residual stress is equivalent to the long-time averaged stress, and the Reynolds-averaged Navier-Stokes equations are recovered from the temporally filtered equations. The predicted behavior at the asymptotic limits of filter width is further validated by numerical simulations of the temporally filtered forced, viscous Burger's equation. Finally, finite filter widths are also considered, and a priori analyses of temporal similarity and temporal approximate deconvolution models of the residual stress are conducted.

Pruett, C. D.↗

DOE OSTI2024

Multilaminate Energy Storage Films from Entropy‐Driven Self‐Assembled Supramolecular Nanocomposites

Abstract Composite materials comprising polymers and inorganic nanoparticles (NPs) are promising for energy storage applications, though challenges in controlling NP dispersion often result in performance bottlenecks. Realizing nanocomposites with controlled NP locations and distributions within polymer microdomains is highly desirable for improving energy storage capabilities but is a persistent challenge, impeding the in‐depth understanding of the structure–performance relationship. In this study, a facile entropy‐driven self‐assembly approach is employed to fabricate block copolymer‐based supramolecular nanocomposite films with highly ordered lamellar structures, which are then used in electrostatic film capacitors. The oriented interfacial barriers and well‐distributed inorganic NPs within the self‐assembled multilaminate nanocomposites effectively suppress leakage current and mitigate the risk of breakdown, showing superior dielectric strength compared to their disordered counterparts. Consequently, the lamellar nanocomposite films with optimized composition exhibit high energy efficiency (>90% at 650 MV m −1 ), along with remarkable energy density and power density. Moreover, finite element simulations and statistical modeling have provided theoretical insights into the impact of the lamellar structure on electrical conduction, electric field distribution, and electrical tree propagation. This work marks a significant advancement in the design of organic–inorganic hybrids for energy storage, establishing a well‐defined correlation between microstructure and performance.

Li, He↗

DOE OSTI2026

Vacuum Neutral Transport Model in UEDGE for Tokamak Far Scrape‐Off Layer

A model for neutral transport in the far scrape-off layer (SOL) vacuum region (vacuum neutral model) has been developed and implemented in UEDGE. Free-streaming neutral trajectories between the outermost UEDGE boundary and the vessel wall are preprocessed using DEGAS2 to construct a tele-transport matrix that captures non-local neutral relocation through the vacuum. Here, this matrix is then used in UEDGE as a non-local boundary condition for the neutral equations, preserving the robustness and convergence of the implicit solver without introducing statistical noise. Simulations of a DIII-D lower single-null configuration show that the vacuum neutral model relocates neutrals from the divertor to the upstream region, increasing the outer midplane separatrix density required for detachment onset by about 30%. However, the characteristic target temperature at detachment (T e, osp ~ 3 - 4eV) and the radiation front behavior remain unchanged.

DEGAS2↗

DOE OSTI2025

Effect of Entropic Constraints on the Thermodynamics of Molecular Adsorption in Nano‐Porous Materials

Abstract Gas separation is a critical industrial process that consumes a significant amount of energy due to the widely used techniques that are currently employed. Adsorptive materials—such as metal–organic frameworks (MOFs)—show promise as an energy‐efficient alternative. Of particular current interest are novel, temperature‐dependent separation processes in MOFs, such as the recently reported separation of ternary isomeric hydrocarbon mixtures within one and the same material. However, the mechanisms of these highly desirable separations remain poorly understood. Herein, through a combination of ab initio simulations and statistical mechanics, it is shown that the temperature dependence is the result of a constraint on the guest molecule's entropic degrees of freedom when loaded into the MOF, caused by the fortuitous tight fitting of the guest inside the pore. While the framework applies to all molecular adsorption in porous media, it is essential for the description of large molecules in small pores, which is demonstrated here using the separation of C6 isomers in Ca(H 2 tcpb) as a test case. The developed framework and analysis not only reveal the reason why separation occurs but also predict the temperatures at which it takes place, thus opening the door to newly designed MOFs with tailor‐made precision.

Chemistry↗

DOE OSTI2023

Direct Monte Carlo Simulations of Chemical Equilibrium Composition of Molecular Fluid Mixtures Under Shock Conditions

A new Monte Carlo simulation method is implemented which holds the number and kind of atoms constant rather than the number and kind of molecules for a molecular fluid mixture. Chemical reactions are allowed as a correlated move of atoms such as an interchange of atoms between molecules. Equilibrium chemical composition is determined as an average over the simulation along with equation of state quantities. Results are presented for N 2 + O 2 → 2NO at 30GPa and 3000K. The equilibrium composition is shown to be sensitive to the potentials between unlike species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion

We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where vesicles are subjected to compression between two plates or subjected to insertion into narrow channels. Analysis methods are developed for mapping particle configurations to continuum fields with spherical harmonics representations. Heterogeneous vesicles are found to exhibit rich behaviors where the heterogeneity can amplify surface two-point correlations, reduce resistance during compression, and augment vesicle transport times in channels. The developed methods provide general approaches for characterizing the mechanics of coarse-grained heterogeneous systems taking into account the roles of thermal fluctuations, geometry, and phase separation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Estimation of process steady state with autoregressive models and Bayesian inference

To improve efficiency, separations engineers will typically design process circuits containing recirculating streams, which mix one or more of the process outputs with the feed material. Doing so can improve efficiency, but will cause a delay in the system reaching steady state conditions until the recirculating load mass flows stabilize. In testing separation circuits, engineers will often test a variety of factors and complete an analysis from sample results. Knowledge of if a process is at steady state, as well as the steady state conditions of a process, is essential for a valid techno-economic analysis. However, the definition of process steady state is often poorly defined, or does not include uncertainty quantification. If the performance of a process operating under two different sets of conditions are compared, an engineer who does not test for steady state or quantify steady state conditions risks producing a faulty analysis. In this work, a Bayesian statistical method for testing if all streams are at steady state is further motivated and then derived. Then after testing for steady state, the same model is used with a prior distribution that enforces a steady state assumption to estimate steady state conditions. Further, these methods were validated in a solvent extraction pilot plant where steady state conditions for all outflows were inferred with uncertainty quantification. Analysis is completed with functions available to the reader as part of the BayesMassBal (V 1.1.0) software package written in R.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Implications of inertial subrange scaling for stably stratified mixing

In this work, we investigate the effects of the turbulent dynamic range on active scalar mixing in stably stratified turbulence by adapting the theoretical passive scalar modelling and demonstrating their usefulness through consideration of the results of direct numerical simulations of statistically stationary homogeneous stratified and sheared turbulence. By analysis of inertial and inertial–convective subrange scalings, we show that the relationship between the active scalar and turbulence time scales is predicted by the ratio of the Kolmogorov and Obukhov–Corrsin constants, provided mean flow parameters permit the two subrange scalings to be appropriate approximations. We use the resulting relationship between time scales to parameterise an appropriate turbulent mixing coefficient $\varGamma \equiv \chi /\epsilon$, defined here as the ratio of available potential energy ($E_p$) and turbulent kinetic energy ($E_k$) dissipation rates. With the analysis presented here, we show that $\varGamma$ can be estimated by $E_p,E_k$ and a universal constant provided an appropriate Reynolds number is sufficiently high. This large Reynolds number regime appears here to occur at $ {{Re_b}} \equiv \epsilon / \nu N^{2} \gtrapprox 300$ where $\nu$ is the kinematic viscosity and $N$ is the characteristic buoyancy frequency. We propose a model framework for irreversible diapycnal mixing with robust theoretical parametrisation and asymptotic behaviour in this high-$ {{Re_b}}$ limit.

42 ENGINEERING↗

DOE OSTI2026

Realization of two-dimensional discrete time crystals with anisotropic Heisenberg coupling

A discrete time crystal (DTC) is an out-of-equilibrium phase of matter that spontaneously breaks discrete time-translation symmetry. Previous studies have been limited to a set of models with Ising-like couplings - and mostly only in one dimension - thus precluding our understanding of the existence (or not) of DTCs in models with more realistic interactions. In this work, by combining the latest generation of IBM quantum processors with state-of-the-art tensor network methods, we demonstrate the existence of a DTC in a two-dimensional system governed by anisotropic Heisenberg interactions. We uncover a rich phase diagram encompassing spin-glass, ergodic, and time-crystalline phases, and identify the interplay of initialization, interaction anisotropy, and driving protocols in stabilizing the DTC phase. By extending the study of Floquet matter beyond simplified models, we lay the groundwork for exploring how driven systems bridge the gap between quantum coherence and emergent non-equilibrium thermodynamics.

Phase transitions and critical phenomena↗

DOE OSTI2022

Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are often dependent, struggle to scale to complex materials in many state-of-the-art disciplines such as the design of high entropy alloys or multi-component catalysts. To address this issue, we adapt sampling tools built upon machine learning-based generative modeling to the materials space by transforming them into the semi-grand canonical ensemble. Furthermore, we show that the resulting models are transferable across wide ranges of thermodynamic conditions and can be implemented with any internal energy model U, allowing integration into many existing materials workflows. We demonstrate the applicability of this approach to the simulation of benchmark systems (AgPd, CuAu) that exhibit diverse thermodynamic behavior in their phase diagrams. Finally, we discuss remaining challenges in model development and promising research directions for future improvements.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

The phenomenon of underscreening in concentrated electrolyte solutions leads to a larger decay length of the charge–charge correlation than the prediction of Debye–Hückel (DH) theory and has found a resurgence of both theoretical and experimental interest in the chemical physics community. To systematically understand and investigate this phenomenon in electrolytes requires a theory of concentrated electrolytes to describe charge–charge correlations beyond the DH theory. We review the theories of electrolytes that can transition from the DH limit to concentrations where charge correlations dominate, giving rise to underscreening and the associated Kirkwood Transitions (KTs). In this perspective, we provide a conceptual approach to a theoretical formulation of electrolyte solutions that exploits the competition between molecular-informed short-range (SR) and long-range interactions. We demonstrate that all deviations from the DH limit for real electrolyte solutions can be expressed through a single function ΣQ that can be determined both theoretically and numerically. Importantly, ΣQ can be directly related to the details of SR interactions and, therefore, can be used as a tool to understand how differences in representations of interaction can influence collective effects. The precise function form of ΣQ can be inferred through a Gaussian field theory of both the number and charge densities. The resulting formulation is validated by experiment and can accurately describe the collective phenomenon of screening in concentrated bulk electrolytes. Importantly, the Gaussian field theory predictions of the screening lengths appear to be less than ∼1 nm at concentrations above KTs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Temperature effect on turbulent burning velocity of lean premixed hydrogen/air flames

Hydrogen has drawn great attention in recent years as a carbon-free fuel. The turbulent burning velocity (S T ) is an important parameter for the design and modeling of hydrogen-fueled engines given the high propagation speed of hydrogen flames. It has been well documented that S T of hydrogen flames can be dramatically increased by thermo-diffusive effects which are sensitive to thermodynamic conditions. Previous studies have mainly focused on the pressure effect on S T of lean hydrogen flames, while the temperature effect has been largely ignored. Here, in the present study, the turbulent burning velocity for a lean hydrogen/air mixture over a wide range of temperatures (300–641 K) and pressures (1–15 atm) is investigated through direct numerical simulations of statistically planar turbulent premixed flames. Results show that the variation of normalized turbulent burning velocity (S T /S L , where S L is the laminar flame speed) with temperature and pressure is mainly controlled by the variation of the stretching factor I 0 . While S T /S L is only marginally dependent on temperature at the atmospheric pressure, it exhibits a decreasing trend with temperature at an elevated pressure (10 atm). This is associated with different temperature dependencies of flame surface area enlargement at the two different pressures, despite the monotonically decreasing trends of I 0 with temperature at both pressures. In addition, under engine-relevant conditions where the temperature and pressure increase simultaneously, the promotion effect of pressure is found to be largely canceled out by the suppression effect of temperature, leading to only a slight increase in I 0 and S T /S L . The observed trends are further explained through detailed flame dynamic analysis. Furthermore, I 0 at different temperatures and pressures is found to correlate very well with the enhancement of fuel consumption rate in the critically strained laminar flames. The present study elucidates the strong impact of temperature on S T of lean premixed hydrogen/air flames at elevated pressures and provides new insights into the modeling of S T , especially for engine-relevant conditions.

Wang, Yiqing [Argonne National Laboratory (ANL), A↗