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At least 199 records · Page 11

Kinetic theory of particle-in-cell simulation plasma and the ensemble averaging technique

Abstract We derive the kinetic theory of fluctuations in physically and numerically stable particle-in-cell (PIC) simulations of electrostatic plasmas. The starting point is the single-time correlation at the start of the simulation between the statistical fluctuations of the weighted densities of macroparticle centers in the plasma particle phase-space. The fluctuations are associated with different initial conditions, typically due to the random initial conditions (in velocity space) of the macroparticles/simulation plasma, assigned according to their initial distribution of probability. The single-time correlations at all time steps and in each spatial grid cell are then determined from the Laplace–Fourier transforms of the discretized Klimontovich-like equation for the macroparticles and Maxwell’s equations for the fields, as computed by modern PIC codes. We recover the expressions for the electrostatic field and the plasma particle density fluctuation autocorrelation spectra as well as the kinetic equations describing the average evolution of PIC-simulated plasma particles, first derived by Langdon (1970b Proc. 4th Conf. Numerical Simulation of Plasmas ) using a test macroparticle approach perturbing a discretized Vlasovian plasma and then averaging the obtained physical quantity over the initial macroparticle velocity distribution. We generalize and extend these results to the modern algorithms in PIC codes using arbitrary macroparticle weights. Analytical estimates of statistical fluctuation amplitudes are derived as a function of the plasma simulation parameters, using the central limit theorem in the limit of a large number of macroparticles per cell. The theory is then used to analyze the ensemble averaging technique of PIC simulations where statistical averages are performed over ensembles of PIC simulations, modeling the same plasma physics problem but using different statistical realizations of the initial distribution functions of the macroparticles. This method is illustrated by linear Landau damping uncovering (from noise, which is usually considered numerical) the physical fluctuations driven by a single small amplitude electrostatic wave perturbing a PIC simulation plasma in equilibrium.

fluctuations correlations↗

Perturbative Stability and Error-Correction Thresholds of Quantum Codes

Topologically ordered phases are stable to local perturbations, and topological quantum error-correcting codes enjoy thresholds to local errors. We connect the two notions of stability by constructing classical statistical mechanics models for decoding general Calderbank-Shor-Steane codes and classical linear codes. Our construction encodes correction success probabilities under uncorrelated bit-flip and phase-flip errors, and simultaneously describes a generalized ℤ 2 lattice-gauge theory with quenched disorder. We observe that the clean limit of the latter is precisely the discretized imaginary-time path integral of the corresponding quantum code Hamiltonian when the errors are turned into a perturbative 𝑋 or 𝑍 magnetic field. Motivated by error-correction considerations, we define general order parameters for all such generalized ℤ 2 lattice-gauge theories, and show that they are generally lower bounded by success probabilities of error correction. For CSS codes satisfying the low-density parity-check condition and with a sufficiently large code distance, we prove the existence of a low-temperature ordered phase of the corresponding lattice-gauge theories, particularly for those lacking Euclidean spatial locality and/or when there is a nonzero code rate. We further argue that these results provide evidence for stable phases in the corresponding perturbed quantum Hamiltonians, obtained in the limit of continuous imaginary time. To do so, we distinguish space- and timelike defects in the lattice-gauge theory. A high free-energy cost of spacelike defects corresponds to a successful “memory experiment” and suppresses the energy splitting among the ground states, while a high free-energy cost of timelike defects corresponds to a successful “stability experiment” and points to a nonzero gap to local excitations.

quantum error correction↗

Increasing the deuterated potassium dihydrogen phosphate crystal laser resistance by an additional conditioning with nanosecond pulses

Laser conditioning with 355-nm sub-nanosecond laser light is a well-known procedure to increase the bulk laser-induced damage resistance of deuterated potassium dihydrogen phosphate (DKDP) crystals. In this study, we investigate a new process to further increase the bulk damage resistance of DKDP crystals by performing additional conditioning with a 6.7-ns 355-nm laser after first conditioning with a 500-ps 355-nm laser. Here, damage tests (using both small and large beams) show that the second nanosecond conditioning raster increased the fluence required to produce the same density (large beam test) and probability (small beam test) of bulk damage by ∼30%.

Crystals↗

RAVEN Theory Manual

RAVEN is a software framework able to perform parametric and stochastic analysis based on the response of complex system codes. The initial development was aimed at providing dynamic risk analysis capabilities to the thermohydraulic code RELAP-7, currently under development at Idaho National Laboratory (INL). Although the initial goal has been fully accomplished, RAVEN is now a multi-purpose stochastic and uncertainty quantification platform, capable of communicating with any system code. In fact, the provided Application Programming Interfaces (APIs) allow RAVEN to interact with any code as long as all the parameters that need to be perturbed are accessible by input files or via python interfaces. RAVEN is capable of investigating system response and explore input space using various sampling schemes such as Monte Carlo, grid, or Latin hypercube. However, RAVEN strength lies in its system feature discovery capabilities such as: constructing limit surfaces, separating regions of the input space leading to system failure, and using dynamic supervised learning techniques. The development of RAVEN started in 2012 when, within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the need to provide a modern risk evaluation framework arose. RAVEN’s principal assignment is to provide the necessary software and algorithms in order to employ the concepts developed by the Risk Informed Safety Margin Characterization (RISMC) program. RISMC is one of the pathways defined within the Light Water Reactor Sustainability (LWRS) program. In the RISMC approach, the goal is not just to identify the frequency of an event potentially leading to a system failure, but the proximity (or lack thereof) to key safety-related events. Hence, the approach is interested in identifying and increasing the safety margins related to those events. A safety margin is a numerical value quantifying the probability that a safety metric (e.g. peak pressure in a pipe) is exceeded under certain conditions. Most of the capabilities, implemented having RELAP-7 as a principal focus, are easily deployable to other system codes. For this reason, several side activates have been employed (e.g. RELAP5-3D, any MOOSE-based App, etc.) or are currently ongoing for coupling RAVEN with several different software. The aim of this document is to provide a set of commented examples that can help the user to become familiar with the RAVEN code usage.

97 MATHEMATICS AND COMPUTING↗

Particle_hygroscopicity_growth_factor_HFIMS_TRACER_2022_HOUSTON_IOP

This dataset contains high-temporal-resolution measurements of hygroscopic growth factors (GF), and instrument diagnostic/environmental parameters collected during the TRACER campaign using a coupled Differential Mobility Analyzer (DMA) and Fast Integrated Mobility Spectrometer (FIMS) system (HFIMS). The dataset consists of 49,645 time steps and covers 20 discrete growth factor bins (FIMS_GFbinc). The primary data product is the Probability Density Function (FIMS_cPDF), which characterizes aerosol hygroscopic growth behavior under controlled relative humidity conditions. Instrument operational parameters, including flow temperatures, relative humidities, pressures, and counts for both DMA and FIMS, are provided for quality assurance.

DMA_Dp_mean↗

Optimizing aircraft flows at airports using data driven predicted capabilities

A method for safe and efficient use of airport runway capacity includes receiving, at an air traffic control system at an airport, airport data related to movement areas of the airport, time data related to a time period, aircraft data related to a plurality of aircraft expected to operate into and out of the airport during the time period, and environmental data related to environmental conditions predicted for the airport during the time period. The method further includes computing a probability distribution for inter-aircraft spacing by applying the airport data, the time data, the aircraft data, and the environmental data to a trained Bayesian network, producing the probability distribution for the inter-aircraft spacing as an output observation of the trained Bayesian network, and, using the probability distribution and a confidence value, identifying an inter-aircraft spacing value for the plurality of aircraft expected to operate into and out of the airport during the time period.

Sweet, Douglas↗

Typological representation of the offshore oceanographic environment along the Alaskan North Slope

Erosion and flooding impacts to Arctic coastal environments are intensifying with nearshore oceanographic conditions acting as a key environmental driver. Robust and comprehensive assessment of the nearshore oceanographic conditions require knowledge of the following boundary conditions: incident wave energy, water level, incident wind energy, ocean temperature and salinity, bathymetry, and shoreline orientation. The number of offshore oceanographic boundary conditions can be large, requiring a significant computational investment to reproduce nearshore conditions. This present study develops location-independent typologies to reduce the number of boundary conditions needed to assess nearshore oceanographic environments in both a Historical (2007–2019) and Future (2020–2040) timespan along the Alaskan North Slope. We used WAVEWATCH III® and Delft3D Flexible Mesh model output from six oceanographic sites located along a constant ~50 m bathymetric line spanning the Chukchi to Beaufort Seas. K-means clustering was applied to the energy-weighted joint-probability distribution of significant wave height (H s ) and peak period (T p ). Distributions of wave and wind direction, wind speed, and water level associated with location-independent centroids were assigned single values to describe a reduced order, typological rendition of offshore oceanographic conditions. Reanalysis data (e.g., ASRv2, ERA5, and GOFS) grounded the historical simulations while projected conditions were obtained from downscaled GFDL-CM3 forced under RCP8.5 conditions. Location-dependence for each site is established through the occurrence joint-probability distribution in the form of unique scaling factors representing the fraction of time that the typology would occupy over a representative year. As anticipated, these typologies show increasingly energetic ocean conditions in the future. They also enable computationally efficient simulation of the nearshore oceanographic environment along the North Slope of Alaska for better characterization of coastal processes (e.g., erosion, flooding, or sediment transport).

54 ENVIRONMENTAL SCIENCES↗

Modelling Airborne Transmission and Ventilation Impacts of a COVID-19 Outbreak in a Restaurant in Guangzhou, China

Computational fluid dynamics (CFD) modelling was performed to simulate spatial and temporal airborne pathogen concentrations during an observed COVID-19 outbreak in a restaurant in Guangzhou, China. The reported seating configuration, overlap durations, room ventilation, layout, and dimensions were modelled in the CFD simulations to determine relative exposures and probabilities of infection. Results showed that the trends in the simulated probabilities of infection were consistent with the observed rates of infection at each of the tables surrounding the index patient. Alternative configurations that investigated different boundary conditions and ventilation conditions were also simulated. Increasing the fresh-air percentage to 10%, 50%, and 100% of the supply air reduced the accumulated pathogen mass in the room by an average of ~30%, ~70%, and ~80%, respectively, over 73 min. Overall, the probability of infection was reduced by ~10%, 40%, and 50%, respectively.

60 APPLIED LIFE SCIENCES↗

Modeling airborne pathogen transport and transmission risks of SARS-CoV-2

An integrated modeling approach has been developed to better understand the relative impacts of different expiratory and environmental factors on airborne pathogen transport and transmission, motivated by the recent COVID-19 pandemic. Computational fluid dynamics (CFD) modeling was used to simulate spatial-temporal aerosol concentrations and quantified risks of exposure as a function of separation distance, exposure duration, environmental conditions (e.g., airflow/ventilation), and face coverings. The CFD results were combined with infectivity models to determine probability of infection, which is a function of the spatial-temporal aerosol concentrations, viral load, infectivity rate, viral viability, lung-deposition probability, and inhalation rate. Uncertainty distributions were determined for these parameters from the literature. Probabilistic analyses were performed to determine cumulative distributions of infection probabilities and to determine the most important parameters impacting transmission. This modeling approach has relevance to both pathogen and pollutant dispersion from expelled aerosol plumes.

60 APPLIED LIFE SCIENCES↗

Machine learning assisted modeling of mixing timescale for LES/PDF of high-Karlovitz turbulent premixed combustion

Accurate modeling of mixing in the transported probability density function (PDF) method remains a great challenge, especially for turbulent premixed combustion under extreme conditions such as high Karlovitz number Ka. Recently, a power-law based mixing timescale model was developed for the large-eddy simulations (LES)/PDF modeling of high-Ka number turbulent premixed flames. It is found in this work that the power-law mixing timescale model is highly sensitive to the model parameters. It is thus critically needed to develop accurate calibration of these model parameters. The empirical specification of the model parameters developed in Zhang et. al. is found to be inadequate for accurate modeling of the mixing timescale. Here, machine learning is introduced as an attractive alternative in this work for the specification of the model parameters. A high-Ka number DNS jet flame is used as the training and validation of the machine learning models. The choices of the input parameters are discussed and compared for the machine learning models. The effect of differential molecular diffusion on mixing is examined by including the effect of the Lewis number in the training of the machine learning models. The performance of different machine learning algorithms is compared for the specification of the mixing model parameters. Overall, excellent performance of the machine learning models is observed for assisting the mixing modeling. The feasibility, interpretability, applicability, generality, and portability of using machine learning are discussed in general to provide a perspective on applying data-driven machine learning for turbulent combustion modeling studies.

42 ENGINEERING↗

Global Sensitivity Analysis of Large Distribution System with PVs using Deep Gaussian Process

Global sensitivity analysis (GSA) of the voltage to uncertain power injection variations plays an important role for appropriate Volt-VAR optimization. This paper proposes a data-driven GSA method for large-scale distribution systems with a large number of uncertain sources. Specifically, the deep Gaussian process is used to identify the mapping relationship between uncertain power injections and voltages. This allows us to resort to the analysis of variance framework to calculate the Sobol indices for GSA. Unlike the existing polynomial chaos expansion and Gaussian process-based approaches, our proposed method has much better scalability. Test results on the EPRI 1747-node K1 circuit with a different number and different probability distributions of uncertain sources demonstrate that the proposed method can achieve accurate GSA under various conditions.

14 SOLAR ENERGY↗

A Framework for the Optimization of Water Treatment Processes Under Uncertainty Assessed through Process Operability

Conference presentation conveying work conducted on developing a framework for the optimization of water treatment processes after applying robust optimization and process operability tools. The objective of this framework is to optimize treatment processes under the uncertainty of source water conditions. This work contributes to robust optimization and process operability methodologies, allowing for the extension of probability from statistical models to operability calculations.

Barber, Hunter↗

HFIR Steady State Heat Transfer Code (HSSHTC) Statistical Uncertainty Analysis

HSSHTC, the safety basis steady state TH code for HFIR, uses a highly conservative approach in which all input and calculation uncertainties are resolved simultaneously at their most limiting setting. This results in excessive conservatism which does not account for the high unlikelihood of such simultaneous worst-case conditions. The present study explores an alternative approach, BEPU, in which reasonable working assumptions for the probability distribution of each input uncertainty are used to determine a relationship between burnout power margin and core fuel failure probability. This was performed under a philosophy of perturbing uncertainty parameters already defined within the HSSHTC methodology while preserving the HSSHTC calculation approach and solution methodology itself. Based on the assumptions employed in this study, the BEPU approach resulted in a 0.29 increase in burnout power ratio (25 MW increase in burnout power) compared to the latest HSSHTC calculations of C-HFIR-2026-004. The study can be refined in the future by employing fuel fabrication data to provide more realistic input distributions. Future changes to the HSSHTC methodology would potentially allow a more comprehensive treatment of uncertainties which may further increase the burnout power ratio.

Wysocki, Aaron [ORNL] (ORCID:0000000222043779)↗

Estimating the influence of field inventory sampling intensity on forest landscape model performance for determining high-severity wildfire risk

Abstract Historically, fire has been essential in Southwestern US forests. However, a century of fire-exclusion and changing climate created forests which are more susceptible to uncharacteristically severe wildfires. Forest managers use a combination of thinning and prescribed burning to reduce forest density to help mitigate the risk of high-severity fires. These treatments are laborious and expensive, therefore optimizing their impact is crucial. Landscape simulation models can be useful in identifying high risk areas and assessing treatment effects, but uncertainties in these models can limit their utility in decision making. In this study we examined underlying uncertainties in the initial vegetation layer by leveraging a previous study from the Santa Fe fireshed and using new inventory plots from 111 stands to interpolate the initial forest conditions. We found that more inventory plots resulted in a different geographic distribution and wider range of the modelled biomass. This changed the location of areas with high probability of high-severity fires, shifting the optimal location for management. The increased range of biomass variability from using a larger number of plots to interpolate the initial vegetation layer also influenced ecosystem carbon dynamics, resulting in simulated forest conditions that had higher rates of carbon uptake. We conclude that the initial forest layer significantly affects fire and carbon dynamics and is dependent on both number of plots, and sufficient representation of the range of forest types and biomass density.

Science & Technology - Other Topics↗

A probabilistic creep model incorporating test condition, initial damage, and material property uncertainty

Uncertainty is prevalent in the creep resistance of alloys, where at elevated temperature and low pressure, rupture can range across logarithmic decades. In this study, a probabilistic continuum-damage-mechanics (CDM)-based model is derived to capture the uncertainty of creep resistance. To meet this objective, creep data for alloy 304 Stainless Steel is gathered. A constitutive model, “Sinh”, is calibrated deterministically to determine the statistical variability of the material properties. Three sources of uncertainty are injected into the model: test condition (stress and temperature), initial damage, and material properties. Probabilistic simulations are carried out by (a) calibrating probability distribution functions (pdfs) for each source of uncertainty (b) randomly sampling the pdfs using Monte Carlo methods and (c) executing simulations to replicate the uncertain creep behavior. A sensitivity analysis is performed to evaluate the relative effect of each source of uncertainty. In full probabilistic simulations, the cumulative uncertainty of creep behavior is evaluated. The probabilistic model accurately predicts the creep deformation and rupture of the available experiments. The probabilistic model is validated for interpolation but lacks extrapolation ability. Several future works are proposed to further improve the model.

36 MATERIALS SCIENCE↗

Toward a Unified Kinetic Model of Nitrogenase Catalysis

The microbial enzyme nitrogenase catalyzes the MgATP-dependent reduction of N 2 to 2NH 3 , a transformation central to the global nitrogen cycle. While the canonical Thorneley−Lowe (TL) kinetic model has long served as a mechanistic framework, it does not incorporate several recent insights. Here, we present an updated kinetic model for Monitrogenase that incorporates these new findings. A significant insight is that electron transfer (ET) from the reduced Fe protein to the FeMo-cofactor is gated by MgATP-dependent conformational transitions and can be described as a probabilistic event that is dependent on the ligand bound to the active-site metallocofactor. The updated kinetic model quantitatively reproduces steady-state product formation rates across a broad range of experimental conditions, yielding revised estimates for key rate constants. It is demonstrated that under N 2 turnover, the probability of productive ET to the active site decreases by ∼60%, resulting in a significant fraction of Fe protein cycles that are unproductive for electron delivery. This mechanistic feature explains the observed rate limitation in N 2 reduction and implies a revised minimum energetic cost of approximately 25 MgATP per N 2 reduced. Integrating these new features into the revised kinetic model provides a more complete and usable foundation for understanding nitrogenase catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Highly tunable properties in pressure-treated two-dimensional Dion–Jacobson perovskites

Significance Two-dimensional Dion–Jacobson (2D D-J) lead-halide perovskite is a cutting-edge material paradigm that has realized high-efficiency photovoltaic applications and synergetic chemical stability. With the addition of the pressure dimension, this material provides a crucial platform for studying both pressure-tailored physical properties and pressure-driven novel phenomena. Here, we demonstrate that 2D D-J perovskites experience various transitions under pressure, such as crystalline-amorphous and 2D–three-dimensional structural transformation, and the probable metallization are strongly suggested. Moreover, the fundamental changes in the material properties are observed at ambient conditions after pressure treatment, which is crucial for achieving the desired characteristics for viable applications.

36 MATERIALS SCIENCE↗

How Many Elements Matter?

Some studies of stars' multielement abundance distributions suggest at least 5–7 significant dimensions, but others show that many elemental abundances can be predicted to high accuracy from [Fe/H] and [Mg/Fe] (or [Fe/H] and age) alone. We show that both propositions can be, and are, simultaneously true. We adopt a machine-learning technique known as normalizing flow to reconstruct the probability distribution of Milky Way disk stars in the space of 15 elemental abundances measured by APOGEE. Conditioning on T eff and $\mathrm{log}\,g$ minimizes the differential systematics. After further conditioning on [Fe/H] and [Mg/Fe], the residual scatter for most abundances is σ [X/H] ≲ 0.02 dex, consistent with APOGEE's reported statistical uncertainties of ~0.01–0.015 dex and intrinsic scatter of 0.01–0.02 dex. Despite the small scatter, residual abundances display clear correlations between elements, which we show are too large to be explained by measurement uncertainties or by the finite sampling noise. We must condition on at least seven elements to reduce the correlations to a level consistent with the observational uncertainties. Our results demonstrate that cross-element correlations are a much more sensitive probe of a hidden structure than dispersion, and they can be measured precisely in a large sample even if the star-by-star measurement noise is comparable to the intrinsic scatter. We conclude that many elements have an independent story to tell, even for the mundane disk stars and elements produced by the core-collapse and Type Ia supernovae. The only way to learn these lessons is to measure the abundances directly, and not merely infer them.

79 ASTRONOMY AND ASTROPHYSICS↗