SEARCH · Search NASA

Results for “Corrected equation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Relaxation time approximation for a multispecies relativistic gas

We generalize a recent prescription for the relaxation time approximation for the relativistic Boltzmann equation for systems with multiple particle species at finite temperature. This is performed by adding counter-terms to the traditional Anderson-Witting ansatz for each particle species. Our approach allows for the use of momentum-dependent relaxation times and the obedience of local conservation laws regardless of the definition of the local equilibrium state. As an application, we derive the first order Chapman-Enskog corrections to the equilibrium distribution and display results for the hadron-resonance gas. We also demonstrate that our collision term ansatz obeys the second law of thermodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements

Electronic structure calculations based on density functional theory (DFT) give quantitatively accurate predictions of properties of most materials containing light elements. For heavy materials, and in particular for f -electron systems, DFT based methods can fail both qualitatively and quantitatively for two distinct reasons: their failure to describe confinement effects arising from localized f -electron behavior and their incomplete or approximate treatment of relativity. In addition, different methods for incorporating relativistic effects, which give identical results in most light materials, can give different predictions in heavy elements. In order to develop a quantitative capability for calculating the properties of these materials, it is essential to separate the predictions of the underlying equations from the uncertainty introduced in approximations used in computation. Working toward that goal, here we have developed a code, called dirac-fp , which is based directly on solving the Dirac-Kohn-Sham equations and uses the full-potential linear muffin-tin orbital (FP-LMTO) approach to electronic structure. In order to assess the performance of dirac-fp , we perform calculations on three different face-centered cubic materials using different approximate treatments of relativity: the scalar relativistic (SR) approach commonly used in most solid-state DFT codes, the scalar relativistic plus spin-orbit coupling corrections (SR+SO) approach which includes spin-orbit coupling self-consistently using the SR states inside the muffin tins, and the Dirac-Kohn-Sham (Dirac) approach implemented in dirac-fp . Performing calculations on thorium, in which relativistic effects should be strong, aluminum, in which relativistic effects should be negligible, and gold, in which relativistic effects play an intermediate role, we find that the Dirac approach is able to provide theoretically consistent results in the electronic structure and ground-state properties across all three materials.

3-dimensional systems↗

DOE OSTI2026

Alleviating prior dependencies for DESI DR1 clustering fits through reparameterization

Bayesian analyses of the full-shape clustering of Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) exhibit prior-volume projection effects, whereby weakly constrained nuisance parameters of the Effective Field Theory of Large Scale Structure (EFTofLSS) shift marginalized cosmological posteriors away from the posterior maximum. We reanalyze DESI DR1 power spectrum multipoles using two complementary mitigation strategies: (i) nonlinear orthogonalization to decorrelate nuisance and cosmological parameter priors, and (ii) a fully reparameterization-invariant Jeffreys prior over all EFTofLSS coefficients, evaluated on-the-fly via closed-form Jacobians. Including data from DESI, Big-Bang Nuclesynthesis and a constraint on $n_{\mathrm{s}}$, baseline priors lead to multi-$σ$ projection in the Hubble parameter $H_{0}$ and dark energy equation of state parameters $w_{0}$ and $w_{a}$; the Jeffreys prior successfully recenters these posteriors to enclose the maximum a posteriori estimate within the 68% credible regions, demonstrating clear mitigation of projection effects for these late-time expansion parameters. A hybrid Jeffreys+baseline-Gaussian configuration controls residual over-broad tails in the physical cold dark matter density $ω_{\mathrm{c}}$ while preserving the volume correction, and is our favoured approach. We compare the credible intervals derived using our methodology to those obtained using Halo Occupation Distribution (HOD)-informed priors and to confidence intervals derived using frequentist profile likelihood analyses, finding agreement in both central values and degeneracy directions in the $w_{0}$--$w_{a}$ plane. This demonstrates that, once projection effects are properly controlled, we can make robust inferences about the late-time cosmological expansion independent of the statistical framework adopted.

Bonici, M. [Waterloo U.; Perimeter Inst. Theor. Ph↗

DOE OSTI2023

Universal diamond edge Raman scale to 0.5 terapascal and implications for the metallization of hydrogen

The recent progress in generating static pressures up to terapascal values opens opportunities for studying novel materials with unusual properties, such as metallization of hydrogen and high-temperature superconductivity. However, an evaluation of pressure above ~0.3 terapascal is a challenge. We report a universal high-pressure scale up to ~0.5 terapascal, which is based on the shift of the Raman edge of stressed diamond anvils correlated with the equation of state of Au and does not require an additional pressure sensor. According to the new scale, the pressure values are substantially lower by 20% at ~0.5 terapascal compared to the extrapolation of the existing scales. We compare the available data of H 2 at the highest static pressures. We show that the onset of the proposed metallization of molecular hydrogen reported by different groups is consistent when corrected with the new scale and can be compared with various theoretical predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Novel approach to general curvilinear coordinates for plasma fluid applications

In general geometry, plasma fluid equations include nonlinear geometric sources associated with fictitious forces, which pose significant challenges to computer simulations. We reformulate the plasma fluid hierarchy to rigorously preserve geometry and conservation properties critical to numerical simulations, while concealing the geometric sources. In their discrete form, the reformulated models conserve mass, angular momentum, and energy naturally, by simple analogy with the continuum equations. These conservation properties have minimal requirements in discrete space, namely, the anti-symmetry of the first derivative and the orthogonality of the scalar and cross products. By decoupling magnetic geometry, coordinate systems, and numerical discretization, this enables maximum flexibility while preserving physics fidelity. As a testbed, we apply the novel representation to the resistive magnetohydrodynamic system, which involves a complete set of curvilinear operations. We verify the correctness of the approach using steady state liquid metal flows and the classic Orszag–Tang vortex.

Halpern, Federico D. [General Atomics, San Diego, ↗

DOE OSTI2025

FECM/NETL Offshore CO2 Saline Storage Cost Model

The FECM/NETL Offshore CO2 Saline Storage Cost Model (CO2_S_COM_Offshore) estimates costs for a CO2 storage project in an offshore saline formation or reservoir. It is applicable for storage projects located on the Outer Continental Shelf of the Gulf of America. The purpose is to model the costs associated with a project, using simplified geo-engineering equations to calculate reservoir values needed to determine costs (such as CO2 plume area and number of injection wells). To use the model, change any of the inputs, which are always in orange cells, to the values you desire. Although there are numerous values that can be changed, the values expected to be of most interest have input cells on the 'Key_Inputs' sheet. Last update: 5/2/2025; Version 1.1 corrects bug in reservoir thickness calculations.

Carbon storage↗

DOE OSTI2022

Strategies for Determining the Cascade Rate in MHD Turbulence: Isotropy, Anisotropy, and Spacecraft Sampling

Exact laws for evaluating cascade rates, tracing back to the Kolmogorov "4/5" law, have been extended to many systems of interest including magnetohydrodynamics (MHD), and compressible flows of the magnetofluid and ordinary fluid types. It is understood that implementations may be limited by the quantity of available data and by the lack of turbulence symmetry. Assessment of the accuracy and feasibility of such third-order (or Yaglom) relations is most effectively accomplished by examining the von Kármán–Howarth equation in increment form, a framework from which the third-order laws are derived as asymptotic approximations. Using this approach, we examine the context of third-order laws for incompressible MHD in some detail. The simplest versions rely on the assumption of isotropy and the presence of a well-defined inertial range, while related procedures generalize the same idea to arbitrary rotational symmetries. Conditions for obtaining correct and accurate values of the dissipation rate from these laws based on several sampling and fitting strategies are investigated using results from simulations. The questions we address are of particular relevance to sampling of solar wind turbulence by one or more spacecraft.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Development, Implementation, and Verification of Partially-Ionized Collisional Multifluid Plasma Models in Drekar

We consider the development of multifluid models for partially ionized multispecies plasmas. The models are composed of a standard set of five-moment fluid equations for each species plus a description of electromagnetics. The most general model considered utilizes a full set of fluid equations for each charge state of each atomic species, plus a set of fluid equations for electrons. The fluid equations are coupled through source terms describing electromagnetic coupling, ionization, recombination, charge exchange, and elastic scattering collisions in the low-density coronal limit. The form of each of these source terms is described in detail, and references for required rate coefficients are identified for a diverse range of atomic species. Initial efforts have been made to extend these models to incorporate some higher-density collisional effects, including ionization potential depression and three- body recombination. Some reductions of the general multifluid model are considered. First, a reduced multifluid model is derived which averages over all of the charge states (including neutrals) of each atomic species in the general multifluid model. The resulting model maintains full consistency with the general multifluid model from which it is derived by leveraging a quasi-steady-state collisional ionization equilibrium assumption to recover the ionization fractions required to make use of the general collision models. Further reductions are briefly considered to derive certain components of a single-fluid magnetohydrodynamics (MHD) model. In this case, a generalized Ohm's law is obtained, and the standard MHD resistivity is expressed in terms of the collisional models used in the general multifluid model. A number of numerical considerations required to obtain robust implementations of these multifluid models are discussed. First, an algebraic flux correction (AFC) stabilization approach for a continuous Galerkin finite element discretization of the multifluid system is described in which the characteristic speeds used in the stabilization of the fluid systems are synchronized across all species in the model. It is demonstrated that this synchronization is crucial in order to obtain a robust discretization of the multifluid system. Additionally, several different formulations are considered for describing the electromagnetics portion of the multifluid system using nodal continuous Galerkin finite element discretizations. The formulations considered include a parabolic divergence cleaning method and an implicit projection method for the traditional curl formulation of Maxwell's equations, a purely- hyperbolic potential-based formulation of Maxwell's equations, and a mixed hyperbolic-elliptic potential-based formulation of Maxwell's equations. Some advantages and disadvantages of each formulation are explored to compare solution robustness and the ease of use of each formulation. Numerical results are presented to demonstrate the accuracy and robustness of various components of our implementation. Analytic solutions for a spatially homogeneous damped plasma oscillation are derived in order to verify the implementation of the source terms for electromagnetic coupling and elastic collisions between fluid species. Ionization balance as a function of electron temperature is evaluated for several atomic species of interest by comparing to steady-state calculations using various sets of ionization and recombination rate coefficients. Several test problems in one and two spatial dimensions are used to demonstrate the accuracy and robustness of the discretization and stabilization approach for the fluid components of the multifluid system. This includes standard test problems for electrostatic and electromagnetic shock tubes in the two-fluid and ideal shock-MHD limits, a cylindrical diocotron instability, and the GEM challenge magnetic reconnection problem. A one-dimensional simplified prototype of an argon gas puff configuration as deployed on Sandia's Z-machine is used as a demonstration to exercise the full range of capabilities associated with the general multifluid model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Bias-Variance Trade-Off in Physics-Informed Neural Networks with Randomized Smoothing for High-Dimensional PDEs

Physics-Informed Neural Networks (PINNs) have triggered a paradigm shift in scientific computing, leveraging mesh-free properties and robust approximation capabilities. While proving effective for low-dimensional partial differential equations (PDEs), the computational cost of PINNs remains a hurdle in high-dimensional scenarios. This is particularly pronounced when computing high-order and high-dimensional derivatives in the physics-informed loss. Randomized Smoothing PINN (RS-PINN) introduces Gaussian noise for stochastic smoothing of the original neural net model, enabling the use of Monte Carlo methods for derivative approximation, which eliminates the need for costly automatic differentiation. Despite its computational efficiency, especially in the approximation of high-dimensional derivatives, RS-PINN introduces biases in both loss and gradients, negatively impacting convergence, especially when coupled with stochastic gradient descent (SGD) algorithms. We present a comprehensive analysis of biases in RS-PINN, attributing them to the nonlinearity of the Mean Squared Error (MSE) loss as well as the intrinsic nonlinearity of the PDE itself. We propose tailored bias correction techniques, delineating their application based on the order of PDE nonlinearity. The derivation of an unbiased RS-PINN allows for a detailed examination of its advantages and disadvantages compared to the biased version. Specifically, the biased version has a lower variance and runs faster than the unbiased version, but it is less accurate due to the bias. To optimize the bias-variance trade-off, we combine the two approaches in a hybrid method that balances the rapid convergence of the biased version with the high accuracy of the unbiased version. In addition to methodological contributions, we present an enhanced implementation of RS-PINN. Extensive experiments on diverse high-dimensional PDEs, including Fokker-Planck, Hamilton-Jacobi-Bellman (HJB), viscous Burgers’, Allen-Cahn, and Sine-Gordon equations, illustrate the bias-variance trade-off and highlight the effectiveness of the hybrid RS-PINN. Empirical guidelines are provided for selecting biased, unbiased, or hybrid versions, depending on the dimensionality and nonlinearity of the specific PDE problem.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Internal energy balance and aerodynamic heating predictions for hypersonic turbulent boundary layers

The elemental equation governing heat transfer in aerodynamic flows is the internal energy equation. For a boundary layer flow, a double integration of the Reynolds-averaged form of this equation provides an expression of the wall heat flux in terms of the integrated effects, over the boundary layer, of various physical processes: turbulent dissipation, mean dissipation, turbulent heat flux, etc. Recently available direct numerical simulation data for a Mach 11 cold-wall turbulent boundary layer allows a comparison of the exact contributions of these terms in the energy equation to the wall heat flux with their counterparts modeled in the Reynolds-averaged Navier-Stokes (RANS) framework. Various approximations involved in RANS, both closure models as well as approximations involved in adapting incompressible RANS models to a compressible form, are assessed through examination of the internal energy balance. There are a number of potentially problematic assumptions and terms identified through this analysis. Here, the effect of compressibility corrections of the dilatational dissipation type is explored, as is the role of the modeled turbulent dissipation, in the context of wall heat flux predictions. The results indicate several potential avenues for RANS model improvement for hypersonic cold-wall boundary-layer flows.

42 ENGINEERING↗

DOE OSTI2022

A Logarithmic Bayesian Approach to Quantum Error Detection

We consider the problem of continuous quantum error correction from a Bayesian perspective, proposing a pair of digital filters using logarithmic probabilities that are able to achieve near-optimal performance on a three-qubit bit-flip code, while still being reasonable to implement on low-latency hardware. These practical filters are approximations of an optimal filter that we derive explicitly for finite time steps, in contrast with previous work that has relied on stochastic differential equations such as the Wonham filter. By utilizing logarithmic probabilities, we are able to eliminate the need for explicit normalization and can reduce the Gaussian noise distribution to a simple quadratic expression. The state transitions induced by the bit-flip errors are modeled using a Markov chain, which for log-probabilities must be evaluated using a LogSumExp function. We develop the two versions of our filter by constraining this LogSumExp to have either one or two inputs, which favors either simplicity or accuracy, respectively. Using simulated data, we demonstrate that the single-term and two-term filters are able to significantly outperform both a double threshold scheme and a linearized version of the Wonham filter in tests of error detection under a wide variety of error rates and time steps.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Comparison of interband related optical transitions and excitons in ZnGeN 2 and GaN

The optical dielectric function of ZnGeN 2 is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)GW^ method using two different levels of approximation: the independent particle approximation (IPA) and the Bethe-Salpeter Equation (BSE) approach. The first allows us to relate peaks in ε 2 to specific bands and k-points but does not include electron-hole interaction effects. The second includes electron-hole interaction or excitonic effects. The corresponding changes in the shape of ε 2 (ω) are found to be similar to those in GaN. The screened Coulomb interaction W^ is here calculated including electron-hole interactions in the polarization function and gives a band structure already going beyond the random phase approximation. The static dielectric constants including only electronic screening, commonly referred to as ε∞ , were calculated separately by extrapolating the wave vector dependent macroscopic dielectric function in the long-wavelength limit. Below the quasiparticle gap, we find three bound excitons optically active for different polarization. The convergence of these bound excitons with respect to the density of the k-mesh used in the BSE is studied and found to require a fine mesh. It is also found that these bound excitons originate from only the lowest conduction band and the top three valence bands. To incorporate the lattice screening, we include a scaling factor (ε∞/ε 0 ) 2 , which allows us to obtain exciton binding energies of the correct order of magnitude similar to those in GaN. Here, the excitons are related to each of the three fold split valence bands and the splittings of the latter are also studied as function of strain. Finally, a relation between the anisotropic effective masses and the valence band splitting is pointed out and explained.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor

Abstract 2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS 2 , as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm 2 /Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin–orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron–phonon interactions, as well as scattering by point defects and extended defects.

Chemistry↗

DOE OSTI2024

Measurement of the Neutron Electromagnetic Form Factor Ratio at High Momentum Transfer

The inner structure of the nucleon (proton and neutron) remains a topic of great interest in nuclear and particle physics, after many decades of study. For example, understanding the quark-gluon dynamics inside the nucleon would shed light on how 99% of the nucleon mass is created. The neutron electromagnetic form factors, Gn E and Gn M , give important insights into the neutron structure. The Super BigBite Spectrometer (SBS) program at Jefferson Lab (JLab) seeks to extend the form factor measurements for both the proton and the neutron. The neutron electric form actor, Gn E , has been historically difficult to measure due to the short lifetime of the free neutron and the small value of Gn E . The GEn-II experiment is part of the SBS program and seeks to measure Gn E , significantly increasing the high momentum transfer coverage. A newly designed polarized 3He target increased the figure of merit by three times compared to previous measurements. The analysis of this data is especially challenging due to the unprecedented high-rate environment caused by the open nature of the spectrometer with a direct line of sight to the target. This required developing new Gas Electron Multiplier (GEM) particle trackers which can cover large areas demanded by this setup and handle particle rates up to 500 kHz/cm2. Rates this high over a large area is unprecedented in particle tracking systems and came with a number of challenges. Data taken in the SBS program was critical to understanding hardware and software solutions that improved the track reconstruction efficiency to be >97% with a position resolution of 70 ?m. In previous experiments the proton electromagnetic form factors, Gp E and Gp M were measured up to Q2 = 8.5 GeV2 and Q2 = 30 GeV2, respectively, while Gn E has only been measured up to Q2 = 3.4 GeV2. The GEn-II experiment has measured the neutron form factor ratio, Gn E/Gn M, at Q2 values of 2.90, 6.50, and 9.47 GeV2 by scattering a polarized electron beam with a polarized 3He target, used here as an effective polarized neutron target, and measuring the double spin asymmetry of the cross section. Previous Gn E measurements do not extend above Q2 = 3.4 GeV2, and therefore this analysis has extended the world data by almost three times. The background correction is especially difficult at the higher Q2 settings leading to large systematic errors. As very exploratory results from this early analysis of the data, we find for Q2 = 2.90 GeV2, Gn E = 0.0157 ±stat 0.0016 ±sys 0.0011, for Q2 = 6.50 GeV2, Gn E = 0.0067 ±stat 0.0019 ±sys 0.0005, and for Q2 = 9.46 GeV2, Gn E = 0.0046 ±stat 0.0023 ±sys 0.0005. These results are compared to predictions from the Dyson-Schwinger Equations (DSE) model and a Relativistic Constituent Quark Model (RCQM).

Jeffas, Sean↗

DOE OSTI2025

Modeling and Simulation of Fuel Dispersal During the Loss-of-Coolant Accident

This document is the compilation of the milestone portion to a larger end of project NEUP report. The executive summary of the modeling portion is provided below: In the event of cladding rupture during a postulated LOCA in a pressurized water reactor, fuel particles, along with fission gases, can be expelled into the reactor core from the fractured fuel rod, a phenomenon referred to as fuel dispersal. The initial stage of fuel dispersal is strongly influenced by the high-pressure ejection of fuel fragments, the size and geometry of the ruptured cladding, and the depressurization history of the fuel rod during the postulated LOCA transient. Depending on the location of the burst orifice relative to the quench front, the dispersal event represents an intricate three-phase flow and heat transfer phenomenon, where high-temperature fuel particles carried by the fission gases interact with the coolant within the narrow subchannels of the fuel assemblies, inducing localized phase change. Given the unique multiphysics nature of this phenomena, the current study develops a dedicated computational framework to predict the mass distribution and cooling of dispersing fuel particles, facilitating post-accident assessment and management of the fuel assemblies. Considering the scale of nuclear reactor applications, a continuum three-fluid model is proposed for simulating the transport of solids within the reactor core. With high-temperature fuel fragments within the liquid media, nucleation sites inducing phase changes are dispersed within the flow domain. Coupled with the fact that the transient dispersal event occurs on different time scales than other three-phase flow applications, this study derives a time-averaged three-fluid flow model without losing generality. The assumptions regarding the continuum treatment of the solid phase and the modeling of fuel dispersal behavior are incorporated to simplify the governing equations and derive applicable closure relations. The computational validation of the model was conducted using adiabatic experimental results obtained from ongoing research at Oregon State University, focusing on characterizing fuel dispersal behavior during simulated LOCA conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched the probability density functions reported in experimental studies. The transport of fuel particles within a scaled 5 × 5 lattice of a pressurized-water reactor rod bundle geometry was modeled through a two-fluid Eulerian framework. The required boundary conditions were evaluated from the fuel performance code BISON in a postulated large-break LOCA scenario. The modeling framework considered solid fuel particles as granular matter, interacting with the gaseous dry steam phase and fission gases through the governing interfacial momentum exchange between the participating fluids. The simulation results provided the volume fraction of the solids obtained at the bottom surface of the enclosing tank geometry. Postulated LOCA leading to fuel dispersal phenomena involves the strong coupling between fuel thermomechanics, cladding deformation, thermal-hydraulics, and fuel particle transport. Incorporation of such a strong coupling in numerical simulation is performed by coupling the multiphysics solvers. In the case of fuel dispersal, a strong coupled simulation can be performed by coupling the BISON code for fuel performance, the TRACE code for system-level thermal hydraulics, and fuel particle transport in Multiphysics Object-Oriented Simulation Environment (MOOSE). For such intricate infrastructure, the MOOSE Framework eases the data transfer between codes. The recent version of MOOSE has incorporated the Navier-Stokes module for the fluid flow. An exploratory exercise was done to gain familiarity with finite volume capabilities in the MOOSE framework to incorporate the Spalart-Allmaras (SA) turbulence model. New finite-volume and auxiliary kernels were introduced to assemble the SA transport equation, compute turbulent viscosity, and evaluate wall distance and diagnostic turbulence terms, fully integrated with existing Navier-Stokes modules. A turbulent lid-driven cavity at a Reynolds number of approximately 10,000 is used for verification. MOOSE shows the robust solver convergence and produces the turbulent features. But it underpredicts the velocity profile and turbulent quantities, emphasizing the need to develop improved SA near-wall treatments (e.g., low-Re corrections or wall functions) as a key direction for future work.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Asymmetry between deuterium and tritium turbulent particle flows

The asymmetry between deuterium (D) and tritium (T) turbulent particle fluxes in mixed D–T plasmas is studied with numerical simulations of nonlinear gyrokinetic turbulence in ion temperature gradient-dominated and trapped electron mode-dominated regimes. At 50–50 D–T concentration, the asymmetry, or flow separation, between D and T fluxes is such that the tritium is better confined than the deuterium in both regimes. To supplement the nonlinear simulations, an analytic quasilinear theory of the particle flux symmetry breaking is developed and is valid for general electron dynamics. Furthermore, this theory correctly predicts the numerically computed deviation in the ion density fraction (from 50–50), or ion density gradient (from the electron gradient), required to restore equal deuterium and tritium fluxes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Exact-Factorization-Based Surface Hopping for Multistate Dynamics

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, introduces an additional term in the electronic equation of surface hopping that couples electronic states through the quantum momentum. Furthermore, this term not only provides a first-principles description of decoherence, but here we show it is crucial to accurately capture nonadiabatic dynamics when more than two states are occupied at any given time. Using a vibronic coupling model of the uracil cation, we show that the lack of this term in traditional surface-hopping methods, including those with decoherence corrections, leads to failure to predict the dynamics through a three-state intersection, while SHXF performs similarly to the multiconfiguration time-dependent Hartree quantum dynamics benchmark.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Type Ia Supernova Growth-rate Measurement with LSST Simulations: Intrinsic Scatter Systematics

Measurement of the growth rate of structures (fσ 8 ) with Type Ia supernovae (SNe Ia) will improve our understanding of the nature of dark energy and enable tests of general relativity. In this paper, we generate simulations of the 10 yr SN Ia data set of the Rubin-LSST survey, including a correlated velocity field from an N-body simulation and realistic models of SNe Ia properties and their correlations with host-galaxy properties. We find, similar to SN Ia analyses that constrain the dark energy equation-of-state parameters w 0 w a , that constraints on fσ 8 can be biased depending on the intrinsic scatter of SNe Ia. While for the majority of intrinsic scatter models we recover fσ 8 with a precision of ∼13%–14%, for the most realistic dust-based model, we find that the presence of non-Gaussianities in Hubble diagram residuals leads to a bias on fσ 8 of ∼ −20%. When trying to correct for the dust-based intrinsic scatter, we find that the propagation of the uncertainty on the model parameters does not significantly increase the error on fσ 8 . We also find that while the main component of the error budget of fσ 8 is the statistical uncertainty (>75% of the total error budget), the systematic error budget is dominated by the uncertainty on the damping parameter, σ u , that gives an empirical description of the effect of redshift space distortions on the velocity power spectrum. Our results motivate a search for new methods to correct for the non-Gaussian distribution of the Hubble diagram residuals, as well as an improved modeling of the damping parameter.

Carreres, Bastien [Duke Univ., Durham, NC (United ↗