Light Speed Grand Challenge RF Thrust Meeting: Mission Scale Simulations.
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Vlasov–Fokker–Planck simulation codes occupy an important niche in modeling laser-produced plasmas, since they are well suited to studying the effect of collisions on electron kinetic phenomena, especially energy transport. One of the most important elements of energy transport is the absorption of laser light by the plasma; however, simulating this in detail requires resolving oscillations of the laser light, whose characteristic timescale is orders of magnitude shorter than the simulation time needed to study transport physics. For this reason, most Vlasov–Fokker–Planck codes used to study electron transport in laser plasmas rely on simplified models of the laser–plasma coupling. Their underlying assumptions nominally preclude their use for modeling laser light having short-scale structure in space or time, such as broadband lasers. In this work, we derive a more general computational framework suitable for arbitrarily structured laser fields. Furthermore, our approach is based on an extended set of Vlasov–Fokker–Planck equations that separately solve for the low- and high-frequency plasma response. We implement these extended Vlasov–Fokker–Planck equations in the spherical harmonic code K2 and demonstrate the performance of the method on several laser absorption test problems, with particular attention to the judicious selection of time steps, time integrators, and spherical harmonic truncation, according to the intensity and spectrum of the laser light under consideration. Comparison with the widely used Langdon absorption operator shows the Langdon operator performs remarkably well for predicting laser heating in the simple cases considered here, even in situations that would seem to violate its underlying assumptions.
We have investigated the feasibilities and accuracies of the identifications of RR Lyrae stars and quasars from the simulated data of the Multi-channel Photometric Survey Telescope (Mephisto) W Survey. Based on the variable sources light curve libraries from the Sloan Digital Sky Survey (SDSS) Stripe 82 data and the observation history simulation from the Mephisto-W Survey Scheduler, we have simulated the uvgriz multi-band light curves of RR Lyrae stars, quasars and other variable sources for the first-year observation of Mephisto W Survey. We have applied the ensemble machine learning algorithm Random Forest Classifier (RFC) to identify RR Lyrae stars and quasars, respectively. We build training and test samples and extract ~150 features from the simulated light curves and train two RFCs respectively for the RR Lyrae star and quasar classification. We find that, our RFCs are able to select the RR Lyrae stars and quasars with remarkably high precision and completeness, with purity = 95.4% and completeness = 96.9% for the RR Lyrae RFC and purity = 91.4% and completeness = 90.2% for the quasar RFC. In conclusion, we have also derived relative importances of the extracted features utilized to classify RR Lyrae stars and quasars.
A fission time projection chamber (fission-TPC) was developed to provide precise neutron-induced fission measurements for several major actinides. As fission fragments lose energy in one of the gas volumes of the fission-TPC, energy loss information is captured and may be used to determine fission product yields as the stopping power of an ion is dependent on the atomic number. The work presented here demonstrates the ability to apply machine learning techniques for Bragg curve classification. A set of one million energy loss curves for 24 different fission-fragment elements was generated using common stopping power software. A ResNet architecture optimized for 1D data was used to train, test, and validate a model for light and heavy fission fragments using the simulated data. The resultant classification accuracy for the light and heavy fragments indicates that this could be a viable method for elemental classification of data from the fission-TPC.
Bacteriophytochromes (BphPs) are photoreceptors that regulate a wide range of biological mechanisms via red light–absorbing (Pr)–to–far-red light–absorbing (Pfr) reversible photoconversion. The structural dynamics underlying Pfr-to-Pr photoconversion in a liquid solution phase are not well understood. We used time-resolved x-ray solution scattering (TRXSS) to capture light-induced structural transitions in the bathy BphP photosensory module of Pseudomonas aeruginosa. Kinetic analysis of the TRXSS data identifies three distinct structural species, which are attributed to lumi-F, meta-F, and Pr, connected by time constants of 95 μs and 21 ms. Structural analysis based on molecular dynamics simulations shows that the light activation of PaBphP accompanies quaternary structural rearrangements from an “II”-framed close form of the Pfr state to an “O”-framed open form of the Pr state in terms of the helical backbones. This study provides mechanistic insights into how modular signaling proteins such as BphPs transmit structural signals over long distances and regulate their downstream biological responses.
We leverage the extension of the generation of mortar segment meshes to three dimensions in MOOSE’s framework to extend thermomechanical modeling capabilities to problems with three dimensions. A modular approach to gap heat transfer physics using the mortar finite element method was created and documented, mechanical contact was extended to three dimensions—including frictional behavior, performance and ease of use were improved, and steps towards scalability of solid mechanics problems involving contact were taken. Many of these new developments are demonstrated in the simulation of 3D light-water reactor (LWR) problems, where the thermomechanical interface problem is solved using the mortar finite element method. Usage of the mortar framework has improved convergence in 2D problems and has enabled employing friction in 3D problems, of which we show results of a short, local stack of 3D pellets. Consequently, the benefits of mortar in terms of solution convergence and quality are extended to three dimensions. Section 2 discusses fundamental developments that enabled the simulation of practical mortar problems in three dimensions and other general improvements, including the reduction of the derivative container size, the modification of dual basis computations when edge dropping (lack of secondary element projection) takes place, the improvement of conditioning when employing the VCP in-edge dropping conditions, and code usability and quality improvements. These latter code enhancements include the migration of tests using “old” mortar contact constraints to using dual mortar with a semi-smooth Newton solution strategy and the reuse of lower dimensional domains for straightforwardly setting up a mortar thermomechanical LWR problem, i.e. the MOOSE action is employed for mechanical contact and the thermal LWR action is employed to capture the gas conductance, contact, and radiation components of gap heat transfer physics. Independently of the mortar LWR thermal action, we developed a modular approach to gap heat transfer that resides in MOOSE and can be leveraged, e.g., in metallic fuel problems. This approach, whose code design based on MOOSE’s user objects to model specific physics was proposed by the maintenance activity, is detailed in Section 3. Based on the dual mortar finite element method, the frictional contact constraints were extended to three dimensions. A block sheared in two directions in and out of contact with a rigid plane is employed in Section 4 to show the way the approach handles changes in frictional states (e.g. stick to slip) within a competitive number of Newton iterations. Equations and numerical results on the use of the VCP with Cartesian Lagrange multipliers, whose combination enables their direct condensation, are described in Section 5.3. Two-dimensional and three-dimensional BISON LWR simulations are discussed in Section 6. Particularly, a stack of five eccentric pellets with a surface defect is simulated and the effect of pellet-cladding friction is assessed. Finally, conclusions are outlined in Section 7.
Abstract Understanding propagation of scintillation light is critical for maximizing the discovery potential of next-generation liquid xenon detectors that use dual-phase time projection chamber technology. This work describes a detailed optical simulation of the DARWIN detector implemented using Chroma, a GPU-based photon tracking framework. To evaluate the framework and to explore ways of maximizing efficiency and minimizing the time of light collection, we simulate several variations of the conventional detector design. Results of these selected studies are presented. More generally, we conclude that the approach used in this work allows one to investigate alternative designs faster and in more detail than using conventional Geant4 optical simulations, making it an attractive tool to guide the development of the ultimate liquid xenon observatory.
The U.S. Department of Energy (DOE) has developed the Framework model to simulate fuel cell-based light-duty vehicle operation for various hydrogen storage systems. This transient model simulates the performance of the storage system, fuel cell, and vehicle for comparison to DOE's Technical Targets using four drive cycles. Metal hydride hydrogen storage models have been developed for the Framework model. Despite the utility of this model, it requires that material researchers input system design specifications that cannot be easily estimated. To confront this challenge, a design tool has been developed that allows researchers to directly enter physical and thermodynamic metal hydride properties into a simple sizing module that then estimates the systems parameters required to run the storage system model. This design tool can also be used as a standalone MS Excel model to estimate the storage system mass and volume outside of Framework and compare it to the DOE Technical Targets. This model will be explained and exercised with existing hydrogen storage materials.
We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.
Screening microalgae strains under static light and temperature flask conditions cannot directly quantify the biomass productivities of algae growing in the dynamically fluctuating light and temperature conditions of outdoor ponds. In this effort, we describe a testing pipeline that screens for productivity under climate simulated conditions. A validated, miniaturized Laboratory Environmental Algae Pond Simulator (mini-LEAPS) photobioreactor was used to determine optimal medium salinities and biomass productivities of cold-tolerant microalgae collected from Arctic, subarctic, Antarctic, and subalpine habitats. Strains characterized in this effort include: Chlorella antarctica UTEX1959, Chlorella sp. UTEXSNO69, Chloromonas rosae UTEXSNO11, Phaeodactylum tricornutum UTEX646, and Stichococcus minutus CCALA727. Observed productivities of the characterized strains ranged from 1.74 ± 0.25 to 8.18 ± 0.81 g m –2 day –1 (as ash-free dry weight). For each strain, a temperature tolerance profile was generated to identify the most appropriate season (s) for cultivation. The two most promising strains, Chlorella sp. UTEX SNO69 and P. tricornutum UTEX646, were tested alongside the DISCOVR winter benchmark strain Monoraphidium minutum 26B-AM in outdoor open ponds at the PNNL Algae Testbed (PAT) in Arizona. Further, under cold-season outdoor pond conditions, Chlorella sp. UTEXSNO69 achieved average areal biomass productivities of 8.21 ± 0.50 g m –2 day –1 , not significantly different from that of the benchmark strain (8.52 ± 0.43 g m –2 day –1 , p > 0.05). Under spring outdoor pond conditions, P. tricornutum UTEX646 achieved average areal biomass productivities 10.34 ± 0.27 g m –2 day –1 , not significantly different from that of the benchmark (10.07 ± 0.50 g m –2 day –1 ) under the tested conditions (p > 0.05). The streamlined pipeline was thus demonstrated to successfully characterize productive microalgae strains for outdoor deployment by weeding out algae strains that were not productive under the tested dynamic light and temperature conditions.
Here, we develop a method to simulate the excitonic dynamics of realistic photosynthetic light harvesting systems, including non-Markovian coupling to phonon degrees of freedom, under excitation by N-photon Fock state pulses. This method combines the input–output and the hierarchical equations of motion formalisms into a double hierarchy of density matrix equations. We show analytically that under weak field excitation relevant to natural photosynthesis conditions, an N-photon Fock state input and a corresponding coherent state input give rise to equal density matrices in the excited manifold. However, an N-photon Fock state input induces no off-diagonal coherence between the ground and excited subspaces, in contrast with the coherences created by a coherent state input. We derive expressions for the probability to absorb a single Fock state photon with or without the influence of phonons. For short pulses (or, equivalently, wide bandwidth pulses), we show that the absorption probability has a universal behavior that depends only upon a system-dependent effective energy spread parameter Δ and an exciton–light coupling constant Γ. This holds for a broad range of chromophore systems and for a variety of pulse shapes. We also analyze the absorption probability in the opposite long pulse (narrow bandwidth) regime. We then derive an expression for the long time emission rate in the presence of phonons and use it to study the difference between collective vs independent emission. Finally, we present a numerical simulation for the LHCII monomer (14-mer) system under single photon excitation that illustrates the use of the double hierarchy equations.
In a plasma, the ponderomotive force of an inhomogeneous electromagnetic field expels plasma from regions of high intensity. When a laser propagates through a plasma, this force creates density wells that subsequently modify the index of refraction. The beam refracts and focuses into these wells and may filament. In extreme cases, the laser beam will spray due to increasing angular divergence of the beam. The threshold for ponderomotive self-focusing is well established for isolated laser hotspots or speckles. Here, we define a practical threshold for characterizing the filamentation of thousands of speckles that are found in the focal plane of high-power laser beams spatially smoothed with random phase plates as used at high energy and power laser facilities studying inertial confinement fusion. This threshold is tested against three-dimensional simulations of speckled laser light propagating through plasma. Four metrics are applied to assess filamentation: the fraction of power above five times the average intensity, an effective f-number, the mean-squared perpendicular wavenumber, and the fraction of rarefied density with deviation from the initial density exceeding | δn/ n| = 0.1. The speckled beams studied are generated by random phase plates, both with and without additional polarization smoothing, in a parameter regime of relevance to indirect drive experiments. While filamentation has been discussed extensively in the literature, we believe this to be the first published simulation study with three-dimensional nonlinear hydrodynamics that addresses the onset threshold of ponderomotive filamentation and establishes the lengths and time scales necessary to reach a statistical steady state.
Plant functional traits determine vegetation responses to environmental variation, but variation in trait values is large, even within a single site. Likewise, uncertainty in how these traits map to Earth system feedbacks is large. We use a vegetation demographic model (VDM), the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), to explore parameter sensitivity of model predictions, and comparison to observations, at a tropical forest site: Barro Colorado Island in Panama. We define a single 12-dimensional distribution of plant trait variation, derived primarily from observations in Panama, and define plant functional types (PFTs) as random draws from this distribution. We compare several model ensembles, where individual ensemble members vary only in the plant traits that define PFTs, and separate ensembles differ from each other based on either model structural assumptions or non-trait, ecosystem-level parameters, which include (a) the number of competing PFTs present in any simulation and (b) parameters that govern disturbance and height-based light competition. While single-PFT simulations are roughly consistent with observations of productivity at Barro Colorado Island, increasing the number of competing PFTs strongly shifts model predictions towards higher productivity and biomass forests. Different ecosystem variables show greater sensitivity than others to the number of competing PFTs, with the predictions that are most dominated by large trees, such as biomass, being the most sensitive. Changing disturbance and height-sorting parameters, i.e., the rules of competitive trait filtering, shifts regimes of dominance or coexistence between early- and late-successional PFTs in the model. Increases to the extent or severity of disturbance, or to the degree of determinism in height-based light competition, all act to shift the community towards early-successional PFTs. In turn, these shifts in competitive outcomes alter predictions of ecosystem states and fluxes, with more early-successional-dominated forests having lower biomass. It is thus crucial to differentiate between plant traits, which are under competitive pressure in VDMs, from those model parameters that are not and to better understand the relationships between these two types of model parameters to quantify sources of uncertainty in VDMs.
This paper presents a study that applied the Monte Carlo code SHIFT to calculate the radiological environment within a detailed Molten Salt Breeder Reactor (MSBR) model. It represents one of the first applications of the SHIFT code in stand-alone simulations for non-light water reactors to help demonstrate the code's potential uses in the design, licensing, and operation of advanced reactors. The radiological conditions of the MSBR were modeled when the reactor is at two different operation modes: normal full power and a drained state. The Forward Weighted-Consistent Adjoint Driven Importance Sampling (FW-CADIS) hybrid method in SHIFT was applied successfully to calculate the ex-core neutron and gamma dose rates for the MSBR at full power. Neutron and gamma dose rates within the drain cell were also calculated for the MSBR at the drained state by integrating the source terms obtained from an ORIGEN-S depletion calculation into the SHIFT simulation. The results indicate that in the drained state, the delayed gammas from the depleted fuel salt are the main contributors to the dose rates. (authors)
In San Francisco Bay (SFB), light availability is largely determined by the concentration of suspended particulate matter (SPM) in the water column. SPM exhibits substantial variation with time, depth, and location. To study how SPM influences light and phytoplankton growth, we coupled a sediment transport model with a hydrodynamic model and a biogeochemical model. The coupled models were used to simulate conditions for the year of 2011 with a focus on northern SFB. For comparison, two simulations were conducted with ecosystem processes driven by SPM concentrations supplied by the sediment transport model and by applying a constant SPM concentration of 20 mg l –1 . The sediment transport model successfully reproduced the general pattern of SPM variation in northern SFB, which improved the chlorophyll-a simulation resulting from the biogeochemical model, with vertically integrated primary productivity varying greatly, from 40 g[C] m –2 year –1 over shoals to 160 g[C] m –2 year –1 in the deep channel. Primary productivity in northern SFB is influenced by euphotic zone depth ( Ze ). Our results show that Ze in shallow water regions (<2 m) is mainly determined by water depth, while Ze in deep water regions is controlled by SPM concentration. As a result, Ze has low (high) values in shallow (deep) water regions. Large (small) differences in primary productivity exist between the two simulations in deep (shallow) water regions. Furthermore, we defined a new parameter F light for “averaged light limitation” in the euphotic zone. The averaged chlorophyll-a concentration in the euphotic zone and F light share a similar distribution such that both have high (low) values in shallow (deep) water regions. Our study demonstrates that light is a critical factor in regulating the phytoplankton growth in northern SFB, and a sediment transport model improves simulation of light availability in the water column.
The generation of high-order neutron scattering cross sections consistent with high-fidelity simulations remains an area of active research. Popular options include generating cross sections from continuous energy Monte Carlo calculations or generating cross sections from a deterministic neutron transport calculation with high-fidelity tabulated cross sections. Both options present challenges. Monte Carlo simulations can naturally process continuous energy cross section data and allow for the general description of anisotropic neutron scattering given a scattering law. However, Monte Carlo simulations are inherently related to particle weighting and it has been suggested that this may be unacceptable for generating high-order neutron scattering cross sections. Deterministic neutron transport calculations can easily calculate high-order moments of the flux to appropriately calculate higher-order neutron scattering cross sections but are generally limited by discretization of space, energy, and angle. In this work, the trade-offs between generation of high-order neutron scattering cross sections via Monte Carlo and deterministic neutron transport methods are investigated. The methods implemented in the Monte Carlo computer program Serpent and the deterministic fast reactor neutron cross section generator MC2-3 are compared. Cross sections resulting from these methods are used in Rattlesnake, a deterministic neutron transport code developed by Idaho National Laboratory (INL), and results are compared to a reference continuous energy Monte Carlo calculation. Whereas previous work investigating the effects of anisotropic neutron scattering has focused on light water reactor (LWR) simulations, this work focuses on high-order neutron scattering cross sections as they relate to fast reactor simulations. To investigate the consequences of the Serpent and MC2-3 methodologies, a test problem is developed. The test problem is a one-dimensional geometry with fast reactor materials designed to demonstrate deep penetration and exacerbate the effects of high-order neutron scattering. Based on the results of the deep penetration test problem, it is concluded that P3 neutron scattering cross sections are sufficient to describe anisotropic scattering in fast reactor materials. Any neutron scattering of order higher than P3 offers negligible change in the eigenvalue of the test problem. Additionally, it is determined that the methodology as implemented in Serpent is applicable for generating high-order neutron scattering cross sections through at least P3 in fast reactor materials.
Mención Internacional en el título de doctorDeep-learning methods are playing a crucial role in numerous scientific and industrialapplications. Over the past two decades, these techniques have helped in the collection,reconstruction, and analysis of large data samples in particle physics experiments. Themain topic of this PhD research is the study of deep-learning techniques in long-baselineneutrino oscillation experiments. Neutrinos are mysterious light elementary particles,and their investigation is essential to shed light on some of the remaining open questionsin physics. The work presented here describes an algorithm based on a convolutionalneural network developed to provide highly accurate and efficient selections of electronneutrino and muon neutrino interactions in the Deep Underground Neutrino Experiment(DUNE). With this algorithm, the electron neutrino (antineutrino) selection efficiencypeaks at 90% (94%) and exceeds 85% (90%) for reconstructed neutrino energies between2-5 GeV. The selection efficiency for muon neutrino (antineutrino) interactions is foundto have a maximum of 96% (97%) and exceeds 90% (95%) efficiency for reconstructedneutrino energies above 2 GeV. When considering all electron neutrino and antineutrinointeractions as signal (both those appearing from oscillations and those intrinsic tothe beam), a selection purity of 90% is achieved. These event selections are criticalto maximise the sensitivity of the experiment to CP-violating effects, key to furtherunderstand the matter-antimatter asymmetry of the Universe.In high-energy physics experiments, deep learning has also been explored for producingfast simulations and physically-motivated manipulations of simulated images. Some ofthose simulations, such as the light production and detection, are very computationallyexpensive and require novel methods to produce the necessary samples while controllingthe varied underlying physics model parameters. To do so, we invented the model-assistedgenerative adversarial network (MAGAN), first validated on simple generic case studiesand then successfully applied to the DUNE photon-detector simulation.Moreover, we also developed graph neural networks for 3D-voxel classification ofambiguities and optical crosstalk for a different particle physics experiment, most preciselyfor the proposed SuperFGD. This novel 3D-granular plastic-scintillator neutrino detectorwill be used to upgrade the near detector of the T2K neutrino oscillation experiment, and our method reports efficiencies and purities of 94-96% per event in the classificationof particle track voxels.Due to the growth and complexity of deep neural networks, researchers have beeninvestigating techniques to train those networks in a more computationally-efficient way.Many efforts have been made by the community to optimise deep-learning models byparallelising or distributing their training computation across multiple devices. In thisthesis, we study an approach based on data locality for those neural networks that cannotbenefit from scaling their computation due to a significant bottleneck in the data I/O.The research also includes a detailed study on the performance of deep neural networkson hardware accelerator boards.Los métodos de aprendizaje profundo son cada vez más utilizados en numerosas aplicacionescientíficas e industriales hoy en día. Durante las dos últimas décadas, estastécnicas se han empleado en la recolección, reconstrucción y análisis de la gran cantidadde datos generados por experimentos de física de partículas. El tema principal de estatesis doctoral es el uso de estos modelos de aprendizaje profundo en experimentos defísica de neutrinos, en concreto en los experimentos de larga distancia DUNE y T2K. Losneutrinos, partículas fundamentales neutras, de las más ligeras del Universo, pueden serclave para explicar algunas de las cuestiones todavía sin resolver en física fundamental.Entre las diferentes contribuciones que esta tesis ha hecho a su estudio, cabe destacar eldesarrollo de un algoritmo basado en una red de neuronas convolucional para seleccionarcon gran eficiencia y precisión las interacciones de neutrinos electrónicos y muónicos enel Deep Underground Neutrino Experiment (DUNE). La eficiencia de selección obtenidapara neutrinos (antineutrinos) electrónicos alcanza un máximo del 90% (94%) y supera el85% (90%) para neutrinos con energías reconstruidas en el rango 2-5 GeV. La selección deneutrinos (antineutrinos) muónicos tiene una eficiencia máxima del 96% (97%) y excedeel 90% (95%) para neutrinos con energías reconstruidas de más de 2 GeV. Considerandocomo señal todas las interacciones de neutrinos y antineutrinos electrónicos (procedentestanto de oscilaciones como intrínsecos en el haz inicial), se logra una pureza en la seleccióndel 90%. Dichas selecciones de eventos son fundamentales para maximizar la sensibilidaddel experimento a los efectos de violació...