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DOE OSTI2026

Energy Partition in Collisionless Counterstreaming Plasmas

Fast, counterstreaming plasma outflows drive magnetic field amplification, plasma heating, and particle acceleration in numerous astrophysical environments, from supernova remnant shocks to active galactic nuclei jets. Understanding how, in the absence of Coulomb collisions, energy is redistributed between the different plasma species remains a fundamental open question. We use three-dimensional, fully kinetic simulations to investigate energy partition in weakly magnetized counterpropagating plasmas. Our results reveal a complex interplay between different processes, where at early times the Weibel instability drives a first stage of magnetic field amplification and at late times the kinking of current filaments drives a second amplification stage via a dynamo-type mechanism. Electrons are heated primarily during the latter phase through magnetic pumping. By the time the flows thermalize, we observe that the final temperature ratio T e /T i and energy partition depend on the ion-to-electron mass ratio. For electron–proton flows, the electron thermal energy only reaches up to a few percent of the initial ion kinetic energy.

Marret, Alexis [SLAC National Accelerator Laborato↗

NASA NTRS1994

Dielectric Properties of Poly(ethylene oxide) from Molecular Dynamics Simulations

The order, conformations and dynamics of poly(oxyethylene) (POE) melts have been investigated through molecular dynamics simulations. The potential energy functions were determined from detailed ab initio electronic structure calculations of the conformational energies of the model molecules 1,2-dimethoxyethane (DME) and diethylether. The x-ray structure factor for POE from simulation will be compared to experiment. In terms of conformation, simulations reveal that chains are extended in the melt relative to isolated chains due to the presence of strong intermolecular O...H interactions, which occur at the expense of intramolecular O...H interactions. Conformational dynamics about the C-C bond were found to be significantly faster than in polymethylene, while conformational dynamics about the C-O bond even faster than the C-C dynamics. The faster local dynamics in POE relative to polymethylene is consistent with C-13 NMR spin-lattice relaxation experiments. Conformational transitions showed significant second-neighbor correlation, as was found for polymethylene. This correlation of transitions with C-C neighbors was found to be reduced relative to C-O neighbors. Dielectric relaxation from simulation will also be compared with experiment.

Smith, Grant D.↗

NASA NTRS2014

Comparison of Martian Surface Radiation Predictions to the Measurements of Mars Science Laboratory Radiation Assessment Detector (MSL/RAD)

For the analysis of radiation risks to astronauts and planning exploratory space missions, detailed knowledge of particle spectra is an important factor. Detailed measurements of the energetic particle radiation environment on the surface of Mars have been made by the Mars Science Laboratory Radiation Assessment Detector (MSL-RAD) on the Curiosity rover since August 2012, and particle fluxes for a wide range of ion species (up to several hundred MeV/u) and high energy neutrons (8 - 1000 MeV) have been available for the first 200 sols. Although the data obtained on the surface of Mars for 200 sols are limited in the narrow energy spectra, the simulation results using the Badhwar-O'Neill galactic cosmic ray (GCR) environment model and the high-charge and energy transport (HZETRN) code are compared to the data. For the nuclear interactions of primary GCR through Mars atmosphere and Curiosity rover, the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) is used, which includes direct knockout, evaporation and nuclear coalescence. Daily atmospheric pressure measurements at Gale Crater by the MSL Rover Environmental Monitoring Station are implemented into transport calculations for describing the daily column depth of atmosphere. Particles impinging on top of the Martian atmosphere reach the RAD after traversing varying depths of atmosphere that depend on the slant angles, and the model accounts for shielding of the RAD by the rest of the instrument. Calculations of stopping particle spectra are in good agreement with the RAD measurements for the first 200 sols by accounting changing heliospheric conditions and atmospheric pressure. Detailed comparisons between model predictions and spectral data of various particle types provide the validation of radiation transport models, and thus increase the accuracy of the predictions of future radiation environments on Mars. These contributions lend support to the understanding of radiation health risks to astronauts for the planning of various mission scenarios.

Kim, Myung-Hee Y.↗

DOE OSTI2016

Quantum simulations of nuclei and nuclear pasta with the multiresolution adaptive numerical environment for scientific simulations

Neutron star and supernova matter at densities just below the nuclear matter saturation density is expected to form a lattice of exotic shapes. These so-called nuclear pasta phases are caused by Coulomb frustration. Their elastic and transport properties are believed to play an important role for thermal and magnetic field evolution, rotation, and oscillation of neutron stars. Furthermore, they can impact neutrino opacities in core-collapse supernovae. In this work, we present proof-of-principle three-dimensional (3D) Skyrme Hartree-Fock (SHF) simulations of nuclear pasta with the Multi-resolution ADaptive Numerical Environment for Scientific Simulations (MADNESS). We perform benchmark studies of 16 O, 208 Pb, and 238 U nuclear ground states and calculate binding energies via 3D SHF simulations. Results are compared with experimentally measured binding energies as well as with theoretically predicted values from an established SHF code. The nuclear pasta simulation is initialized in the so-called waffle geometry as obtained by the Indiana University Molecular Dynamics (IUMD) code. The size of the unit cell is 24 fm with an average density of about ρ = 0.05fm -3 , proton fraction of Yp = 0.3, and temperature of T = 0 MeV. Overall, our calculations reproduce the binding energies and shapes of light and heavy nuclei with different geometries. For the pasta simulation, we find that the final geometry is very similar to the initial waffle state. We compare calculations with and without spin-orbit forces. We find that while subtle differences are present, the pasta phase remains in the waffle geometry. Within the MADNESS framework, we can successfully perform calculations of inhomogeneous nuclear matter. By using pasta configurations from IUMD it is possible to explore different geometries and test the impact of self-consistent calculations on the latter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations

Vitrification is a widely accepted method to immobilize nuclear waste. Detailed structural information is critical to understand the physical and chemical behaviors, including the long-term chemical durability of these glasses that are to be stored in geological storage sites. High-energy X-ray diffraction studies are used to obtain accurate structural information of the International Simple Glass (ISG), a six-component borosilicate model nuclear waste glass with a composition (mol%) of 60.2SiO 2 -16.0B 2 O 3 -12.6Na 2 O-3.8Al 2 O 3 -5.7CaO-1.7ZrO 2 . Classical molecular dynamics (MD) simulations with recently developed effective potentials are utilized to generate structural models of the ISG glasses to provide interpretation of the high-energy X-ray structural data and additional short and medium range structural details. The atomic structure model generated from MD simulations shows an excellent agreement with high-energy X-ray diffraction, measured for the first time for ISG, with an R x value of 5.5%. Systematic investigations of the medium-range structural features of ISG are performed, built upon recent study of the short-range structure. In particular, the glass former cation oxygen polyhedral analysis show that [SiO 4 ]-[SiO 4 ] and [BO 4 ]-[SiO 4 ] connections are the most abundant while [ZrO 6 ] octohedra having higher probability to connect to another [SiO 4 ], [BO 4 ] and [BO 3 ]. Moreover, we have studied the ISG surface structure using MD simulations. Noticeable differences in terms of both chemical compositions and structural features between the bulk and surface are observed. There exist increased small-sized rings, under coordinated Si species, high 3-coordinated boron content (86.5%) on the surface. Very importantly, sodium ions are found to be enriched on the glass surface, consistent with recent experimental results. Furthermore, both bulk and surface structural information are discussed in terms of the dissolution and corrosion mechanisms of ISG and related nuclear waste glasses.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Automatic Mesh Adaptivity for Hybrid Monte Carlo/Deterministic Neutronics Modeling of Fusion Energy Systems

Three mesh adaptivity algorithms were developed to facilitate and expedite the use of the CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques in accurate full-scale neutronics simulations of fusion energy systems with immense sizes and complicated geometries. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as much geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility and resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation. Additionally, because of the significant increase in the efficiency of FW-CADIS simulations, the three algorithms enabled this difficult calculation to be accurately solved on a regular computer cluster, eliminating the need for a world-class super computer.

Hybrid Monte Carlo/deterministic↗

DOE OSTI2015

Energy reconstruction in a highly granularity semi-digital hadronic calorimeter

A semi-digital hadronic calorimeter using Glass Resistive Plate Chambers (GRPCs) is one of the calorimeters candidates proposed for particle physics experiments at the future electrons collider. It is a high granular calorimeter which is required for application of the particle flow algorithm in order to improve the jet energy resolution as one of the goals of this experiments. We discussed the energy reconstruction, based on digital and semi-Digital methods, to study the effect on the improvement of the single particle energy resolution and the linearity of the detector response. This study was performed with the GEANT4 simulation. Results on the energy resolution and linearity, for negative pions over an energy range from 1 to 100 GeV are presented and compared with different energy reconstruction methods including Artificial Neural Networks. (authors)

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Simulation of dark bremsstrahlung in Geant4

A technique for the simulation of dark bremsstrahlung for electrons and muons in GEANT4 is presented. The total cross section is calculated using the Weizsäcker-Williams approximation and the outgoing kinematics are produced by scaling events produced in MadGraph/MadEvent to lower incident lepton energies, allowing the simulation to account for thick targets and lepton sources without fixed energies. In conclusion, compared with dedicated samples produced at an arbitrary particle energy, typical precision of better than 5% is achieved.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

DESIGN OF A HIGH CHARGE, LOW ENERGY, MAGNETIZED ELECTRON INJECTOR

Simulations of a magnetized injector for the bunched-beam electron cooler ring, as part of the Jefferson Lab Electron Ion Collider (JLEIC) are presented. A challenge of such an injector is in generating a magnetized, 3.2nC electron bunch at low energy and preserving the angular momentum so it can subsequently be merged into the cooler ring and transported to the cooling solenoid with-out degradation. The design of the proposed injector and the effect it has on the beam are discussed in detail.

Hannon, Fay↗

DOE OSTI2024

Numerical Modeling and Optimization of the iProTech Pitching Inertial Pump (PIP) Wave Energy Converter (WEC) (Cooperative Research and Development Final Report, CRADA Number: CRD-22-22968)

This work generated a first-of-its-kind automated workflow to couple time-domain simulations of wave energy converters written in one software language with a set of design generation and evaluation scripts written in another software language. This automated workflow used an existing optimization package to analyze the sensitivity of different design parameters on the power output of a specific WEC, iProTech’s Pitching Inertial Pump (PIP). Geometric, inertial, and power take-off variables were all varied and optimized to find values that produced the highest amount of power generated over varying wave conditions. The findings on these parameter sensitivity studies are used to inform future design iterations of the PIP WEC. Including more design variables in the optimizations will only increase computational run time and further software development is needed to analyze a larger optimization.

16 TIDAL AND WAVE POWER↗

DOE OSTI2018

Introducing GEOPHIRES v2.0: Updated Geothermal Techno-Economic Simulation Tool: Preprint

This paper presents an updated version of the geothermal techno-economic simulation tool GEOPHIRES (GEOthermal Energy for Production of Heat and electricity (IR) Economically Simulated). GEOPHIRES combines reservoir, wellbore, surface plant and economic models to estimate the capital, and operation and maintenance costs, lifetime energy production, and overall levelized cost of energy of a geothermal plant. The available end-use options are electricity, direct-use heat and cogeneration. The main updates in the new version include conversion of the source code from FORTRAN to Python, the option to couple to an external reservoir simulator, updated cost correlations, and more flexibility in selecting the time step and number of injection and production wells. An overview of all the updates and two case-studies to illustrate the tool's new capabilities are provided in this paper.

15 GEOTHERMAL ENERGY↗

DOE OSTI2013

Initial Recognition of a Cellodextrin Chain in the Cellulose-Binding Tunnel May Affect Cellobiohydrolase Directional Specificity

Cellobiohydrolases processively hydrolyze glycosidic linkages in individual polymer chains of cellulose microfibrils, and typically exhibit specificity for either the reducing or nonreducing end of cellulose. Here in this article, we conduct molecular dynamics simulations and free energy calculations to examine the initial binding of a cellulose chain into the catalytic tunnel of the reducing-end-specific Family 7 cellobiohydrolase (Cel7A) from Hypocrea jecorina. In unrestrained simulations, the cellulose diffuses into the tunnel from the -7 to the -5 positions, and the associated free energy profiles exhibit no barriers for initial processivity. The comparison of the free energy profiles for different cellulose chain orientations show a thermodynamic preference for the reducing end, suggesting that the preferential initial binding may affect the directional specificity of the enzyme by impeding nonproductive (nonreducing end) binding. Finally, the Trp-40 at the tunnel entrance is shown with free energy calculations to have a significant effect on initial chain complexation in Cel7A.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN

We used our recently developed lattice-based object kinetic Monte Carlo code; KSOME [1] to carryout simulations of radiation damage in bulk tungsten at temperatures of 300, and 2050 K for various dose rates. Displacement cascades generated from molecular dynamics (MD) simulations for PKA energies at 60, 75 and 100 keV provided residual point defect distributions. It was found that the number density of vacancies in the simulation box does not change with dose rate while the number density of vacancy clusters slightly decreases with dose rate indicating that bigger clusters are formed at larger dose rates. At 300 K, although the average vacancy cluster size increases slightly, the vast majority of vacancies exist as mono-vacancies. At 2050 K no accumulation of defects was observed during irradiation over a wide range of dose rates for all PKA energies studied in this work.

Nandipati, Giridhar↗

DOE OSTI2015

Effects of Home Energy Management Systems on Distribution Utilities and Feeders Under Various Market Structure; NREL (National Renewable Energy Laboratory)

The combination of distributed energy resources (DER) and retail tariff structures to provide benefits to both utility consumers and the utilities is not well understood. To improve understanding, an Integrated Energy System Model (IESM) is being developed to simulate the physical and economic aspects of DER technologies, the buildings where they reside, and feeders servicing them. The IESM was used to simulate 20 houses with home energy management systems on a single feeder under a time-of-use (TOU) tariff to estimate economic and physical impacts on both the households and the distribution utilities. Home energy management systems (HEMS) reduce consumers’ electric bills by precooling houses in the hours before peak electricity pricing. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices, resulting in a higher peak load. used to simulate 20 houses with home energy management systems on a single feeder under a time-of-use (TOU) tariff to estimate economic and physical impacts on both the households and the distribution utilities. Home energy management systems (HEMS) reduce consumers’ electric bills by precooling houses in the hours before peak electricity pricing. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices, resulting in a higher peak load.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2017

Mass and energy transfer across the Earth's magnetopause caused by vortex-induced reconnection: Mass and energy transfer by K-H vortex

When the interplanetary magnetic field (IMF) is strongly northward, a boundary layer that contains a considerable amount of plasma of magnetosheath origin is often observed along and earthward of the low-latitude magnetopause. Such a pre-existing boundary layer, with a higher density than observed in the adjacent magnetosphere, reduces the local Alfvén speed and allows the Kelvin-Helmholtz instability (KHI) to grow more strongly. We employ a three-dimensional fully kinetic simulation to model an event observed by the Magnetospheric Multiscale (MMS) mission in which the spacecraft detected substantial KH waves between a pre-existing boundary layer and the magnetosheath during strong northward IMF. Initial results of this simulation [Nakamura et al., 2017] have successfully demonstrated ion-scale signatures of magnetic reconnection induced by the non-linearly developed KH vortex, which are quantitatively consistent with MMS observations. Furthermore, we quantify the simulated mass and energy transfer processes driven by this vortex-induced reconnection (VIR) and show that during this particular MMS event (i) mass enters a new mixing layer formed by the VIR more efficiently from the pre-existing boundary layer side than from the magnetosheath side, (ii) mixed plasmas within the new mixing layer convect tailward along the magnetopause at more than half the magnetosheath flow speed, and (iii) energy dissipation in localized VIR dissipation regions results in a strong parallel electron heating within the mixing layer. Finally, the quantitative agreements between the simulation and MMS observations allow new predictions that elucidate how the mass and energy transfer processes occur near the magnetopause during strong northward IMF.

58 GEOSCIENCES↗

DOE OSTI2016

On the stability of the fragments and associated properties at the peak center-of-mass energy of light fragments

We simulate semi-central symmetric system reactions, for center-of-mass energies at which maximal number of light fragments (2 ≤ A ≤ 4) occurs and at a fixed E{sub c.m.} = 60 AMeV. The study was carried out with soft EOS using isospin-dependent quantum molecular dynamics (IQMD) model. We studied various properties of fragments at peak E{sub c.m.} and also at constant energy (E{sub c.m.} = 60 AMeV) to find out the relative difference between the properties at both energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Blow-off momentum from melt and vapor in nuclear deflection scenarios

For Earth-impacting objects that are large in size or have short warning times nuclear explosives are an effective threat mitigation response. Nuclear-based deflection works by means of conservation of momentum: as material is heated by incoming photons and neutrons it is ejected from the body which imparts momentum to the remaining mass of the asteroid. Predicting the complete response of a particular object is difficult, since the ejecta size and velocity distributions rely heavily on the unknown, complicated internal structure of the body. However, lower bounds on the blow-off momentum can be estimated using the melted and vaporized surface material. In this paper, we model the response of a one-dimensional SiO2 surface to monoenergetic soft X-ray, hard X-ray and neutron sources using Arbitrary Lagrangian–Eulerian radiation/hydrodynamic simulations. Errors in the blow-off momentum due to our hydrodynamic mesh resolution are quantified and inform zone sizing that balances numerical discretization error with computational efficiency. We explore deposited energy densities ranging from 1.1 to 200 times the melt energy density for SiO2, and develop an approximate relation that gives the mesh resolution needed for a desired percent error in the blow-off momentum as a function of deposited energy density and melt depth. Using these mesh constraints, the response of our one-dimensional SiO2 surface to the energy sources is simulated, and lower bounds are placed on the melt/vapor blow-off momentum as a function of deposited energy density and source energy type.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Extension and Demonstration of NEAMS Multiphysics Tools to Lead-Cooled, Sodium-Cooled, and Molten Salt Fast Reactor Applications

The SHARP toolkit is a high-fidelity reactor simulation tool developed under the U.S. Department of Energy, Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. SHARP toolkit is comprised of the neutronics module PROTEUS thermal hydraulics module Nek5000, and structural mechanics module Diablo. During FY17 and FY18, the PROTEUS and Nek5000 components of SHARP were applied to solve challenging sodium-cooled fast reactor (SFR) problems. In particular, selected hot channel factors (HCF) for a prototype metal-fueled SFR design (the AFR-100) were analyzed in high fidelity, and the “SHARP zooming capability” for SFRs was developed and demonstrated to reduce computational expense for full core problems in cases where detailed data is needed in selected fuel assemblies. After the previous success applying SHARP to challenging SFR problems, the focus in FY19 expanded to additional fast reactor applications: lead cooled fast reactors (LFR), sodium cooled fast reactors (SFR), and fast molten salt reactors (MSR). The specific technical tasks were (1) assessment of hot channel factors for LFR, for which no data currently exists, (2) implementation of a gamma transport capability in the PROTEUS solvers to extend the zooming capability to non-fueled assemblies, (3) demonstration of zooming capability in assemblies of the Versatile Test Reactor (VTR), and (4) development of a new coupled capability for simulating fast MSRs, specifically modeling precursor transport inside and outside the core. The progress on tasks (1) and (3) are discussed primarily in this document. Tasks (2) and (4) are briefly mentioned in this document, and the interested reader is referred to separate reports for detailed information. First-of-a-kind hot channel factor (HCF) estimation for LFR with high fidelity codes (PROTEUS/Nek5000) was successfully demonstrated in this study. Selected HCF were computed and compared with SFR data (AFR-100, EBR-II). The findings confirm that different reactor types, design parameters and uncertainties lead to different HCFs. Careful estimation of HCF for a specific design is necessary to obtain appropriate HCFs. In addition to improvement in HCF accuracy, high fidelity tools generate data to help the designer better understand the mechanism of the impact from these uncertainties. For example, the impact of cladding thickness manufacturing tolerance resulted in non-intuitive effects in the corner pins of the LFR assembly. This procedure of computing HCF using high fidelity models shows promise and flexibility for being repeated for any arbitrary reactor of choice, since these tools are targeted to solve many reactor types and geometries. Progress was made towards extending the previously demonstrated SHARP zooming capability to non-fueled SFR assemblies. In particular, a gamma transport capability was implemented in both high fidelity PROTEUS solvers in order to accurately account for heat deposition caused by gamma particles, which accounts for ~10% of total core power. Neutronics verification cases were carried out for a candidate Versatile Test Reactor (VTR) design using the new gamma transport capability in PROTEUS. Comparisons were made with continuous energy MCNP calculations and shown to agree well. The models for the full core design with heterogeneous control and fuel assemblies is in progress and will be completed in FY20. In the fast molten salt reactor (MSR) domain, a new capability was developed to model the flow of neutron precursors both inside and outside of the core, which impacts the effective delayed neutron fraction of the system. The PROTEUS-SN and PROTEUS-NODAL solvers were coupled to Nek5000 in order to simulate precursor flow. The workflows were demonstrated on test problems. The fast MSR modeling capability was supported under two other work packages, and comprehensive details are included in a separate report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗