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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

THE PANCHROMATIC HUBBLE ANDROMEDA TREASURY. III. MEASURING AGES AND MASSES OF PARTIALLY RESOLVED STELLAR CLUSTERS

The apparent age and mass of a stellar cluster can be strongly affected by stochastic sampling of the stellar initial mass function (IMF), when inferred from the integrated color of low-mass clusters ({approx}<10{sup 4} M {sub Sun }). We use simulated star clusters to show that these effects are minimized when the brightest, rapidly evolving stars in a cluster can be resolved, and the light of the fainter, more numerous unresolved stars can be analyzed separately. When comparing the light from the less luminous cluster members to models of unresolved light, more accurate age estimates can be obtained than when analyzing the integrated light from the entire cluster under the assumption that the IMF is fully populated. We show the success of this technique first using simulated clusters, and then with a stellar cluster in M31. This method represents one way of accounting for the discrete, stochastic sampling of the stellar IMF in less massive clusters and can be leveraged in studies of clusters throughout the Local Group and other nearby galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Neutron dosimetry in organs of an adult human phantom using linacs with multileaf collimator in radiotherapy treatments

Purpose: To calculate absorbed doses due to neutrons in 87 organs/tissues for anthropomorphic phantoms, irradiated in position supine (head first into the gantry) with orientations anteroposterior (AP) and right-left (RLAT) with a 18 MV accelerator. Conversion factors from monitor units to {mu}Gy per neutron in organs, equivalent doses in organs/tissues, and effective doses, which permit to quantify stochastic risks, are estimated. Methods: MAX06 and FAX06 phantoms were modeled with MCNPX and irradiated with a 18 MV Varian Clinac 2100C/D accelerator whose geometry included a multileaf collimator. Two actual fields of a pelvic treatment were simulated using electron-photon-neutron coupled transport. Absorbed doses due to neutrons were estimated from kerma. Equivalent doses were estimated using the radiation weighting factor corresponding to an average incident neutron energy 0.47 MeV. Statistical uncertainties associated to absorbed doses, as calculated by MCNPX, were also obtained. Results: Largest doses were absorbed in shallowest (with respect to the neutron pathway) organs. In {mu}GyMU{sup -1}, values of 2.66 (for penis) and 2.33 (for testes) were found in MAX06, and 1.68 (for breasts), 1.05 (for lenses of eyes), and 0.94 (for sublingual salivary glands) in FAX06, in AP orientation. In RLAT, the largest doses were found for bone tissues (leg) just at the entrance of the beam in the body (right side in our case). Values, in {mu}GyMU{sup -1}, of 1.09 in upper leg bone right spongiosa, for MAX06, and 0.63 in mandible spongiosa, for FAX06, were found. Except for gonads, liver, and stomach wall, equivalent doses found for FAX06 were, in both orientations, higher than for MAX06. Equivalent doses in AP are higher than in RLAT for all organs/tissues other than brain and liver. Effective doses of 12.6 and 4.1 {mu}SvMU{sup -1} were found for AP and RLAT, respectively. The organs/tissues with larger relative contributions to the effective dose were testes and breasts, in AP, and breasts and red marrow, in RLAT. Equivalent and effective doses obtained for MAX06/FAX06 were smaller (between 2 and 20 times) than those quoted for the mathematical phantoms ADAM/EVA in ICRP-74. Conclusions: The new calculations of conversion coefficients for neutron irradiation in AP and RLAT irradiation geometries show a reduction in the values of effective dose by factors 7 (AP) and 6 (RLAT) with respect to the old data obtained with mathematical phantoms. The existence of tissues or anatomical regions with maximum absorbed doses, such as penis, lens of eyes, fascia (part of connective tissue), etc., organs/tissues that classic mathematical phantoms did not include because they were not considered for the study of stochastic effects, has been revealed. Absorbed doses due to photons, obtained following the same simulation methodology, are larger than those due to neutrons, reaching values 100 times larger as the primary beam is approached. However, for organs far from the treated volume, absorbed photon doses can be up to three times smaller than neutron ones. Calculations using voxel phantoms permitted to know the organ dose conversion coefficients per MU due to secondary neutrons in the complete anatomy of a patient.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

DiaMonD: An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions

For many problems in computational science and engineering, the so-called forward problem-solution of the underlying mathematical model to yield output quantities of interest, given input parameters--is difficult enough for frontier complex models, which are often characterized by coupled multiphysics and possibly stochastic behavior over a wide range of length and time scales. However, we face the need to move beyond the forward problem, to address what is often the ultimate goal of CS&E: decision-making. This requires us to tackle a spectrum of mathematical problems that subsume, and are thus even more difficult than, the forward problem. First, given experimental data, we wish to estimate unknown parameters characterizing a model of a natural or engineered system by solving an inverse problem. Second, we seek the optimal con figuration of the system (or experiments) by solving an optimal design problem. Third, the optimal operation of the system must be determined by solving an optimal control problem. And fourth, we must quantify uncertainties as they propagate through all of the preceding problems, from data to model inference to prediction and finally to optimal design and control. Optimal mathematical methods and algorithms for such end-to-end, data-to-decisions modeling and simulation of complex problems--requiring integrated solution of forward, inverse, optimization, and UQ problems for large, multiphysics, multiscale models--entails challenges of the highest order, while also presenting great opportunities for applied mathematics research. Unfortunately, research on forward, inverse, optimization, and UQ problems has all-too-often progressed in isolation. This has led to mathematical methods that perform well when considering the forward simulation in isolation, but are prohibitive or suboptimal or unstable when combined with other methods within the framework of inversion, optimization, or UQ. The reverse is also true: general-purpose methods developed within the inversion, optimization, and UQ fields often become prohibitive when applied to complex CS&E problems since they do not exploit their structure. DiaMonD is a multi-institutional DOE MMICC effort that aims to address the challenges of end-to-end, data-to-decisions modeling and simulation for complex CS&E problems in a unifi ed, systematic, and integrated fashion. Institutions involved are Colorado State, Florida State, Los Alamos, MIT, Oak Ridge, Stanford, and UT-Austin. The goals of DiaMonD are (1) to develop advanced mathematical methods and analysis for multimodel, multiphysics, multiscale model problems driven by frontier DOE applications, including those in subsurface energy and environmental flows, materials for energy storage and conversion, and ice sheet dynamics; (2) to create theory and algorithms for integrated inversion, optimization, and uncertainty quantification for these complex problems; and (3) to disseminate the philosophy of an integrated end-to-end, data-to-decisions approach to modeling and simulation of complex problems to the broader applied math and computational science communities through workshops and other outreach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Pseudoreversible Normalizing Flow for Stochastic Dynamical Systems with Various Initial Distributions

Here, we present a pseudoreversible normalizing flow method for efficiently generating samples of the state of a stochastic differential equation (SDE) with various initial distributions. The primary objective is to construct an accurate and efficient sampler that can be used as a surrogate model for computationally expensive numerical integration of SDEs, such as those employed in particle simulation. After training, the normalizing flow model can directly generate samples of the SDE’s final state without simulating trajectories. The existing normalizing flow model for SDEs depends on the initial distribution, meaning the model needs to be retrained when the initial distribution changes. The main novelty of our normalizing flow model is that it can learn the conditional distribution of the state, i.e., the distribution of the final state conditional on any initial state, such that the model only needs to be trained once and the trained model can be used to handle various initial distributions. This feature can provide a significant computational saving in studies of how the final state varies with the initial distribution. Additionally, we propose to use a pseudoreversible network architecture to define the normalizing flow model, which has sufficient expressive power and training efficiency for a variety of SDEs in science and engineering, e.g., in particle physics. We provide a rigorous convergence analysis of the pseudoreversible normalizing flow model to the target probability density function in the Kullback–Leibler divergence metric. Numerical experiments are provided to demonstrate the effectiveness of the proposed normalizing flow model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A backward Monte-Carlo method for time-dependent runaway electron simulations

Kinetic descriptions of runaway electrons (REs) are usually based on Fokker-Planck models that determine the probability distribution function of REs in 2-dimensional momentum space. Despite the simplification involved, the Fokker-Planck equation can rarely be solved analytically and direct numerical approaches [e.g., continuum and particle-based Monte Carlo (MC)] can be time consuming, especially in the computation of asymptotic-type observables including the runaway probability, the slowing-down and runaway mean times, and the energy limit probability. In this study, we present a novel backward MC approach to these problems based on backward stochastic differential equations that describe the dynamics of the runaway probability by means of the Feynman-Kac theory. The key ingredient of the backward MC algorithm is to place all the particles in a runaway state and simulate them backward from the terminal time to the initial time. As such, our approach can provide much faster convergence than direct MC methods (by significantly reducing the number of particles required to achieve a prescribed accuracy) while at the same time maintaining the advantages of particle-based methods (compared to continuum approaches). The proposed algorithm is unconditionally stable and can be parallelized as easy as the direct MC method, and its extension to dimensions higher than two is straightforward, thus paving the way for conducting large-scale RE simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB source code.

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

Modeling Stochastic Variability in Multiband Time-series Data

In preparation for the era of time-domain astronomy with upcoming large-scale surveys, we propose a state-space representation of a multivariate damped random walk process as a tool to analyze irregularly-spaced multifilter light curves with heteroscedastic measurement errors. We adopt a computationally efficient and scalable Kalman filtering approach to evaluate the likelihood function, leading to maximum O(k 3 n) complexity, where k is the number of available bands and n is the number of unique observation times across the k bands. This is a significant computational advantage over a commonly used univariate Gaussian process that can stack up all multiband light curves in one vector with maximum O(k 3 n 3 ) complexity. Using such efficient likelihood computation, we provide both maximum likelihood estimates and Bayesian posterior samples of the model parameters. Three numerical illustrations are presented: (i) analyzing simulated five-band light curves for a comparison with independent single-band fits; (ii) analyzing five-band light curves of a quasar obtained from the Sloan Digital Sky Survey Stripe 82 to estimate short-term variability and timescale; (iii) analyzing gravitationally lensed g- and r-band light curves of Q0957+561 to infer the time delay. Two R packages, Rdrw and timedelay, are publicly available to fit the proposed models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Growing grasses in unprofitable areas of US Midwest croplands could increase species richness

The US has large potential to grow perennial energy crops, but because these crops are rarely grown in current agricultural landscapes, it is unclear how biodiversity may be affected. Over time, as agriculture has increased, many grassland species have declined. In addition, not all agricultural land is profitable for growing annual crops. Unprofitable areas were responsible for a loss of approximately $110 million USD per year from 2013 to 2016. Based on this, we want to know how converting less-profitable portions of agricultural fields to switchgrass, a native prairie grass, would influence species occurrence. To address this question, we developed an alternative landscape in which clustered corn/soy acres with a low return on investment (ROI) were replaced with grassland. We also developed and validated species distribution models to predict changes in species occurrence for 28 avian species in Iowa in response to landscape management. Furthermore, we compared results for three different models: Random forest (RF), Stochastic gradient boosting (GBM), and Neural network (Nnet) and found that all models performed well and predicted similar species distribution. Predicted species richness increased by 3.66% (RF), 2.79% (GBM), and 7.51% (Nnet) when we simulated a change in management for ~3% of Iowa's low ROI corn/soybean areas to grassland. If harvested, these areas could generate approximately 7.6 million dry tons/year of switchgrass for bioenergy, thereby increasing farmers earnings. Unprofitable areas tended to occur along streams, which suggest that incorporating partially harvested riparian buffers can benefit avian biodiversity, while improving water quality and reducing unnecessary costs for farmers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

TESTING THE PROPAGATING FLUCTUATIONS MODEL WITH A LONG, GLOBAL ACCRETION DISK SIMULATION

The broadband variability of many accreting systems displays characteristic structures; log-normal flux distributions, root-mean square (rms)-flux relations, and long inter-band lags. These characteristics are usually interpreted as inward propagating fluctuations of the mass accretion rate in an accretion disk driven by stochasticity of the angular momentum transport mechanism. We present the first analysis of propagating fluctuations in a long-duration, high-resolution, global three-dimensional magnetohydrodynamic (MHD) simulation of a geometrically thin ( h / r ≈ 0.1) accretion disk around a black hole. While the dynamical-timescale turbulent fluctuations in the Maxwell stresses are too rapid to drive radially coherent fluctuations in the accretion rate, we find that the low-frequency quasi-periodic dynamo action introduces low-frequency fluctuations in the Maxwell stresses, which then drive the propagating fluctuations. Examining both the mass accretion rate and emission proxies, we recover log-normality, linear rms-flux relations, and radial coherence that would produce inter-band lags. Hence, we successfully relate and connect the phenomenology of propagating fluctuations to modern MHD accretion disk theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Mesoscale to Microscale Coupling for a Wind Ramp Case over Complex Terrain

Within the wind energy community, it has become increasingly important to simulate realistic weather events at high fidelity in order to improve wind turbine design, wind farm efficiency, and power forecasting. One of the major difficulties in simulating atmospheric events with numerical models at high fidelity is in accurately transitioning from the mesoscale to the microscale. The mesoscale flow, when input into the large-eddy simulation (LES) domain, will be free of resolved turbulence; needing sufficient time and space (known as fetch) for resolved-scale turbulence to develop. In order to reduce this fetch, several methods exist in which the temperature field, wind field, or both, are stochastically perturbed in order to accelerate the generation of turbulence. However, for cases involving complex terrain, it remains unclear if these perturbation processes are necessary, and if the interaction of the flow over the terrain, alone, is sufficient to generate adequate turbulence. In this study, a wind ramp event observed at the National Wind Technology Center (NWTC) outside of Boulder, CO is simulated first with a mesoscale model and then, using the simulated mesoscale solution as initial and boundary conditions, within a microscale LES solver. The mesoscale solution generated by the Weather Research and Forecasting (WRF) model accurately captures the wind ramp event with only a slight temporal shift and a small temperature bias when compared to the meteorological towers in the NWTC site. This information is then taken as the initial and boundary conditions within the Simulator for Wind Farm Applications (SOWFA) microscale LES model with varying terrain inputs. These inputs include the high-resolution (roughly 30 m grid spacing) terrain data from the Shuttle Radar Topography Mission (SRTM) (Figure 1a), as well as, three intermediate terrain resolution data sets produced by applying a uniform convolution window to the SRTM data with varying window sizes (Figure 1b-d). These are compared to the WRF terrain data interpolated to the high-resolution microscale grid (Figure 1e) in order to determine the impact of low-resolution (about 1 km grid spacing) terrain data on turbulence generation. The wind field is compared at several heights and distances along the dominant wind flow axis between each of the terrain cases. It is found that the development of turbulence across the domain is accelerated as terrain information increases in fidelity. Further, because this ramp event at the location of interest is largely influenced by the interaction of the short-wave trough with the terrain, as the topographic information decreases in fidelity the accuracy of the ramp event is decreased. To make generalizations and describe the benefits and shortcomings of this approach, several of the existing perturbation techniques are employed and compared to that of turbulence generation through topographic features.

17 WIND ENERGY↗
DOE OSTI2022

First-collision source treatment for ray effect mitigation in discrete-ordinate radiation transport solutions

Deterministic transport codes play a fundamental role in the modelling and simulation of neutron transport. One of the most common deterministic methods is the method of discrete ordinates, also known as the S method. While offering significant advantages over other deterministic methods or stochastic methods like Monte Carlo, the method of discrete ordinates suffers from non-physical artifacts in its local solution due to its discretization of angle. These artifacts, referred to as ray effects because of their ray-like appearance, tend to be worse in problems with small sources in areas with little scattering. Significant effort has gone into developing methods to mitigate ray effects, such as the first-collision source treatment, which separates the angular flux into the uncollided and collided fluxes and solving them using non-traditional techniques such as ray tracing. One such code capable of doing this is Lawrence Livermore National Laboratory's deterministic transport code ARDRA. Current ray tracing methods typically trace to a set of points inside a zone to compute an overall flux. However, this approach has significant drawbacks, such as a low order of convergence and not being conservative. Therefore, a new method has been developed that traces instead to a set of points on each of a zone's surfaces and computing the currents, before using these to obtain the flux. A comparison between these two ray tracing methods showed significant advantages to the new surface method, including inherent conservation, a higher convergence rate, and an increase in calculable information like leakage. This work performed under the auspices of the U.S. Department of Energy by Lawrence Liver- more National Laboratory under Contract DE-AC52-07NA27344. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2012

A Two-Step Approach to Uncertainty Quantification of Core Simulators

For the multiple sources of error introduced into the standard computational regime for simulating reactor cores, rigorous uncertainty analysis methods are available primarily to quantify the effects of cross section uncertainties. Two methods for propagating cross section uncertainties through core simulators are the XSUSA statistical approach and the “two-step” method. The XSUSA approach, which is based on the SUSA code package, is fundamentally a stochastic sampling method. Alternatively, the two-step method utilizes generalized perturbation theory in the first step and stochastic sampling in the second step. The consistency of these two methods in quantifying uncertainties in the multiplication factor and in the core power distribution was examined in the framework of phase I-3 of the OECD Uncertainty Analysis in Modeling benchmark. With the Three Mile Island Unit 1 core as a base model for analysis, the XSUSA and two-step methods were applied with certain limitations, and the results were compared to those produced by other stochastic sampling-based codes. Based on the uncertainty analysis results, conclusions were drawn as to the method that is currently more viable for computing uncertainties in burnup and transient calculations.

Yankov, Artem↗
DOE OSTI2022

A Kinetic Model for Predicting Trace Gas Uptake and Reaction

A model is developed to describe trace gas uptake and reaction with applications to aerosols and microdroplets. Gas uptake by the liquid is formulated as a coupled equilibria that links gas, surface, and bulk regions of the droplet or solution. Previously, this framework was used in explicit stochastic reaction-diffusion simulations to predict the reactive uptake kinetics of ozone with droplets containing aqueous aconitic acid, maleic acid, and sodium nitrite. With the use of prior data and simulation results, a new equation for the uptake coefficient is derived, which accounts for both surface and bulk reactions. Lambert W functions are used to obtain closed form solutions to the integrated rate laws for the multiphase kinetics; similar to previous expressions that describe Michaelis-Menten enzyme kinetics. Together these equations couple interface and bulk processes over a wide range of conditions and do not require many of the limiting assumptions needed to apply resistor model formulations to explain trace gas uptake and reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stochastic representation and conditioning of process-based geological model by deep generative and recognition networks

Accurate and realistic geological modeling is the core of oil and gas development and production. In recent years, process-based methods are developed to produce highly realistic geological models by simulating the physical processes that reproduce the sedimentary events and develop the geometry. However, the complex dynamic processes are extremely expensive to simulate, making process-based models difficult to be conditioned to field data. In this work, we propose a comprehensive generative adversarial network framework as a machine-learning-assisted approach for mimicking the outputs of process-based geological models with fast generation. The main objective of our work is to obtain a continuous parametrization of the highly realistic process-based geological models which enables us to calibrate the models and condition the models to data. Numerical results are presented to illustrate the capability of our proposed methodology.

58 GEOSCIENCES↗
DOE OSTI2011

Stochastic statistical theory of nucleation and evolution of nano-sized precipitates in alloys with application to precipitation of copper in iron

A consistent and computationally efficient stochastic statistical approach (SSA) is developed to study the kinetics of nucleation and evolution of nano-sized precipitates in alloys. To increase the accuracy of the method, many refinements of the previous simplified versions of this approach have been made. We consider a realistic vacancy-mediated exchange kinetics rather than the simplified direct-atomic-exchange model; use quantitative, cluster statistical methods rather than simple mean-field-type approximations; allow strong concentration and temperature dependences of generalized mobilities in the resulting kinetic equations; consider realistic alloy models based on first-principle calculations, and so on. We also introduce the 'maximum thermodynamic gain' principle to determine the key kinetic parameter of the SSA, the characteristic length of local equilibrium in the course of the nucleation process. For several realistic models of iron-copper alloys studied, the results of the SSA-based simulations of precipitation kinetics made in this work agree well with the kinetic Monte Carlo simulation results for all main characteristics of the microstructure. The approach developed is also used to study the kinetics of nucleation and changes in microstructural evolution under variations of temperature or concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

FORCE-DISPATCHES Integration - Initial Demonstration

Integrated energy systems (IES) combine, in mutually beneficial ways, power from variable renewable energy sources and nuclear power plants (NPP) to improve economic viability under uncertain market and weather conditions. The open-source Framework for Optimization of Resources and Economics (FORCE) tool suite, developed at Idaho National Laboratory (INL), has enabled comprehensive modeling and simulation of IES. The capabilities within FORCE include grid portfolio optimization through the Holistic Energy Resource Optimization Network (HERON) and the transient process model analysis library HYBRID, among others. Continuous efforts and investments from the IES programs have been made to expand and improve the versatility of the FORCE toolset in fiscal year 2022. Code-coupling and cross-tool communication have been important methods for improving this versatility. This report focuses on an additional workflow in the HERON tool for capacity and dispatch stochastic optimization through integration with the external tool Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES). DISPATCHES was primarily developed by the National Energy Technology Laboratory, in collaboration with other national laboratories, which included INL, universities, and industry partners. It is coupled to a library of algebraic models for specific plant components, and to a framework for stochastic optimization different from that provided in the current Risk Analysis Virtual Environment (RAVEN)-running-RAVEN algorithm in HERON. HERON currently conducts stochastic optimization via an outer-inner loop: it optimizes over variable capacity on the outer loop, and at each step within the capacity parameter space, conducts an inner optimization over scenarios (of market signals, demand, and/or weather patterns) and hourly dispatch throughout a user-specified number of years. On the other hand, DISPATCHES conducts stochastic optimization via an “all-at-once” strategy in which capacity variables are optimized at the same level as dispatch variables, as all scenarios are considered at once. The latter method works especially well for projects of limited size and project length, as the necessary computational power and memory increases with the number of variables and scenarios. The new capability to use the DISPATCHES workflow in HERON enhances standalone simulations by leveraging FORCE tools—namely, the economic metrics from the Tool for Economic Analysis (TEAL) and reduced-order model (ROM) sampling from RAVEN. The initial demonstration of the DISPATCHES workflow simulates an existing nuclear-case flowsheet within the DISPATCHES repository—this models a NPP with a secondary revenue stream for hydrogen production. Electrical output from the plant is converted to hydrogen via a proton-exchange membrane (PEM) electrolyzer, hydrogen tanks are used for storage, and an additional turbine is added for hydrogen combustion. Continued work regarding this FORCE-DISPATCHES integration will include automatic generation of DISPATCHES models from HERON inputs, offering analysts the option of using either the RAVEN-runsRAVEN or DISPATCHES workflow to solve technoeconomic optimization problems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Modeling and simulation of offshore wind farm O&M processes

This paper describes a holistic approach to operation and maintenance (O&M) processes in the domain of offshore wind farm power generation. The acquisition and process visualization is followed by a risk analysis of all relevant processes. Hereafter, a tool was designed, which is able to model the defined processes in a BPMN 2.0 notation, as well as connect and simulate them. Furthermore, the notation was enriched with new elements, representing other relevant factors that were, to date, only displayable with much higher effort. In that regard a variety of more complex situations were integrated, such as for example new process interactions depending on different weather influences, in which case a stochastic weather generator was combined with the business simulation or other wind farm aspects important to the smooth running of the offshore wind farms. In addition, the choices for different methodologies, such as the simulation framework or the business process notation will be presented and elaborated depending on the impact they had on the development of the approach and the software solution. - Highlights: • Analysis of operation and maintenance processes of offshore wind farms • Process modeling with BPMN 2.0 • Domain-specific simulation tool.

54 ENVIRONMENTAL SCIENCES↗