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DOE OSTI2021

District EnErgy Planner (DEEP) v2

The District EnErgy Planner - DEEP is an Mixed Integer Linear Programming (MILP) optimization software tool to solve district energy system, technology configuration, operation strategies, and energy retail business schemes. DEEP takes user input energy demand on heating, cooling and electricity demand. Energy loss through pipeline is calculated for heating and cooling from central plants. The optimal system configuration to minimize the district energy system life cycle cost or minimize CO2 emission is calculated based on energy balance equations and various constraints. The recent update on DEEP include a feature of waste heat utilization energy balance based optimization to take into accounts of different temperature bands of heat into account to maximize system efficiency. Another feature is to optimize district energy retail by provide optimal pricing scheme for heating, cooling and electricity to end users to incorporate district to grid demand response.

Feng, Wei↗

DOE OSTI2026

Velocity-space Origins of the Pressure–Strain Interaction in Multipopulation Distributions and Its Application to Magnetic Reconnection

A forefront research question is how energy evolves in weakly collisional plasmas for which departures from local thermodynamic equilibrium (LTE) are significant. The standard approach is studying the terms in the non-LTE energy evolution equation derived by taking the second moment of the Boltzmann equation, but the resultant fluid metrics do not retain information about which particles at which velocities drive energy evolution. A widely studied channel for internal energy density evolution is the pressure–strain interaction. Here, we employ the kinetic pressure–strain, a phase-space diagnostic whose velocity-space integral recovers the pressure–strain interaction to disambiguate the contributions to the pressure–strain interaction from disparate particle populations in composite phase-space densities. We develop phase-space analogs of the pressure–strain interaction decompositions to provide the phase-space origins of normal versus sheared flow. We introduce the “kinetic strain-rate” tensor, the phase-space analog of the strain-rate tensor, which we argue is needed to interpret the phase-space origins of the pressure–strain interaction. To demonstrate the utility of these quantities, we investigate them for composite electron distributions near the electron diffusion region in two-dimensional particle-in-cell simulations of antiparallel symmetric magnetic reconnection. We find that the phase-space-based diagnostics isolate the roles of distinct populations. These results contribute to a growing body of work providing new methods for quantifying phase-space energy evolution for a broad array of processes, from magnetic reconnection to collisionless shocks and turbulence, opening new pathways for answering longstanding problems of particle energization in weakly collisional plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Dark Energy Survey Year 6 Results: Cosmological Constraints from Galaxy Clustering and Weak Lensing

We present cosmology results combining galaxy clustering and weak gravitational lensing measured in the full six years (Y6) of observations by the Dark Energy Survey (DES) covering $\sim$5000 deg$^2$. We perform a large-scale structure analysis using three two-point correlation functions (3$\times$2pt): (i) cosmic shear from 140 million source galaxy shapes, (ii) galaxy clustering of 9 million lens galaxy positions, and (iii) galaxy-galaxy lensing from their cross-correlation. We model the data in flat $Λ$CDM and $w$CDM cosmologies. The combined analysis yields $S_8\equiv σ_8 (Ω_{\rm m}/0.3)^{0.5} = 0.789^{+0.012}_{-0.012}$ and matter density $Ω_{\rm m} = 0.333^{+0.023}_{-0.028}$ in $Λ$CDM (68% CL), where $σ_8$ is the clustering amplitude. These constraints show a (full-space) parameter difference of 1.8$σ$ from a combination of cosmic microwave background (CMB) primary anisotropy datasets from Planck 2018, ACT-DR6, and SPT-3G DR1. Projected only into $S_8$ the difference is $2.6σ$. In $w$CDM the Y6 3$\times$2pt results yield $S_8 = 0.782^{+0.021}_{-0.020}$, $Ω_{\rm m} = 0.325^{+0.032}_{-0.035}$, and dark energy equation-of-state parameter $w = -1.12^{+0.26}_{-0.20}$. For the first time, we combine all DES dark-energy probes: 3$\times$2pt, SNe Ia, BAO and Clusters. In $Λ$CDM this combination yields a $2.8σ$ parameter difference from the CMB. When combining DES 3$\times$2pt with other low-redshift datasets (DESI DR2 BAO, DES SNe Ia, SPT clusters), we find a 2.3$σ$ parameter difference with CMB. A joint fit of Y6 3$\times$2pt, CMB, and those low-redshift datasets produces the tightest $Λ$CDM constraints to date: $S_8 = 0.806^{+0.006}_{-0.007}$, $Ω_{\rm m} = 0.302^{+0.003}_{-0.003}$, $h = 0.683^{+0.003}_{-0.002}$, and $\sum m_ν< 0.14$ eV (95% CL). In $w$CDM, this combination yields $w = -0.981^{+0.021}_{-0.022}$.

Abbott, T. M.C. [Cerro-Tololo InterAmerican Obs.]↗

DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Gurney Equation Change for the Symmetric Sandwich

Sixteen symmetric sandwiches of explosive/copper have been fired. The traditional Gurney equation for energy density is found to be 3–8 % low compared to Cylinder test results. The suggestion is made to divide the Gurney energy by the square of the cosine of the edge angle caused by the fanning out of the metal. Finally, this introduces a fundamental correction to the Gurney equation for the unidirectional nature of detonation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2021

Dirac systems with magnetic field and position-dependent mass: Darboux transformations and equivalence with generalized Dirac oscillators

Highlights: • We construct Darboux transformations for Dirac systems with position-dependent mass. • Our systems are either Dirac oscillators or coupled to a magnetic field. • We use our Darboux transformation to construct new solvable Dirac systems. We construct a Darboux transformation for a class of two-dimensional Dirac systems at zero energy. Our starting equation features a position-dependent mass, a matrix potential, and an additional degree of freedom that can be interpreted either as a magnetic field perpendicular to the plane or a generalized Dirac oscillator interaction. We obtain a number of Darboux-transformed Dirac equations for which the zero energy solutions are exactly known.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids

Excitons are prevalent in semiconductors and insulators, and their binding energies are critical for optoelectronic applications. The state-of-the-art method for first-principles calculations of excitons in extended systems is the ab initio GW-Bethe-Salpeter equation (BSE) approach, which can require a fine sampling of reciprocal space to accurately resolve solid-state exciton properties. Here, in this study, we show, for a range of semiconductors and insulators, that the commonly employed approach of uniformly sampling the Brillouin zone can lead to underconverged exciton binding energies, as impractical grid sizes are required to achieve adequate convergence. We further show that nonuniform sampling of the Brillouin zone, focused on the region of reciprocal space where the exciton wave function resides, enables efficient rapid numerical convergence of exciton binding energies at a given level of theory. We propose a well-defined convergence procedure, which can be carried out at relatively low computational cost and which in some cases leads to a correction of previous best theoretical estimates by almost a factor of 2, qualitatively changing the predicted exciton physics. These results call for the adoption of nonuniform sampling methods for ab initio GW-BSE calculations and for revisiting previously computed values for exciton binding energies of many systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Assessment of flamelet/progress variable methods for supersonic combustion

Tabulated chemistry models, including the flamelet/progress variable approach, have been successfully used for a variety of turbulent flame simulations. The progress variable describes the progress of reactions in a system and parameterizes a lookup table of thermochemical variables. This approach reduces the cost of simulations, transporting only one scalar (progress variable) instead of the many species mass fractions required for detailed chemistry. Originally developed for low Mach number flame simulations, recent works have focused on extensions of this approach to compressible flames, supersonic combustion, and detonations, with applications such as scramjet combustors and rotating detonation engines. Unlike low Mach simulations, compressible flow simulations require solving the energy transport equation, which is coupled to the equation of state. This leads to additional modeling challenges regarding the thermodynamics and its impact on the chemistry. The validity of modeling assumptions, for example the relationship between energy and temperature, also varies with the combustion regime. The present work provides a detailed assessment of the existing strategies for chemistry tabulation for compressible/supersonic combustion, including detonations. A priori analysis indicates that approximations which are reasonable for weakly compressible flames may break down for shock-induced combustion. Furthermore, the analysis identifies specific assumptions and approximations that do not hold for detonations, emphasizing that care must be taken when applying tabulated chemistry models outside their intended combustion regimes.

Detonations↗

DOE OSTI2022

A fast and accurate modeling approach for water and steam thermodynamics with practical applications in district heating system simulation

In U.S. district heating (DH) systems, steam is the most common heat transport medium. Industry demand for new advanced modeling capabilities of complete steam DH systems is increasing; however, the existing models for water/steam thermodynamics are too slow for large system simulations because of computationally expensive algebraic loops that require the solution to nonlinear systems of equations. For practical applications, this work presents a novel split-medium approach that implements numerically efficient liquid water models alongside various water/steam models, breaking costly algebraic loops by decoupling mass and energy balance equations. New component models for steam DH systems are also presented. We implemented the models in the equation based Modelica language and evaluated accuracy and computing speed across multiple scales: from fundamental thermodynamic properties to complete districts featuring 10 to 200 buildings. Compared to district models with the IF97 water/steam model and equipment models from the Modelica Standard Library, the new implementation improves the scaling rate for large districts from cubic to quadratic with negligible compromise to accuracy. Additionally, for an annual simulation with 180 buildings, this translates to a computing time reduction from 33 to 1-1.5 h. These results are critically important for industry practitioners to simulate steam DH systems at large scales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Analysis of the neutron matter equation of state and the symmetry energy up to fourth order of chiral effective field theory

We present predictions for the neutron matter equation of state, from leading to fourth order of chiral effective field theory, using recently developed, accurate chiral nucleon-nucleon potentials. For the many-body method, we employ the nonperturbative particle-particle ladder approximation, that is, we solve the G-matrix equation. Furthermore, we find the impact of subleading three-neutron forces to be mild and attractive. We also show order-by-order predictions for the symmetry energy, and discuss its density dependence in relation to empirical constraints. For the nuclear matter equation of state, in this work we adopt an empirical parametrization with good saturation properties. This is to highlight, specifically, the energy and pressure in neutron matter, particularly when comparing with empirical constraints.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Transient behavior of drift and ionization in atmospheric pressure nitrogen discharge

The fluid models are frequently used to describe a non-thermal plasma such as a streamer discharge. The required electron transport data and rate coefficients for the fluid model are parametrized using the local field approximation (LFA) in first order models and the local-mean-energy approximation (LMEA) in second order models. We performed Monte Carlo simulations in Nitrogen gas with step changes in the E/N (reduced electric field) to study the behavior of the transport properties in the transient phase. During the transient phase of the simulation, we extract the instantaneous electron mean energy, which is different from the steady state mean electron energy, and the corresponding transport parameters and rate coefficients. Our results indicate that the mean electron energy is not a suitable parameter for mobility/drift of electrons due to big difference in momentum relaxation and energy relaxation. Furthermore, the high energy threshold rates such as ionization show a strong correlation to mean electron energy. In second order models where the energy-balance equation is solved, we suggest that it would rather be appropriate to use the local electric field to find electron drift velocity in gases such as Nitrogen and the local mean electron energy to determine the ionization and excitation rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

A revised SALT2 surface for fitting Type Ia supernova light curves

ABSTRACT We present a revised Spectral Adaptive Light Curve Template (SALT2) surface (SALT2-2021) for fitting the light curves of Type Ia supernovae (SNe Ia), which incorporates new measurements of zero-point calibration offsets and Milky Way extinction. The most notable change in the new surface occurs in the UV region. This new surface alters the distance measurements of SNe Ia, which can be used to investigate the nature of dark energy by probing the expansion history of the Universe. Using the revised SALT2 surface on public data from the first 3 yr of the Dark Energy Survey Supernova Program (combined with an external low-z SNe Ia sample) and combining with cosmic microwave background constraints, we find a change in the dark energy equation-of-state parameter, Δw = 0.015 ± 0.004. This result highlights the continued importance of controlling and reducing systematic uncertainties, particularly with the next generation of supernova analyses aiming to improve constraints on dark energy properties.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Design of a prototypical natural circulation water-based reactor cavity cooling system (RCCS) for a pebble-bed generic FHR

A prototypical natural circulation water-based reactor cavity cooling system (RCCS) for the UC Berkeley Mark-1 pebble-bed gFHR is designed based on one-dimensional thermal hydraulics modeling and optimization implemented in an in-house MATLAB code. The model employs a lumped core consisting of fuel pebble and graphite pebble regions, while the graphite reflector, vessel, and RCCS are represented as separate but energy-coupled regions. The model is derived based on steady state energy balance equations accounting for conductive heat transfer from the lumped core to the vessel and subsequent radiative heat transfer to the RCCS and convective heat transfer in the water. Further, mass flow rate is calculated based on momentum and thermal energy balance in the RCCS. Starting with ANL’s water NSTF as baseline, effects of RCCS design parameters such as size of the plate between pipes, pipe diameter, source-to-sink distance, surface emissivity, and pitch from the core are examined in an integral effects framework which accounts for subsequent variation of the mass flow rate, number of pipes, convection coefficient, mean region and surface temperatures, radiative view factors, and water outlet temperature. The importance of including a prototypical reactor design in RCCS design calculations is emphasized as the calculations show that temperature drops from the core to the RCCS fluid to transfer the heat tend to be the limitation not the heat removal capacity of the fluid. A closed-loop design is obtained with capability to safely remove up to 0.72% of the nominal reactor power at maximum estimated peak conditions and 0.40% at shutdown. The design is based on physics calculations and does not account for economic optimization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Probing Physics beyond the Standard Model through Combined Analyses of Next-generation Type Ia Supernova, Cosmic Microwave Background, and Baryon Acoustic Oscillation Surveys

Observations of Type Ia supernovae (SNe Ia), which probe the late Universe, together with baryon acoustic oscillations (BAO) and the cosmic microwave background (CMB), which probe the intermediate and early epochs, provide complementary constraints on the expansion history of the Universe. In this work, we forecast constraints on dark energy and other extensions to the standard cosmological model by combining the SN Ia sample expected from the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST), data from current and forthcoming CMB surveys, and BAO measurements from the Dark Energy Spectroscopic Instrument (DESI). For the CMB, we use temperature, polarization, and lensing power spectra (TT/EE/TE/ϕϕ) from the South Pole Telescope, the planned Advanced Simons Observatory, and a CMB-S4–like experiment. We derive constraints on ΛCDM and its extensions involving the dark energy equation-of-state parameters (w 0 , w a ) and the sum of neutrino masses ∑m ν using a Markov Chain Monte Carlo (MCMC) sampling framework. We find that the LSST Year 3 SN Ia sample can improve upon the DES Year 5 dark energy constraints by a factor of 2−2.5×, with the gains driven primarily by the significantly higher SN Ia density in the LSST sample. Similarly, DESI-DR3 shows up to a 1.8× improvement on dark energy parameters over DR2, driven largely by the substantial increase in the low-redshift sample. Combining CMB with LSST-Y3-SN Ia and DESI-DR3-BAO yields σ(w 0 ) = 0.028 and σ(w a ) = 0.11 for w 0 w a CDM cosmology with the results being largely independent of the CMB dataset. The constraints weaken by 10%–30% when freeing ∑m ν and spatial curvature. Moreover, the joint analysis of the three datasets can enable a 2σ–3σ detection of ∑m ν .

Raghunathan, Srinivasan [University of California;↗

DOE OSTI2020

Role of opacity at the 9 keV back lighter energy used in measuring the equation of state of boron at pressures up to a Gbar

Many experiments have been conducted at the National Ignition Facility to measure the equation of state Hugoniot of plastic, boron, and diamond at extreme pressures up to a Gbar. The “Gbar” design employs a strong spherically converging shock launched through a solid ball of material using a hohlraum radiation drive. The shock front conditions are characterized using X-ray radiography, typically at energies near 9 keV. Here we examine how the opacity of boron at 9 keV changes at high pressures and temperatures. Understanding this is vital to unfolding the density in the shock front as pressures exceed 100 Mbar. We compare opacity calculations from a number of methods including the legacy XSN opacity tables, super transition array (STA), average atom (AVAT), and detailed configuration accounting (DCA) methods. We examine how the changing opacity is correlated with the K-shell occupation calculated using the opacity methods as well as other electronic structure methods such as MECCA, Purgatorio, and an all-electron Kohn-Sham density functional theory calculation that uses optimized all-electron norm-conserving Vanderbilt pseudopotentials (ONCV). We also examine the relative contribution of free-free opacity to the overall opacity, which is dominated by bound-free absorption.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Constraints on the Cosmic Expansion Rate at Redshift 2.3 from the Lyman- α Forest

We determine the product of the expansion rate and angular-diameter distance at redshift z =2.3 from the anisotropy of Lyman-α (Ly⁢α) forest correlations measured by the Sloan Digital Sky Survey (SDSS). Our result is the most precise from large-scale structure at z > 1. Using the flat Λ cold dark matter model we determine the matter density to be Ω m = 0.3⁢6$^{+0.03}_{–0.04}$ from Ly⁢α alone. This is a factor of 2 tighter than baryon acoustic oscillation results from the same data due to our use of a wide range of scales (25 < r < 180 ℎ –1 Mpc). Using a nucleosynthesis prior, we measure the Hubble constant to be H o = 63.2 ± 2.5 km/s/Mpc. In combination with other SDSS tracers, we find H o = 67.2 ± 0.9 km/s/Mpc and measure the dark energy equation-of-state parameter to be w = –0.90 ± 0.12. Our Letter opens a new avenue for constraining cosmology at high redshift.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Electrically Powered High-Salinity Brine Separation Using Dimethyl Ether

Dewatering highly saline aqueous streams, from mining and geothermal leachates to industrial wastewater, is essential for effective resource recovery and safe disposal. Membraneless water extraction (MWE) uses a low-polarity solvent to separate water from concentrated aqueous solutions. In this study, we design a new MWE that uses dimethyl ether (DME) to selectively extract water from high-salinity brines, leveraging the volatility of DME to achieve rapid solvent recovery. By separating water and dissolved salts at a liquid–liquid interface, MWE minimizes the deleterious effects of scaling on vulnerable membrane and heat exchanger surfaces, reducing the need for extensive pretreatment and expensive materials. We begin by developing a computational framework for a multistage counterflow liquid–liquid contactor, which extracts water into DME, coupled with a multistage solvent regenerator that uses vapor compression to efficiently separate the desalinated water from the DME extractant. Excess Gibbs free energy and equation of state frameworks are used to model fluid phase equilibria in water–DME–sodium chloride (NaCl) mixtures, with interaction parameters estimated from experimental data. Incorporating equilibrium calculations into a system-scale computational model, we examine the performance of MWE using DME for the first time. Our analysis demonstrates that MWE can concentrate seawater desalination brine (>1.0 mol NaCl kg –1 ) to zero-liquid discharge salinities, with an energy consumption of under 50 kW h per m 3 of water extracted with a solvent recovery ratio greater than 99.9%. We highlight the importance of staging the vapor compression process to simultaneously minimize energy consumption while enabling brine concentration and product water solvent contamination. Finally, the thermodynamic framework developed here allows for the robust evaluation of new MWE solvents and systems for critical brine concentration and fractional precipitation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗