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At least 487 records · Page 27

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DOE OSTI2021

SANDD: A directional antineutrino detector with segmented 6 Li-doped pulse-shape-sensitive plastic scintillator

We present a characterization of a small (9-liter) and mobile 0.1% 6 Li-doped pulse-shape-sensitive plastic scintillator antineutrino detector called SANDD (Segmented AntiNeutrino Directional Detector), constructed for the purpose of near-field reactor monitoring with sensitivity to antineutrino direction. SANDD comprises three different types of module. A detailed Monte Carlo simulation code was developed to match and validate the performance of each of the three modules. The combined model was then used to produce a prediction of the performance of the entire detector. Analysis cuts were established to isolate antineutrino inverse beta decay events while rejecting large fraction of backgrounds. The neutron and positron detection efficiencies are estimated to be 34.8% and 80.2%, respectively, while the coincidence detection efficiency is estimated to be 71.7%, resulting in inverse beta decay detection efficiency of 20.0% ± 0.2%(stat.) ± 2.1%(syst.). Finally, the predicted directional sensitivity of SANDD produces an uncertainty of 20° in the azimuthal direction per 100 detected antineutrino events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1993

An in-depth probabilistic study of external tank attach ring

This report deals with conducting a probabilistic study of the external tank attach ring (ETA) used as an interface between the external tank attach struts and the solid rocket booster. The ideas were to use probabilistic distributions for material, geometric, and load properties; to calculate probabilistic margins of safety; and then to compare results against the deterministic factors of safety that were used in the actual design process. The report describes how this was done and discusses some of the road blocks and data problems that were encountered during the study and provides some conclusions. A further refinement of this study is being considered for future work which would make more direct use of finite element analysis data coupled with Monte Carlo simulation. The basic conclusion herein indicates that the probabilistic margins of safety for the cases analyzed (by use of existing data) appear to support deterministic results and actually indicate higher reliabilities.

Pizzano, Frank↗

NASA NTRS2000

Model for radial dependence of frequency distributions for energy imparted in nanometer volumes from HZE particles

This paper develops a deterministic model of frequency distributions for energy imparted (total energy deposition) in small volumes similar to DNA molecules from high-energy ions of interest for space radiation protection and cancer therapy. Frequency distributions for energy imparted are useful for considering radiation quality and for modeling biological damage produced by ionizing radiation. For high-energy ions, secondary electron (delta-ray) tracks originating from a primary ion track make dominant contributions to energy deposition events in small volumes. Our method uses the distribution of electrons produced about an ion's path and incorporates results from Monte Carlo simulation of electron tracks to predict frequency distributions for ions, including their dependence on radial distance. The contribution from primary ion events is treated using an impact parameter formalism of spatially restricted linear energy transfer (LET) and energy-transfer straggling. We validate our model by comparing it directly to results from Monte Carlo simulations for proton and alpha-particle tracks. We show for the first time frequency distributions of energy imparted in DNA structures by several high-energy ions such as cosmic-ray iron ions. Our comparison with results from Monte Carlo simulations at low energies indicates the accuracy of the method.

Non-NASA Center↗

NASA NTRS2012

Computing Radiative Transfer in a 3D Medium

A package of software computes the time-dependent propagation of a narrow laser beam in an arbitrary three- dimensional (3D) medium with absorption and scattering, using the transient-discrete-ordinates method and a direct integration method. Unlike prior software that utilizes a Monte Carlo method, this software enables simulation at very small signal-to-noise ratios. The ability to simulate propagation of a narrow laser beam in a 3D medium is an improvement over other discrete-ordinate software. Unlike other direct-integration software, this software is not limited to simulation of propagation of thermal radiation with broad angular spread in three dimensions or of a laser pulse with narrow angular spread in two dimensions. Uses for this software include (1) computing scattering of a pulsed laser beam on a material having given elastic scattering and absorption profiles, and (2) evaluating concepts for laser-based instruments for sensing oceanic turbulence and related measurements of oceanic mixed-layer depths. With suitable augmentation, this software could be used to compute radiative transfer in ultrasound imaging in biological tissues, radiative transfer in the upper Earth crust for oil exploration, and propagation of laser pulses in telecommunication applications.

Von Allmen, Paul↗

DOE OSTI2025

Chromium versus Aluminum: Impact of Nickel Alloy Composition and Interfacial Kinetics on High-Temperature Passivating Oxide Formation

High-temperature corrosion resistance depends critically on the formation of a passivating surface oxide, which is highly sensitive to alloy composition and structure. Such details often elude experimental investigation, and simplified analytical models fail to provide a truly chemical view of passivating oxide evolution. Here, we explicitly compare the fundamental chemistry of Cr and Al as prototypical passivating elements in Ni alloys by directly simulating competing reaction and diffusion processes within the oxide film using kinetic Monte Carlo and density functional theory. We find that the origin and expression of passivating behavior during early-stage thermal oxidation are qualitatively different between the two alloy systems. Ni–Cr alloys feature a sudden onset of passivation associated with a sharp phase transition upon Cr enrichment that directly couples oxidation kinetics to phase transformation behavior. In contrast, Ni–Al alloys display more continuous oxide phase variation with Al enrichment, ultimately resulting in a lower composition threshold for passivation and a thinner passivating layer. In addition, we elucidate the nonobvious role of metal exchange within the alloy near the oxide boundary, which fundamentally alters film composition and passivating behavior. Furthermore, our results have key implications for engineering improved corrosion-resistant alloys, both in terms of compositional variation and processing.

Alloys↗

DOE OSTI2021

Photoinduced anisotropic lattice dynamic response and domain formation in thermoelectric SnSe

Identifying and understanding the mechanisms behind strong phonon–phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices. To date, the leading method to address this has been to meticulously survey the full phonon dispersion of the material in order to isolate modes with anomalously large linewidth and temperature-dependence. Here we combine quantitative MeV ultrafast electron diffraction (UED) analysis with Monte Carlo based dynamic diffraction simulation and first-principles calculations to directly unveil the soft, anharmonic lattice distortions of model thermoelectric material SnSe. A small single-crystal sample is photoexcited with ultrafast optical pulses and the soft, anharmonic lattice distortions are isolated using MeV-UED as those associated with long relaxation time and large displacements. We reveal that these modes have interlayer shear strain character, induced mainly by c -axis atomic displacements, resulting in domain formation in the transient state. These findings provide an innovative approach to identify mechanisms for ultralow and anisotropic thermal conductivity and a promising route to optimizing thermoelectric devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Grid Utility Asset Vulnerability Assessment (GUAVA) Software Tool

Increasing demand and changes in generation portfolios is pushing power grid to operate towards the limit. However, due to lack of analytical tools for understanding various scales of impact on grid, it is becoming more vulnerable to wide scale power outages and blackouts. A vulnerable grid operating at its limit can be easily disrupted by asset failures caused by devastating hurricanes which has been known to damage transmission and distribution lines along its track. In this direction, researchers have focused on determining these assets by conducting Monte Carlo simulations of hurricanes with uncertainties and collected a large set of simulation data. To determine the infrastructure updates necessary for mitigating wide scale impact of hurricanes on the grid, we propose a software tool named “Grid Utility Asset Vulnerability Analysis” (GUAVA) framework. GUAVA presents a novel data-driven probabilistic analytical approach to (1) post-process hurricane failure scenarios, (2) identify/rank assets that are most vulnerable and critical to failing and are associated with highest impact/risk, and (3) to inform system upgrade decisions & prioritization. Based on the observed results and employed data-driven methodology, it is expected GUAVA can be adapted to provide power system planners with a recommendation engine for making informed decisions to improve resilience of grid.

Mahapatra, Kaveri↗

DOE OSTI2021

A pion-argon cross section measurement in the ProtoDUNE-SP experiment with cosmogenic muon

Neutrinos are tiny mysterious fundamental particles with small cross sections. Through neutrino physics, scientists across the world are trying to answer many intriguing questions about nature such as the dominance of matter over antimatter, CP violation in the lepton sector, number of supernovas in the early universe, etc. Detection of neutrinos requires massive particle detectors and intense neutrino beam owing to their small cross section. Deep Underground Neutrino Experiment (DUNE) is a next-generation neutrino experiment that is planned to start taking data beginning in 2026. DUNE will consist of 4 massive detectors, the first of which will be using single-phase liquid argon time projection chamber (LArTPC) technology. The ProtoDUNE-SP experiment is a prototype of the DUNE built at the CERN neutrino platform and uses the same detector technology that will be used in DUNE first module. The ProtoDUNE-SP experiment collected months of test beam and cosmic ray data beginning in September 2018. It was built to provide a testbed for the installation of detector parts for DUNE, showing long-term stability of the detector, understanding detector response for different test beam particles (including protons, pions, electrons, kaons, muons), and measurement of hadron-argon cross sections. When a particle passes through LArTPC electron-ion pairs are produced. To reconstruct the position and energy of a particle passing through the medium knowledge of ionization electron drift velocity is essential. The electron drift velocity is distorted by an excess positive charge built up in the detector, known as space charge. This study discusses a novel technique for measuring the ionization electron drift velocity using cosmic-ray muons. The technique uses tracks that travel the entire drift distance of the TPC for drift velocity determination. Secondly, the study discusses a method for converting the charge deposited into energy. The method is carried out in two step s. In th e first step detector response for energetic cosmic ray muons crossing the entire the TPC is used to make the charge deposition uniform throughout the TPC, and in the second step stopping cosmic-ray muons are used for determining the energy scale. Finally, the study discusses a pion-argon cross section measurement based on reweighting of Monte Carlo simulations using J. Calcutt's Geant4Reweight framework. Neutrinos cannot be directly detected; they are identified based on the interaction products. Pions are a common interaction product in a neutrino interaction. For precise modeling of neutrino event generators, it is essential to understand the pion-argon interaction. Pion-argon cross section measurement serves as an important input for neutrino interaction models. The results of the pion-argon total reaction cross section using the Geant4 reweighting technique are found to be in good agreement with Geant4 predictions. The many studies carried out in the ProtoDUNE-SP experi ment wil l be useful for current and future neutrino experiments using LArTPC technology including ICARUS, MicroBooNE, DUNE

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

USING E-BEAM IRRADIATION BEAMLINE AT JEFFERSON LAB TO REMOVE 1,4-DIOXANE AND PFAS IN WASTEWATER

The designed e-beam irradiation beamline [1] at Jefferson Lab has been commissioned and applied to study the degradation removal of 1,4-dioxane and per- and polyfluoroalkyl substances (PFAS) in wastewater by collaborating with Hampton Roads Sanitation District (HRSD), treating wastewater in southeast Virginia. The absorbed dose and dose distribution in the entire sample were achieved innovatively using Monte-Carlo simulations that were calibrated with opti-chromic dosimeter rods directly exposed to the e-beam. This research could be a stepstone to the future MW compact SRF accelerator [2] for wastewater remediation.

Li, X.↗

NASA NTRS2010

Calculation of Dose Deposition in 3D Voxels by Heavy Ions

The biological response to high-LET radiation is very different from low-LET radiation, and can be partly attributed to the energy deposition by the radiation. Several experiments, notably detection of gamma-H2AX foci by immunofluorescence, has revealed important differences in the nature and in the spatial distribution of double-strand breaks (DSB) induced by low- and high-LET radiations. Many calculations, most of which are based on amorphous track models with radial dose, have been combined with chromosome models to calculate the number and distribution of DSB within nuclei and chromosome aberrations. In this work, the Monte-Carlo track structure simulation code RITRACKS have been used to calculate directly the energy deposition in voxels (3D pixels). A cubic volume of 5 micrometers of side was irradiated by 1) 450 (1)H+ ions of 300 MeV (LET is approximately 0.3 keV/micrometer) and 2) by 1 (56)Fe26+ ion of 1 GeV/amu (LET is approximately 150 keV/micrometer). In both cases, the dose deposited in the volume is approximately 1 Gy. All energy deposition events are recorded and dose is calculated in voxels of 20 micrometers of side. The voxels are then visualized in 3D by using a color scale to represent the intensity of the dose in a voxel. This simple approach has revealed several important points which may help understand experimental observations. In both simulations, voxels which receive low dose are the most numerous, and those corresponding to electron track ends received a dose which is in the higher range. The dose voxels are distributed randomly and scattered uniformly within the volume irradiated by low-LET radiation. The distribution of the voxels shows major differences for the (56)Fe26+ ion. The track structure can still be seen, and voxels with much higher dose are found in the region corresponding to the track "core". These high-dose voxels are not found in the low-LET irradiation simulation and may be responsible for DSB that are more difficult to repair. By applying a threshold on the dose visualization, voxels corresponding to electron track ends are evidenced and the spatial distribution of voxels is very similar to the distribution of DSB observed in gamma H2AX experiments, even if no chromosomes have been included in the simulation. Furthermore, this work has shown that a significant dose is deposited in voxels corresponding to electron track ends. Since some delta-rays from iron ion can travel several millimeters, they may also be of radiobiological importance.

Plante, Ianik↗

NASA NTRS1992

Mutual shadowing and directional reflectance of a rough surface - A geometric-optical model

A Monte Carlo simulation of mutual shadowing effects is presented. Results of these simulations and the corresponding modeling efforts are also presented. Simulation results show that the assumption that all illumination shadows will preferentially occupy the lower surface of crowns is not realistic enough and may cause a considerable discrepancy between modeled results and simulation. Therefore, the model was modified by making the probability that a point on the surface of the crown is illuminated to be a function of height from the base of the crown, while still accounting for the fact that at the hotspot the probability that all illuminated points are viewed is one. With this change, modeled results show better agreement with the simulations.

Li, Xiaowen↗

NASA NTRS2019

Investigation of Direct Force Control for Planetary Aerocapture at Neptune

In this work, a direct force control numerical predictor-corrector guidance architecture is developed to enable Neptune aerocapture using flight-heritage blunt body aeroshells. A linear aerodynamics model is formulated for a Mars Science Laboratory-derived aeroshell. The application of calculus of variations shows that the optimal angle of attack and side-slip angle control laws are bang-bang. A closed-loop numerical predictor-corrector direct force control guidance algorithm is developed and numerically simulated using the Program to Optimize Simulated Trajectories II. The Monte Carlo simulated trajectories are demonstrated to be robust to the modeled dispersions in aerodynamics, atmospheric density, and entry state. An aerocapture technology trade study demonstrates that blunt body direct force control aerocapture enables similar performance as slender body bank angle control but halves the peak g-loading.

Deshmukh, Rohan G.↗

DOE OSTI2025

Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH 2 and Implications on CO 2 Capture

Covalent organic frameworks (COFs), with their modular architectures and tunable functionalities, provide a versatile platform to design sorbents for the direct capture of CO 2 from air. Here, for this work, we combined density functional theory, molecular dynamics, and grand canonical Monte Carlo simulations with experiment to understand structural factors for furthering COF-999-NH 2 ’s performance as the precursor to COF-999 for direct air CO 2 capture. Small energy differences among laterally shifted stackings suggest intrinsic stacking heterogeneity. The simulations show pronounced layer buckling coupled to extensive amine–nitrile hydrogen bonding and persistent pore water, which initiates undesired polymerization and undermines uptake. The predicted presence of water is confirmed by subsequent experiments. These insights point to a single, actionable design rule: exclude retained water by introducing hydrophobic pore environments to maximize the CO 2 capture efficiency.

adsorption↗

DOE OSTI2025

Assessing the difficulty of capturing the distribution function of neutrinos in neutron star merger simulations

The collision of two neutron stars is a rich source of information about nuclear physics. In particular, the kilonova signal following a merger can help us elucidate the role of neutron stars in nucleosynthesis, and informs us about the properties of matter above nuclear saturation. Approximate modeling of neutrinos remains an important limitation to our ability to make predictions for these observables. Part of the problem is the fermionic nature of neutrinos. By the exclusion principle, the expected value 𝑓 𝜈 for the number of neutrinos in a quantum state is at most 1. Any process producing neutrinos is suppressed by a blocking factor (1 −𝑓 𝜈 ). Recent simulations focused on neutrino physics mostly use a gray two-moment scheme to evolve neutrinos. This evolves integrals of 𝑓 𝜈 over momentum space, preventing direct calculations of blocking factors. Monte Carlo methods may be an attractive alternative, providing access to the full distribution of neutrinos. Their current implementation is, however, inadequate to estimate 𝑓 𝜈 : in our most recent simulations, a single Monte Carlo packet causes, in the worst cases, estimates of 𝑓 𝜈 to jump from 𝑓 𝜈 =0 to 𝑓 𝜈 ∼10 5 . While this is concerning, this brazen violation of the fermionic nature of neutrinos has been largely inconsequential, as the interactions used in simulations avoid direct calculations of 𝑓 𝜈 . We are, however, reaching a level of modeling at which this problem can no longer be ignored. Here, we discuss the relatively simple origin of this issue. We then show that very rough estimates of 𝑓 𝜈 can in theory be obtained in merger simulations, but that they will require a combination of unintuitive weighting schemes for Monte Carlo packets and smoothing of the neutrino distribution at coarser resolution than what the merger simulation uses.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2018

An Investigation of Parallel Programming Techniques Applied to Monte Carlo Simulations for Post-Flight Reconstruction of Spacecraft Trajectory

Parallelizing software to execute on multi-core central processing units (CPUs) and graphics processing units (GPUs) can be challenging. For some fields outside of Computer Science, this transition comes with new issues. For example, memory limitations can require modifications to code not initially developed to run on GPUs. This work applies the Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) directive-based parallelization strategies on a Monte Carlo simulation approach for trajectory reconstruction enabling it to run on multi-core CPUs and GPUs. Large matrix operations are the most common use of GPUs, which are not present in this algorithm; however, the natural parallelism of independent trajectories in Monte Carlo simulations is exploited. Benchmarking data are presented comparing execution times of the software for single-thread CPUs, multi-thread CPUs with OpenMP, and multi-thread GPUs using OpenACC. These data were collected using nodes with Intel® Xeon® E5-2670 (Sandy Bridge) CPUs enhanced with NVIDIA® Tesla® K40 GPUs on the Pleiades Supercomputer cluster at the National Aeronautics and Space Administration (NASA) Ames Research Center (ARC) and a local Intel® Xeon Phi™ node at NASA Langley Research Center (LaRC).

Williams, R. Anthony↗

DOE OSTI2020

Monte-Carlo Neutrino Transport in Neutron Star Merger Simulations

Gravitational waves and electromagnetic signals from merging neutron star binaries provide valuable information about the the properties of dense matter, the formation of heavy elements, and high-energy astrophysics. To fully leverage observations of these systems, we need numerical simulations that provide reliable predictions for the properties of the matter unbound in these mergers. An important limitation of current simulations is the use of approximate methods for neutrino transport that do not converge to a solution of the transport equations as numerical resolution increases, and thus have errors that are impossible to quantify. Here, we report on a first simulation of a binary neutron star merger that directly solves the transport equations using Monte-Carlo techniques. We demonstrate that a computationally cheap Monte-Carlo transport can be implemented without ill effects from sampling noise. We apply Monte-Carlo transport to an unequal mass neutron star binary merger up to 5ms past merger, and report on the properties of the matter and neutrino outflows. Finally, we compare our results to the output of our best approximate `M1' transport scheme, demonstrating that an M1 scheme that carefully approximates the neutrino energy spectrum only leads to ~10% uncertainty in the composition and velocity of the ejecta, and ~20% uncertainty in the electron (anti)neutrino luminosities and energies. Here, the most significant disagreement found between M1 and Monte-Carlo results is a factor of ~2 difference in the luminosity of heavy-lepton neutrinos.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2010

Monte-Carlo Simulation of Radiation Track Structure and Calculation of Dose Deposition in Nanovolumes

INTRODUCTION: The radiation track structure is of crucial importance to understand radiation damage to molecules and subsequent biological effects. Of a particular importance in radiobiology is the induction of double-strand breaks (DSBs) by ionizing radiation, which are caused by clusters of lesions in DNA, and oxidative damage to cellular constituents leading to aberrant signaling cascades. DSB can be visualized within cell nuclei with gamma-H2AX experiments. MATERIAL AND METHODS: In DSB induction models, the DSB probability is usually calculated by the local dose obtained from a radial dose profile of HZE tracks. In this work, the local dose imparted by HZE ions is calculated directly from the 3D Monte-Carlo simulation code RITRACKS. A cubic volume of 5 micron edge (Figure 1) is irradiated by a (Fe26+)-56 ion of 1 GeV/amu (LET approx.150 keV/micron) and by a fluence of 450 H+ ions, 300 MeV/amu (LET approx. 0.3 keV/micron). In both cases, the dose deposited in the volume is approx.1 Gy. The dose is then calculated into each 3D pixels (voxels) of 20 nm edge and visualized in 3D. RESULTS AND DISCUSSION: The dose is deposited uniformly in the volume by the H+ ions. The voxels which receive a high dose (orange) corresponds to electron track ends. The dose is deposited differently by the 56Fe26+ ion. Very high dose (red) is deposited in voxels with direct ion traversal. Voxels with electron track ends (orange) are also found distributed around the path of the track. In both cases, the appearance of the dose distribution looks very similar to DSBs seen in gammaH2AX experiments, particularly when the visualization threshold is applied. CONCLUSION: The refinement of the dose calculation to the nanometer scale has revealed important differences in the energy deposition between high- and low-LET ions. Voxels of very high dose are only found in the path of high-LET ions. Interestingly, experiments have shown that DSB induced by high-LET radiation are more difficult to repair. Therefore, this new approach may be useful to understand the nature of DSB and oxidative damage induced by ionizing radiation.

Plante, I.↗

DOE OSTI2025

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under these conditions, but can be difficult to diagnose since experimental campaigns are limited and often require model-dependent analysis. This is especially true for hydrogen, which has a comparably low scattering cross section, making high-quality data particularly difficult to obtain. Consequently, building equation of state tables often relies on simulations in combination with untested approximations to extract properties from experiments. Here, we investigate an approach for extracting the ionization potential depression and ionization degree—quantities which are otherwise not directly accessible from the physical model—from first-principles path integral Monte Carlo (PIMC) simulations utilizing a chemical model. In contrast to experimental measurements, where noise and nonequilibrium effects add to the uncertainty of the inferred parameters, PIMC simulations provide a clean signal with well-defined thermodynamic conditions. Comparisons against commonly used models show a qualitative agreement, but we find deviations primarily for the high-density and high-temperature cases. We also demonstrate the decreasing sensitivity of the dynamic structure factor with respect to both ionization and continuum lowering for increasing scattering angles in x-ray Thomson scattering experiments. Our work has important implications for the design of future experiments, but also offers qualitative understanding of structure factors and the imaginary-time correlation function obtained from first-principles quantum Monte Carlo simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗