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DOE OSTI2026

Citric Acid Functionalized Natural Fibers to Enhance Thermal Stability and Moisture Resistance in Polylactic Acid Composites

Cellulosic fibers can impart many unique benefits into composite applications, such as reduced weight or structural reinforcement; however, these materials also increase hygroscopicity and decrease thermal stability, restricting broader applications. The present work adapted an experimental process for functionalizing the cellulose surface using citric acid (CA) for three fibers: a 100% cellulose bleached soft Kraft pulp (e.g., creafill) and two natural fibers with similar composition but different fiber morphology, flax fiber and banana fiber. The process uses CA with a sodium hypophosphite (SHP) catalyst to chemically functionalize fiber surfaces, and the reaction mechanism was investigated through Fourier Transform Infrared Spectroscopy (FTIR), which suggested a grafting mechanism rather than a surface-based crosslinking between neighboring sites. Functionalized fibers were compounded into polylactic acid (PLA) at 20 wt.% to better understand how this functionalization might impact critical performance properties like thermal stability, crystallization, thermal mechanical properties, and water uptake of these composites. The study demonstrated varying levels of efficacy for the functionalization of cellulosic fibers with CA/SHP and the fiber with the most open microstructure, e.g., banana fiber, exhibited the largest change in its properties with a 38% reduction in water uptake compared to untreated banana fiber composites. Parallel evaluation of the functionalization process for different fibers demonstrates the importance of fiber morphology on surface modification and can enable their use in composites by demonstrating the efficacy of this potentially low-cost, low-toxicity method for reducing hygroscopicity and improving thermal stability.

citric acid↗

DOE OSTI2025

General field evaluation in high-order meshes on GPUs

Robust and scalable function evaluation at any arbitrary point in the finite/spectral element mesh is required for querying the partial differential equation solution at points of interest, comparison of solution between different meshes, and Lagrangian particle tracking. This is a challenging problem, particularly for high-order unstructured meshes partitioned in parallel with MPI, as it requires identifying the element that overlaps a given point and computing the corresponding reference space coordinates. Here, we present a robust and efficient technique for general field evaluation in large-scale high-order meshes with quadrilaterals and hexahedra. In the proposed method, a combination of globally partitioned and processor-local maps are used to first determine a list of candidate MPI ranks, and then locally candidate elements that could contain a given point. Next, element-wise bounding boxes further reduce the list of candidate elements. Finally, Newton’s method with trust region is used to determine the overlapping element and corresponding reference space coordinates. Since GPU-based architectures have become popular for accelerating computational analyses using meshes with tensor-product elements, specialized kernels have been developed to utilize the proposed methodology on GPUs. The method is also extended to enable general field evaluation on surface meshes. The paper concludes by demonstrating the use of the proposed method in various applications ranging from mesh-to-mesh transfer during r-adaptivity to Lagrangian particle tracking.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Linking thermoset ink rheology to the stability of 3D-printed structures

Thermoset polymer composites show promise for additive manufacturing (AM) applications to address some of the limitations of the more widely used thermoplastic feedstock materials. Thermosets offer attractive mechanical properties while providing excellent interlayer bonding, high thermal and chemical stability, and reduced energy consumption as a result of deposition at room temperature. However, since thermoset resins rely on a crosslinking reaction to solidify, rather than quickly cooling like thermoplastics, viscoelastic properties must be relied upon to maintain deposited shape after deposition until crosslinking can occur. This fact has not impeded development and characterization of new thermoset feedstocks on the small scale, but recent efforts to increase scale of thermoset printing have highlighted issues with structural stability under self-weight. This study addresses issues of self-weight by investigating the mechanisms that cause collapse of tall, thin printed walls. Using nanoclay- and fumed silica-filled epoxy feedstocks, this work compares the collapse height for printed walls to stability models based on yielding and buckling mechanics. Inputs for these models – shear yield stress and storage modulus – were taken directly from parallel plate rheometry measurements. Model predictions were found to be in good agreement with experimental results, where both yielding and buckling behavior were observed, provided the rheological properties after a shear excursion were used as inputs. This work establishes a direct link between basic rheological properties of the feedstock, geometry of the printed object, and achievable height. Overall, the results presented highlight the importance of understanding recovery behavior in thermoset feedstocks and provide valuable guidance on the development of more effective direct-ink writing feedstock materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Magnetic electron collimation in three-dimensional semi-metals

While electrons moving perpendicular to a magnetic field are confined to cyclotron orbits, they can move freely parallel to the field. This simple fact leads to complex current flow in clean, low carrier density semi-metals, such as long-ranged current jets forming along the magnetic field when currents pass through point-like constrictions. Occurring accidentally at imperfect current injection contacts, the phenomenon of "current jetting" plagues the research of longitudinal magneto-resistance, which is particularly important in topological conductors. Here we demonstrate the controlled generation of tightly focused electron beams in a new class of micro-devices machined from crystals of the Dirac semi-metal Cd 3 As 2 . The current beams can be guided by tilting a magnetic field and their range tuned by the field strength. Finite element simulations quantitatively capture the voltage induced at faraway contacts when the beams are steered towards them, supporting the picture of controlled electron jets. These experiments demonstrate direct control over the highly non-local signal propagation unique to 3D semi-metals in the current jetting regime, and may lead to applications akin to electron optics in free space.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Accelerating Collective Communication in Data Parallel Training across Deep Learning Frameworks

This work develops new techniques within Horovod, a generic communication library supporting data parallel training across deep learning frameworks. In particular, we improve the Horovod control plane by implementing a new coordination scheme that takes advantage of the characteristics of the typical data parallel training paradigm, namely the repeated execution of collectives on the gradients of a fixed set of tensors. Using a caching strategy, we execute Horovod’s existing coordinator-worker logic only once during a typical training run, replacing it with a more efficient decentralized orchestration strategy using the cached data and a global intersection of a bitvector for the remaining training duration. Next, we introduce a feature for end users to explicitly group collective operations, enabling finer grained control over the communication buffer sizes. To evaluate our proposed strategies, we conduct experiments on a world-class supercomputer — Summit. We compare our proposals to Horovod’s original design and observe 2x performance improvement at a scale of 6000 GPUs; we also compare them against tf.distribute and torch.DDP and achieve 12% better and comparable performance, respectively, using up to 1536 GPUs; we compare our solution against BytePS in typical HPC settings and achieve about 20% better performance on a scale of 768 GPUs. Finally, we test our strategies on a scientific application (STEMDL) using up to 27,600 GPUs (the entire Summit) and show that we achieve a near-linear scaling of 0.93 with a sustained performance of 1.54 exaflops (with standard error +- 0.02) in FP16 precision.

Romero, Joshua↗

DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

High Thermoelectric Performance in 2D Sb 2 Te 3 and Bi 2 Te 3 Nanoplate Composites Enabled by Energy Carrier Filtering and Low Thermal Conductivity

Thermoelectrics are an important class of materials with great potential in alternative energy applications. In this study, two-dimensional (2D) nanoplates of the layered chalcogenides, Sb 2 Te 3 and Bi 2 Te 3 , are synthesized and composites of the two are investigated for their thermoelectric properties. The two materials, Sb 2 Te 3 and Bi 2 Te 3 , were synthesized as hexagonal, 2D nanoplates via a colloidal polyol route. The as-synthesized Sb 2 Te 3 and Bi 2 Te 3 vary drastically from one another in their lateral and vertical dimensions as revealed by scanning electron microscopy and atomic force microscopy. The single crystalline nanoplate nature is deduced by high-resolution transmission electron microscopy and selected area electron diffraction. Nanoplates have well-defined hexagonal facets as seen in the scanning and transmission electron microscopy images. The nanoplates were consolidated as an anisotropic nanostructured pellet via spark plasma sintering. Preferred orientation observed in the powder X-ray diffraction pattern and scanning electron microscopy images of the fractured pellets confirm the anisotropic structure of the nanoplates. Thermoelectric properties in the parallel and perpendicular directions were measured, revealing strong anisotropy with a significant reduction to thermal conductivity in the perpendicular direction due to increased phonon scattering at nanoplate interfaces. All compositions, except that of the 25% Bi 2 Te 3 nanoplate composite, behave as degenerate semiconductors with increasing electrical resistivity as the temperature increases. The Seebeck coefficient is also increased dramatically in the nanocomposites, the highest reaching 210 μV/K for 15% Bi 2 Te 3 . The increase in Seebeck is attributed to energy carrier filtering at the nanoplate interfaces. Overall, these enhanced thermoelectric properties lead to a drastic increase in the thermoelectric performance in the perpendicular direction, with zT ~ 1.26, for the 15% Bi 2 Te 3 nanoplate composite at 450 K.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Orthogonal chemical genomics approaches reveal genomic targets for increasing anaerobic chemical tolerance in Zymomonas mobilis

Genetically engineered microbes have the potential to increase efficiency in the bioeconomy by overcoming growth-limiting production stress. Screens of gene perturbation libraries against production stressors can identify high-value engineering targets, but follow-up experiments needed to guard against false positives are slow and resource-intensive. In principle, the use of orthogonal gene perturbation approaches could increase recovery of true positives over false positives because the strengths of one technique compensate for the weaknesses of the other, but, in practice, two parallel screens are rarely performed at the genome scale. Here, we screen genome-scale CRISPRi (CRISPR interference) knockdown and transposon insertion libraries of the bioenergy-relevant Alphaproteobacterium, Zymomonas mobilis, against growth inhibitors commonly found in deconstructed plant material. Integrating data from the two gene perturbation techniques, we established an approach for defining engineering targets with high specificity. This allowed us to identify all known genes in the cytochrome bc1 and cytochrome c synthesis pathway as potential targets for engineering resistance to phenolic acids under anaerobic conditions, a subset of which we validated using precise gene deletions. Strikingly, this finding is specific to the cytochrome bc1 and cytochrome c pathway and does not extend to other branches of the electron transport chain. We further show that exposure of Z. mobilis to ferulic acid causes substantial remodeling of the cell envelope proteome, as well as the downregulation of TonB-dependent transporters. Our work provides a generalizable strategy for identifying high-value engineering targets from gene perturbation screens that is broadly applicable.

CRISPRi↗

DOE OSTI2024

IDAES-PSE 2.7.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.7.0 Release Highlights New features: AutoScaler and CustomScalerBase classes: Such tools are the core of the new scaling framework being implemented in IDAES. Wider adoption of scaling tools among users will result in quicker and more robust model solutions. Scaler for equilibrium reactor and saponification properties: These scaler models are examples to follow for how to use the new scaling tools. ONNX Surrogate support from Optimization & Machine Learning Toolkit (OMLT): ONNX is an open standard format to save and load ML/AI models that is widely supported by all major frameworks. This capability makes it easier for IDAES users to create surrogate models and use them without having to support each framework individually. 1D Membrane Model for CO2 Capture and Utilization: Supports ongoing efforts for modeling and optimizing polymer membrane processes for CO2 capture and conversion into formic acid. StreamScaler unit model: Unrelated to the CustomScalerBase, this unit model allows a stream’s extensive variables to be scaled by a fixed factor. This allows streams being processed by multiple units in parallel to be scaled down to unit scale and scaled back up to process scale. Bug fixes or improvements: Scaling, EoS, Diagnostics tool, Modular Properties, tests & documentation Deprecations: Old Cubic EoS

AS↗

DOE OSTI2024

Evaluation of DED and LPBF Fe-based Alloys Process Application Envelopes based on Performance, Process Economics, Supply Chain Risks, and Reactor-specific Targeted Components

The U.S. Department of Energy (DOE), Office of Nuclear Energy (NE), Advanced Materials and Manufacturing Technologies (AMMT) program aims to develop extreme-environment materials solutions for use in the deployment of advanced nuclear reactors and the sustainment of the current fleet. To achieve this objective, a combination of experiment, a computational tool, and machine learning (ML) for the design of materials is adopted for the maturation of materials for nuclear technology. Through advanced manufacturing techniques such as laser powder bed fusion (LPBF) and laser powder direct energy deposition (LP-DED), components with complex geometries can be fabricated with reduced time and effort. Such advanced manufacturing methods can also provide the opportunity to improve materials performance through optimized microstructures and mechanical properties. However, existing engineering alloys are not always well suited for fabrication with additive manufacturing (AM), as their compositions have been tuned to optimize fabrication via conventional methods. Thus, similar alloys with modified compositions that are better suited for AM can be studied for improved performance. Over the past three years, the AMMT teams from Argonne National Laboratory (ANL) and Pacific Northwest National Laboratory (PNNL) studied various known Fe-based alloys by evaluating their initial printability using LPBF, and an AMMT-developed down-selection and decision matrix reduced the number of alloys to be studied from six to three in fiscal year (FY) 2024. Additionally, in FY 2024, for parallel evaluation, these three alloys were studied using LPDED. While LPBF is better for small- to medium-sized components with high detail and internal features, LP-DED combines a material feed system to place the powder onto the exact spot where the laser will melt the material. This AM method can be easily scaled to extremely large components and provides high build rate speeds compared to those of conventional LPBF systems. Additionally, DED is a better choice for complex geometries and compositional gradients.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Electron Heating in the Transrelativistic Perpendicular Shocks of Tilted Accretion Flows

Abstract General relativistic magnetohydrodynamic (GRMHD) simulations of black hole tilted disks—where the angular momentum of the accretion flow at large distances is misaligned with respect to the black hole spin—commonly display standing shocks within a few to tens of gravitational radii from the black hole. In GRMHD simulations of geometrically thick, optically thin accretion flows, applicable to low-luminosity sources like Sgr A* and M87*, the shocks have transrelativistic speed, moderate plasma beta (the ratio of ion thermal pressure to magnetic pressure is β pi1 ∼ 1–8), and low sonic Mach number (the ratio of shock speed to sound speed is M s ∼ 1–6). We study such shocks with 2D particle-in-cell simulations, and we quantify the efficiency and mechanisms of electron heating for the special case of preshock magnetic fields perpendicular to the shock direction of propagation. We find that the postshock electron temperature T e2 exceeds the adiabatic expectation T e2,ad by an amount T e 2 / T e 2 , ad − 1 ≃ 0.0016 M s 3.6 , nearly independent of the plasma beta and of the preshock electron-to-ion temperature ratio T e1 / T i1 , which we vary from 0.1 to unity. We investigate the heating physics for M s ∼ 5–6 and find that electron superadiabatic heating is governed by magnetic pumping at T e1 / T i1 = 1, whereas heating by B -parallel electric fields (i.e., parallel to the local magnetic field) dominates at T e1 / T i1 = 0.1. Our results provide physically motivated subgrid prescriptions for electron heating at the collisionless shocks seen in GRMHD simulations of black hole accretion flows.

Astronomy & Astrophysics↗

DOE OSTI2022

Neptunium mononitride as a target material for Pu-238 production

Deep space exploration requires specialized sources for both thermal and power applications. Radioactive decay heat of plutonium-238 (238Pu) provides these sources in the form of radioisotope thermoelectric generators (RTGs). The 238 Pu is produced via neutron capture reaction involving neptunium-237 ( 237 Np) target material. Continual optimization of 237 Np target materials and evaluation of potential alternative targets for production of 238 Pu RTGs are advantageous for meeting ongoing space power system resource requirements. Current production of 238 Pu for RTGs for the United States space program utilizes neptunium dioxide ( 237 NpO 2 ) targets; however, the use of neptunium mononitride ( 237 NpN) presents an opportunity to increase the mass of 237 Np per target compared to the dioxide form, as well as increase the thermal conductivity of the target. To assess the viability of a 237 NpN target material, the material chemistry must be thoroughly evaluated, including synthesis methods and dissolution and reprocessing schemes. This review presents a summary of synthesis pathways for 237 NpN based on published literature on actinide mononitrides. Specific literature on 237 NpN is limited, necessitating evaluation of other actinide systems to gather parallels. This suggests a need for additional experimental studies on 237 NpN. A particular limitation in the existing literature is a lack of information on the differences in material characteristics, such as morphology, particle size, and trace chemical impurities, as a function of synthesis method. These parameters may affect subsequent reactor performance or dissolution of irradiated targets. The evaluation of existing literature is presented with a focus on the efficacy of 237 NpN targets for 238 Pu production.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Dataset for "A Microfluidic Spore Chamber for Long-Term Imaging of Single-Spore Hyphal Development"

Understanding the life cycle of fungal spores is essential for elucidating their roles in pathogenesis, dispersal, and survival. However, studying spore development under controlled, spatially defined conditions remains challenging. Here, we present the Spore Chamber, a custom-built microfluidic platform engineered for parallel trapping and long-term imaging of individual spores under defined media conditions, enabling real-time visualization of hyphal development. Using Aspergillus fumigatus as a model organism, we demonstrate that sparse trapping of individual spores within size-matched trap geometries enables long-term time-lapse imaging of key developmental stages, including germination, polarized hyphal elongation, branching, and conidiophore formation. To assess the device’s capacity to resolve morphogenetic responses to exogenous signals, we introduced lipochitooligosaccharides (LCOs) and short-chain chitooligosaccharides (COs). Rhizobium-derived, non-sulfated LCO (nsLCO) mixtures induced enhanced secondary branching (hyperbranching), a response not previously reported in A. fumigatus under these signal conditions, to our knowledge, whereas sulfated LCOs and CO4 did not significantly alter branching patterns. In addition, long-term confinement and imaging revealed rare developmental morphologies previously described primarily in mutant strains, including split conidiophore formation, elongated phialides, microcyclic conidiation, and chlamydospore development. Together, these results establish the Spore Chamber as a targeted microfluidic platform for single-spore phenotyping and long-term developmental analysis, with applications in fungal biology, chemical signaling studies, and host–microbe interaction research. Videos of the observed phenomena are included in this data set.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Limiting current in a collisional crossed-field gap

Crossed-field devices are often used in pulsed power and high-power microwave applications. Previous studies derived closed-form solutions for the limiting current of a vacuum crossed-field system, corresponding to the maximum permissible current for laminar flow, below and above the Hull cutoff B H for magnetic insulation. We extend these studies by introducing collision frequency into the electron force law as a friction term to derive the limiting current in a collisional crossed-field gap. The resulting solution recovers the vacuum crossed-field case in the limit of no collisions and the collisional space-charge limited current with general initial velocity for magnetic field B → 0. In the limit of infinite collisions, we obtain a crossed-field equivalent to the Mott–Gurney law for the maximum current permissible in a collisional, nonmagnetic diode. When the collision frequency ν is less than the electron cyclotron frequency Ω, increasing initial velocity makes the critical current nonmonotonic with increasing ν with the critical current higher at B = B H for ν = Ω. As for a misaligned crossed-field gap where a component of the magnetic field was introduced parallel to the electric field across the gap, magnetic insulation is eliminated and the discontinuity at B = B H for limiting current observed in a vacuum crossed-field gap vanishes. As B → ∞, the limiting current approaches a constant that depends on the initial velocity and the collision frequency.

Breen, Lorin I.↗

DOE OSTI2020

Evaluation of Steam Cycle Upgrades to Improve the Competitiveness of U.S. Coal Power Plants (Final Scientific / Technical Report)

Increasing the competitiveness of the existing pulverized-coal utility fleet in the United States may be achieved by decreasing heat rate, via increases in steam cycle efficiency through upgraded steam temperatures and use of latest technology available in steam turbine and blading design. The average net plant efficiency of the US coal-fired fleet is approximately 33% (HHV). Plant efficiency increases to approximately 41.4% (HHV) at 1,350°F (732°C) steam temperature. However, achieving these Advanced Ultra-Super Critical (AUSC) steam conditions requires the use of advanced high-temperature materials. While there has been a significant amount of DOE-funded materials R&D, most of the related design work has focused on new (greenfield) units, rather than on opportunities to retrofit this advanced technology to the existing utility fleet. If technology, based upon the advanced materials required for AUSC steam conditions, may be applied to the existing fleet, using an economically viable retrofit, a higher capacity factor can be expected as a result of the increased plant competitiveness. The Electric Power Research Institute (EPRI) was awarded a project by the US Department of Energy to examine the technical and economic feasibility of a series of steam cycle upgrades to the two most prevalent types of U.S. coal power plants: 2,400 psig (16.6 MPa) subcritical and 3,500 psig (24.1 MPa) supercritical pulverized coal units. The nine upgrade options that were originally being considered included increasing the main and reheat steam temperatures from 1,000°F (538°C) to 1,100°, 1,200°, and 1,350°F (593°C, 649°C, and 732°C) while holding the steam pressures constant at their original design values, and cases where just the main steam or reheat steam temperatures were increased. The objective was to minimize the modifications required to the existing power plant while still providing a significant improvement in heat rate. The upgrade options assumed that the boiler enclosure envelope remained unchanged from each base case, and that all applicable OEM design guidelines for normal commercial units were imposed. For the highest temperature supercritical case, an option of using a low-pressure molten salt loop to transfer heat from the furnace to the steam was examined. The first major task of the work scope was designed to examine the technical feasibility of various upgrade options, while the subsequent work determined economic viability of the technically feasible upgrade options. Prior to evaluating the effect of these increased temperatures, a “base case” model of a subcritical and supercritical PC boiler was created, which was used for comparative purposes. Upgrade options were evaluated at full-load, part-load and dynamic transient conditions. Once the technical feasibility of each upgrade option was evaluated, the economic value of the heat rate improvement of each feasible option was determined by detailed modeling of unit dispatch in several regional power markets. The dispatch model was used to estimate the amount of revenue from power sales the upgraded unit would receive in comparison to a non-upgraded version of the same power plant. As a parallel task to the dispatch analysis, the capital cost of implementing the upgrades was estimated. The capital cost estimates were then compared to the increased revenue estimated by the dispatch modeling to determine the economic attractiveness of each upgrade option. Several upgrade options were determined to be technically feasible. The net present value (NPV) of the costs for steam cycle upgrades considered in this study ranged from approximately $\$$111 to $\$$130 million. The economic modeling results show that the unit dispatch changes resulting from steam cycle upgrades are relatively small, due largely to heat rate (and operating cost) changes being relatively small. Additionally, the cost of each upgrade exceeds the net revenue increases associated with the upgrade case. Note that the breakeven values are higher for subcritical retrofits, but the capital costs for the subcritical upgrades are also slightly higher. In typical new pulverized coal plants, fuel accounts for approximately 25% of the cost of electricity (COE), while capital costs represent around 50% of the COE. Therefore, in order to improve the heat rate by 4% one can only afford to increase the capital cost by 2%, at the same cost of electricity. The conclusion of this study is that without a cost for emitting CO 2 , it will be difficult to pay for significant efficiency improvements on plants firing low cost coals.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Demonstration of a new unstructured mesh IMC x-ray transport capability in LAP codes

The Advanced Simulation and Computing (ASC) Transport project’s Jayenne Implicit Monte Carlo (IMC) transport library now includes an unstructured mesh capability and is available in a Lagrangian Applications Project (LAP) code. In this presentation, we discuss recent work by the LAP and Transport projects that provides an IMC transport capability for radiation hydrodynamics in the Lagrangian frame. Verification problems testing the new capabilities have been simulated and analyzed, i.e. Marshak wave, Mach 45, Su-Olsen, picket fence, and crooked pipe, both in one and two dimensions. We also present results on two stretch goal problems: a simplified COAX high energy density physics experiment and a supernova shock simulation. Finally, we identify current limitations and future work needed to bring a full capability to the user community.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Advancement of hybrid fluid-kinetic modeling for HEDP and ICF science

We report on the development progress of a hybrid fluid-kinetic code for simulating fluids and plasmas in a wide range of environments, such as laser–matter interactions, inertial confinement fusion, magnetic confinement fusion, and pulsed power. The suite of numerical tools under development utilizes heterogeneous computer architectures and leverages the benefits of particle–based simulation techniques. By working to combine the kinetic particle-in-cell (PIC) model with a particle-based fluid simulation technique, such as smoothed particle hydrodynamics, we are developing a flexible framework capable of accurately modeling complex flows within and between kinetic and fluid regimes. The TriForce code is under development as a C++ framework for parallel, 3D, particle-based, hybrid ﬂuid-kinetic plasma simulations. The ﬂuid half of TriForce will be based upon the meshless smoothed-particle-hydrodynamics (SPH) approach, well-suited for shear, mixing, and turbulence, whereas the kinetic half resembles a traditional particle-in-cell (PIC) code; other particle-based approaches to fluid modeling that do use a mesh are also possible to use and are under investigation. Maxwell’s electromagnetic field equations are solved either via explicit or implicit algorithms or approximated via resistive magnetohydrodynamics (MHD) using an Ohm’s law and resulting induction equation (extended MHD is under development). A primary goal of enabling direct comparisons, from the same code, between results from the variants of MHD and implicit electromagnetic solutions is to improve our fundamental understanding of systems with magnetic ﬁelds. The code is under development to recover results from both radiation-MHD and fully kinetic codes in those limits, and is continuing to be developed from other follow-on grants to operate in between where both descriptions may co-exist and interact. For certain applications, it is desired for a simulation to contain ﬂuid ions and electrons as well as kinetic ions and electrons. Typically, it is too computationally intensive to model a full-scale ICF or HEDP experiment fully kinetically since many cycles are expended with very small time steps on modeling the ﬂuid part of a material that is well treated by the ﬂuid approximation. In this case, many traditional PIC particles can be replaced with a single ﬂuid particle representing the thermal part of the distribution function, and there are fewer needed kinetic particles, which describe the non-thermal part and can be sub-cycled relative to the ﬂuid particle advance. Furthermore, a pure ﬂuid code may, depending on the problem, simply lack many physically important details that are beyond the scope of its reduced approximations and assumptions. In this report, we summarize the objectives achieved in the development of the collisional and kinetic half of the code, and the physics problems to which the code has been applied in the areas of advanced and innovative fusion concepts, pulsed power, and magneto-inertial fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗