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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.

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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Low-loss low thermo-optic coefficient Ta 2 O 5 on crystal quartz planar optical waveguides

Optical resonator-based frequency stabilization plays a critical role in ultra-low linewidth laser emission and precision sensing, atom clocks, and quantum applications. However, there has been limited success in translating traditional bench-top stabilization cavities to compact on-chip integrated waveguide structures that are compatible with photonic integration. The challenge lies in realizing waveguides that not only deliver low optical loss but also exhibit a low thermo-optic coefficient and frequency noise stability. Given the problematic sources of frequency noise within dielectrics, such as thermorefractive noise, resonators with small thermo-optic response are desirable for on-chip reference cavities. We report the first demonstration of a Ta 2 O 5 (tantala) waveguide core fabricated on a crystal quartz substrate lower cladding with TEOS-PECVD SiO 2 upper cladding. This waveguide offers significant advantages over other waveguides in terms of its low thermo-optic coefficient and reduced thermorefractive-related frequency noise. We describe the waveguide structure and key design parameters as well as fabrication considerations for processing tantala on quartz waveguides. We report a waveguide thermo-optic coefficient of -1.14 × 10 -6 RIU/K, a value that is over 6 times smaller in magnitude than that of SiO 2 -substrate tantala waveguides, with a propagation loss of 1.19 dB/cm at 1550 nm and <1.33 dB/cm across the 1525 nm–1610 nm wavelength range. Within a 1.6 mm radius ring resonator, we demonstrate a 2.54 × 10 5 intrinsic Q factor. With the potential for very low loss and the ability to control the thermal response, this waveguide platform takes a key step toward creating thermally stable integrated resonators for on-chip laser frequency stabilization and other applications.

42 ENGINEERING↗
DOE OSTI2023

On the Language of Reliability: A System Engineer Perspective

In its classical definition, risk is defined by three elements: what can go wrong, what are its consequences, and how likely is it to occur? While this definition makes sense in a regulatory-based framework where for the current fleet of operating light water reactors (LWRs), the risks associated with nuclear power plants typically are characterized in terms of core damage and large early release frequency (LERF), this approach does not provide a useful snapshot of the health of the plant from a broader perspective. This is due to the very narrow context in which the term “risk” typically is defined as nuclear safety aspects that have the potential to impact public health. In this paper, we take the viewpoint of nuclear safety that is reflective of the current fleet of operating LWRs for which core damage frequency and LERF are appropriate metrics. For other advanced reactor designs, other more applicable technology neutral metrics of reactor safety metrics would be specified. A possible alternate path would start by redefining the word risk with a broader meaning that better reflects the needs of a system health and asset management decision-making process. Rather than asking how likely an event could occur (in probabilistic terms), we can ask how far this event is from occurring. Our approach starts by defining and quantifying component and system health in terms of a “distance” between its actual and limiting conditions, i.e., determination of the margin that exists between the current state/condition and the state where the component/system is no longer capable of achieving its intended function. A margin is a measure that is more reflective of the current state or performance of a component, and therefore more closely tied to decisions that are made on an ongoing basis. Further, we will show how, given the data available from plant equipment reliability and monitoring (e.g., pump vibration data) and prognostic (e.g., component remaining useful life estimation) data, a margin can be described and determined for all types of maintenance approaches (e.g., corrective or predictive maintenance). We show how classical reliability models (e.g., fault trees) can be used to quantify the system margin provided component margin values. In the approach described in this paper, the propagation of margin values through classical reliability models are not performed using classical probabilistic calculations applied to sets (as performed in a typical plant probabilistic risk assessment). Instead, we show how it is possible to propagate margin values through Boolean logic gates (i.e., AND and OR operators) through distance-based operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Design, upgrade and characterization of the silicon photomultiplier front-end for the AMIGA detector at the Pierre Auger Observatory

AMIGA (Auger Muons and Infill for the Ground Array) is an upgrade of the Pierre Auger Observatory to complement the study of ultra-high-energy cosmic rays (UHECR) by measuring the muon content of extensive air showers (EAS). It consists of an array of 61 water Cherenkov detectors on a denser spacing in combination with underground scintillation detectors used for muon density measurement. Each detector is composed of three scintillation modules, with 10 m 2 detection area per module, buried at 2.3 m depth, resulting in a total detection area of 30 m 2 . Silicon photomultiplier sensors (SiPM) measure the amount of scintillation light generated by charged particles traversing the modules. In this paper, the design of the front-end electronics to process the signals of those SiPMs and test results from the laboratory and from the Pierre Auger Observatory are described. Compared to our previous prototype, the new electronics shows a higher performance, higher efficiency and lower power consumption, and it has a new acquisition system with increased dynamic range that allows measurements closer to the shower core. The new acquisition system is based on the measurement of the total charge signal that the muonic component of the cosmic ray shower generates in the detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Interstate-24 MOTION: Closing the Loop on Smart Mobility

We introduce the I-24 Mobility Technology Interstate Observation Network (MOTION), a transportation cyber-physical systems testbed under development in Tennessee. It consists of a six-mile freeway segment instrumented with 400 4K resolution cameras, processed by a real-time compute system to enable continuous performance monitoring of freeway traffic. The testbed is being developed to support next generation connected and autonomous vehicle technologies and advanced traffic management. When complete, the testbed will be the longest continuously observed freeway segment in the world. This article introduces the testbed, discusses the core design choices, and outlines the preliminary work conducted to support the design.

Gloudemans, Derek↗
DOE OSTI2023

A Novel Honeycomb-DD Multi Coil Design for Wireless Power Transfer Systems

Wireless power transfer (WPT) technology has received significant attention recently as an alternative charging method for batteries in a wide range of power levels. In the literature, many types of coil structures have been well-studied. Honeycomb coil arrays, which have been used mostly for low-power applications, have not been well-studied for high-power-level applications. In this paper, a novel honeycomb-DD coil design is proposed for high-power wireless battery charging systems. The proposed coil design with step by step design process is given and Finite Element Analysis (FEA) was performed to observe the full performance characteristics of the system for a 100 kW system. In addition, the misalignment tolerance of the proposed system was observed by shifting the secondary side charging pad at different misalignment positions, and the electromagnetic compatibility to the standards was investigated. The core and strand losses were obtained. The results show that the honeycomb coil array provides high coupling coefficient and better misalignment tolerance, making it a potential coil topology for WPT applications.

Aydin, Emrullah↗
DOE OSTI2022

Radiation-Hardened GaN HEMT and Cell Design, Modeling, and Fabrication for Nuclear Instrumentation Applications

Recent advances in nuclear power generation technologies show great promise for efficient, safe generation of carbon-free power in the near future. Consequently, many new generation reactor designs are being pursued by government and industry groups, including both fission- and fusion-based technologies. Radiation- and temperature-tolerant sensor technology continues to advance, yet development of the electronics/instrumentation technologies suitable for these environments have fallen behind. Industry has adequately addressed harsh environment electronics needs for low earth orbit satellites, but the much more extreme conditions associated with electronics placed near or in a reactor core remain unaddressed. This project investigates the use of gallium nitride (GaN) circuit technology to address the unique needs for sensor interface electronics and communications in reactor environments. This report provides a summary of the first year’s project activities related to developing and optimizing devices and circuits for this GaN high electronic mobility transistor (HEMT) process. Activities reported include multiple analog and digital circuit designs simulated using custom Verilog-A models generated from measured GaN devices fabricated in the target process. Digital circuit designs included fundamental logic circuits such as an inverter, NAND, NOR, AND and OR gates, as well as a 5-stage ring oscillator. Each design was simulated using an open-source SPICE simulator, and an integrated circuit layout was produced of each design for use in future fabrication. Analog circuit designs focused on the fundamental building blocks to be used to construct sensor interface and communications circuits. These included current mirrors, matched differential pairs, and a Gilbert cell mixer design, each with an associated integrated circuit layout. Layout tools used for these designs included two open-source packages—KLayout and Magic—which were customized for specific use with the OSU GaN process layers. Design rules and preliminary device extraction capabilities were built for the Magic tool to enable device extraction and subsequent netlist generation for SPICE simulation. Finally, future research directions for year two are summarized. When the year-two directions are implemented, the project will be in position to advance the state of the art in electronics for near- or in-reactor sensor interfacing and communications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Employing MACS/ViBRANT as a Surrogate MARVEL Reactor for Startup Reactivity Tuning and Supervisory Control Processes

Advanced nuclear reactors are a key part of the future of nuclear energy both in the United States and globally. They offer unique benefits for various energy-demanding applications, including use in remote locations, compact size, modular manufacturing, remote monitoring, low and/or variable power rating operation, and reliance on novel technologies to enhance operational safety. To achieve economic feasibility, advanced reactors must significantly reduce their workforces in comparison with the current fleet. Achieving this reduction will occur through reducing staff workloads using technology to achieve autonomous or semi-autonomous operations, demonstrated by comprehensive testing and validation activities. These operations will require both software and hardware platforms during the design and testing phases. While simulations are useful during the design phase, their performance can significantly deviate during actual deployment on hardware. This report presents the outcomes of a collaborative technical initiative between the U.S. Department of Energy (DOE) Microreactor Program (MRP) and Advanced Sensors and Instrumentation (ASI) Program. The collaboration utilized the Microreactor Automated Control System (MACS) hardware platform to bridge the gap between theoretical reactor design and actual startup and control operations. Two key use cases were investigated: facilitating the startup testing period and demonstrating supervisory control. The first use case details the key Microreactor Applications Research Validation and Evaluation (MARVEL) reactor startup physics testing activities conducted using the MACS platform. These activities included drum worth measurements, shutdown margin assessment, temperature feedback analysis, and scram time evaluation, as well as unique testing that would apply to the MARVEL reactor to demonstrate the testing methodologies in a low-risk environment. The MACS platform, serving as a surrogate representation of the MARVEL reactor, proved instrumental in performing these tests. The exercise revealed aspects that led to optimized processes, refined hardware design, and enhanced base software capabilities. By maturing methods and technologies in this manner, the initiative promises to reduce wasted time in the actual on-site reactor deployment effort, thereby saving significant time and resources. The second use case focuses on the development and implementation of supervisory control methods aimed at managing core tilt, which can result from asymmetrical operations or manufacturing imperfections in fuel rods or reactivity control devices. A key objective was to assess and compare the use of artificial intelligence (AI) for supervisory control. The effort aimed to define the role of supervisory control to enhance performance without risking control instability. This effort explored three distinct approaches: rules-based (RB) methods, optimization techniques, and reinforcement learning (RL) algorithms. Each approach was evaluated for its ease of implementation, its usability, and its effectiveness in responding to asymmetries in neutron flux. Comparative analysis of these approaches provided valuable insights into their applicability and effectiveness, offering a robust framework for advanced reactor operations. Together, these two use cases highlight the potential of hardware test beds to help streamline the design, operation, and control of advanced nuclear reactors. This collaborative effort underscores the importance of continued innovation and experimentation in achieving the next generation of safe, reliable, and economically viable nuclear energy solutions.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

The Aerosol Model Benchmarking Repository: A toolkit for model intercomparison

The Aerosol Model Benchmarking Repository and Standards (AMBRS) project was initiated to provide tools and to establish community standards for benchmarking aerosol models. This report describes a set of open-source tools for building, running, and analyzing aerosol box model simulations in a standardized framework. The framework consists of three core components: AMBuilder, a CMake-based build system that compiles supported models consistently; AMBRS, a Python module that defines unified numerical experiments and executes them with aligned inputs; and PyParticle, an aerosol analysis package that standardizes output, computes diagnostics, and visualizes simulation results. Together, these tools enable reproducible intercomparison of aerosol schemes and support process-level evaluation of how model simplifications affect predictions of size distributions, cloud condensation nuclei activity, and other relevant properties relevant for the Earth-Energy system. Beyond its role in benchmarking, AMBRS provides a platform for studying aerosol processes across scales and can be used to generate training data for AI/ML applications in support of a broader hierarchical aerosol modeling strategy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Nanometer-Scale Acoustic Wave Packets Generated by Stochastic Core-Level Photoionization Events

We demonstrate that the absorption of femtosecond hard x-ray pulses excites quasispherical, high-amplitude, and high-wave-vector coherent acoustic phonon wave packets using an all hard-x-ray pump-probe scattering experiment. The time- and momentum-resolved diffuse scattering signal is consistent with an ensemble of 3D strain wave packets induced by the rapid electron cascade dynamics following photoionization at uncorrelated excitation centers. We quantify key parameters of this process, including the localization size of the stress field and the photon energy conversion efficiency into elastic energy. The parameters are determined by the photoelectron and Auger electron cascade dynamics, as well as the electron-phonon interaction. In particular, we obtain the localization size of the observed strain wave packet to be 1.5 and 2.5 nm for bulk SrTiO 3 and KTaO 3 single crystals, respectively. The results provide crucial information on the mechanism of x-ray energy deposition into matter and shed light on the shortest collective length scales accessible to coherent acoustic phonon generation using x-ray excitation. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2021

Economic solution for low carbon process heat: A horizontal, compact high temperature gas reactor

In 2018, nuclear energy generated 55% of United States’ and one third of the world’s carbon free electricity, making nuclear energy a key tool in efforts to mitigate climate change before 2050. However, the current nuclear technology, light water reactors (LWRs), is limited to 300°C, so it cannot be used to decarbonize industrial process heat which accounts for 12% of US greenhouse gas emissions. High temperature gas reactors (HTGRs) can meet the high temperature demand with carbon free nuclear heat. The estimated cost of HTGRs, such as the Next Generation Nuclear Plant (NGNP), are even higher than state-of-the-art LWRs. In this paper, we expanded our nuclear cost estimating tool to include HTGRs and find that the NGNP overnight capital costs were 32% higher than an advanced LWR per unit capacity. The higher cost will naturally result in larger risk to cost overrun as recently experienced by larger LWRs in western nations. With a design-to-build mindset to minimize cost and construction risk, we introduce the horizontal, compact HTGR (HC-HTGR). The reactor core and steam generator are mounted horizontally on rails and in-line with one another, decreasing the size of the reactor building relative to the power capacity four times when compared to traditional HTGRs. The HC-HTGR reduced overnight civil structure costs by 42%, indirect costs by 38%, and total capital costs by 20% from NGNP. We discussed the required engineering of new systems for the HC-HTGR including vessel supports, the reactor cavity cooling system, and steam generator design. Finally, we estimated the fuel and operations costs of the HC-HTGR, and a survey of low-carbon industrial process heat technology showed the HC-HTGR can deliver a highly competitive levelized cost of heat in the range of $6.13–12.48/GJ.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Benchmarking FFTF LOFWOS Test# 13 using SAM code: Baseline model development and uncertainty quantification

The development and deployment of advanced reactors, such as the sodium-cooled fast reactor (SFR), relies on sophisticated modeling tools to ensure the safety of the design under various transients. The predictive capability of these advanced modeling tools requires validation to garner trust in supporting the licensing of the advanced reactors. For this reason, the International Atomic Energy Agency (IAEA) initiated a coordinated research project (CRP) in 2018 for the analysis of the Fast Flux Test Facility (FFTF) Loss of Flow Without Scram (LOFWOS) Test #13.In this study, we present and discuss the benchmarking efforts of the modern system code SAM on the FFTF LOFWOS Test #13. Further, the SAM baseline model was developed according to the benchmark specification, which included a detailed core model with reactivity feedback. Generally, good agreement was observed between the baseline results and benchmark measurements; however, discrepancies persisted, particularly in predicted fuel assembly coolant outlet temperatures. Utilizing the baseline model, uncertainty quantification (UQ) and sensitivity analysis (SA) were conducted with the assistance of various statistical learning and machine learning methods, including kernel density estimation, Gaussian processes, and Sobol indices. Following the baseline model prediction and UQ and SA results, we discuss the reasons for the simulation discrepancies and propose further improvements to the model. This benchmarking effort adheres to the best-estimate plus uncertainty approach and can serve as a valuable example for supporting risk-informed licensing of advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Synchrotron-based X-ray fluorescence microscopy mapping the ionome of a toxic freshwater cyanobacterium

Harmful algal blooms (HABs) pose a major environmental concern across the globe. In abundance, cyanobacteria, or so-called green-blue algae can produce extremely dangerous cyanotoxins that harm humans and animals. This study focused on the mapping and distribution of intracellular macro-and micronutrients of the widespread freshwater cyanobacteria Microcystis aeruginosa (M. aeruginosa). Towards a better understanding of trace metal uptake and homeostasis throughout the cell cycle, we quantitatively mapped the spatial distribution of the elements P, K, Fe, Ca, Zn, Mn, and Cu across the ultrastructure of frozen-hydrated single cells using state-of-theart X-ray nanofluorescence imaging at the Advanced Photon Source (APS) at Argonne National Laboratory. Further, bulk cellular nutrient and trace metal content correlated well with the total intracellular elemental content in individual cells obtained by quantitative synchrotron X-ray fluorescence measurements. Multi-dimensional mappings showed P and K atoms colocalized as discrete semicircular hotspots that were analyzed with respect to their stoichiometry. Elevated Cu and Ca concentrations were detected along division plane of cells. P and K were found to have similar spatial elemental distribution with about 65% and 69% of the total cellular P and K, respectively, located at the hotspots. The P and K colocalization were refined further using nanotomography, showing a K envelope surrounding the P core. Inorganic P and organic P compounds were specified using solution-state 31 P nuclear magnetic resonance (NMR) spectroscopy from M. aeruginosa. Of the total extracted P determined by 31 P NMR spectroscopy, 47% were found to be nucleotides while only 11% were polyphosphates. Multimodal X-ray imaging provides a better understanding of intracellular biochemical processes in cyanobacteria, helping us monitor and combat an emerging environmental threat.

31P NMR spectroscopy↗
DOE OSTI2021

Confined Ni-In intermetallic alloy nanocatalyst with excellent coking resistance for methane dry reforming

Carbon dioxide and methane are two main greenhouse gases which are contributed to serious global warming. Fortunately, dry reforming of methane (DRM), a very important reaction developed decades ago, can convert these two major greenhouse gases into value-added syngas or hydrogen. The main problem retarding its industrialization is the seriously coking formation upon the nickel-based catalysts. Herein, a series of confined indium-nickel (In-Ni) intermetallic alloy nanocatalysts (In x Ni@SiO 2 ) have been prepared and displayed superior coking resistance for DRM reaction. The sample containing 0.5 wt.% of In loading (In 0.5 Ni@SiO 2 ) shows the best balance of carbon deposition resistance and DRM reactivity even after 430 h long term stability test. The boosted carbon resistance can be ascribed to the confinement of core–shell structure and to the transfer of electrons from Indium to Nickel in In-Ni intermetallic alloys due to the smaller electronegativity of In. Additionally, both the silica shell and the increase of electron cloud density on metallic Ni can weaken the ability of Ni to activate C–H bond and decrease the deep cracking process of methane. The reaction over the confined InNi intermetallic alloy nanocatalyst was conformed to the Langmuir-Hinshelwood (L-H) mechanism revealed by in situ diffuse reflectance infrared Fourier transform spectroscopy (in-situ DRIFTS). This work provides a guidance to design high performance coking resistance catalysts for methane dry reforming to efficiently utilize these two main greenhouse gases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Impacts of annealing treatment on the microstructure of U-Mo monolithic fuel plates

The objective of this paper is to analyze the effect of different heat treatments on the fuel microstructure and texture in laboratory scale monolithic U-Mo fuel plates. Such analyses are relevant as they could possibly inform future fabrication methods for the optimization of microstructure and of material properties to ultimately improve fuel performance during irradiation. For this reason, detail characterization including Energy x-ray dispersive spectroscopy (EDS) and electron backscattered diffraction (EBSD) techniques were applied on U-Mo plates fabricated with different heat treatments to understand the influence of fabrication on fuel microstructure. Here, U-Mo fresh fuel specimens with or without annealing treatments (homogenization and stress release annealing) after rolling were analyzed in this work. In this study for the first time EBSD was systematically used to analyze the heat treatments influence on texture present in fresh fuel monolithic U-Mo fuel plates. Such changes were connected to other known microstructural and chemical changes. In this work minimization of molybdenum concentration variation and gamma phase decomposition of the U-Mo fuel core after homogenization was observed. Also, an increase in the interaction layer of the U-Mo fuel core with the Zr interlayer diffusion barrier was observed with the UZr 2 growing up to 1 µm in thickness. Such microstructural changes were aligned to the changes in texture and grain structure. Indeed, common texture observed in body-centered cubic (BCC) metal after cold rolling (e.g., α, ξ, γ fibers) were minimized by the annealing/homogenization process. Moreover, grain structure was influenced by the fabrication route with elongated grains formed in the rolled sample and equiaxed grains found after annealing. Such features are relevant since the formation of microstructural features formed during fuel fabrication can impact fuel performance in reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Microstructure, stored energy, and stability of H/He-filled nanocavities in low temperature irradiated Inconel 718

The microstructure, trapped transmutation gases, stored energy, and mechanical behavior of samples from an irradiated Inconel 718 proton beam window were characterized using transmission electron microcopy, thermal desorption spectrometry (TDS), differential scanning calorimetry (DSC), and tensile testing. In the as-irradiated condition the microstructure contained a high number density of 1–3 nm gas-filled nanocavities. Emissions of trapped gases, H and He, during TDS correlated with peaks of the energy release curves from DSC examinations, which suggest these gases were likely stored in highly stable defect traps. The stored energy from radiation damage saturated at doses of a few dpa and did not increase with increasing radiation dose, but the amount of stored H and He increased with increasing dose. Effects of post-irradiation annealing were studied as well. After exposure to 700 °C, the nanocavities grew only slightly to 2–4 nm in diameter, but after exposure to 900 °C, the cavities grew to 10–20 nm in diameter and electron energy-loss spectroscopy showed these cavities contained a core of He surrounded by a shell of H. Further, this study demonstrated that the irradiation defect structures containing H and He were remarkably stable during irradiation and after exposure up to 700 °C. The effect of the irradiation temperature, defect mobility, and interaction of H, He, and irradiation defects on mechanical behavior provides insight into the processes responsible for the unusual recovery in ductility with increasing radiation dose observed in Inconel 718 after high energy proton and spallation neutron irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Asynchronicity in opposed-piston RCMs: Does it matter?

Rapid Compression Machines (RCMs) are widely utilized to study combustion phenomena at engine-relevant conditions, and significant efforts are typically made to create a quiescent environment, particularly for investigations of autoignition chemistry. Opposed-piston configurations can be advantageous due to shorter compression times and reduced surface area to volume ratios. Each side must be actuated simultaneously, but this can be challenging in practice. These devices, like most RCMs, utilize hydraulics for actuation, speed control and arrestation of the piston at the end of the stroke; there is no mechanical control or linkage of the two piston trajectories. To quantify the magnitudes and effects of piston asynchronous behavior, this work employs both detailed experimental measurements and, for the first time, high-fidelity, Direct Numerical Simulation (DNS). The boundary conditions are carefully considered applying insight from high-resolution linear variable differential transformer (LVDT) measurements of the piston trajectory and a zero-dimensional kinematics model of the piston-shaft assembly. Sufficient resolution in the piston crevice region is used. The complicated fluid dynamical behavior that can evolve during piston compression and the ensuing delay processes due to offset timings from t offset = 0-10 ms is elucidated. It is found that near t offset = 6 ms and beyond, the boundary layer on the face of the first-seating piston can be sufficiently perturbed, due initially to reemergence of gas from the crevice of the firstseating piston, so that the adiabatic core can become degraded at long ignition delay times. Substantial mixing of colder gas into the interior of the reaction chamber can alter the measurements, similar to effects previously observed for improper piston crevice configuration. In conclusion, experimental techniques to mitigate asynchronous behavior are discussed and demonstrated.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community-supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system’s configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.

Chemistry↗
DOE OSTI2024

Deformation and Transformation Textures in the NaMgF3 Neighborite—Post-Perovskite System

The D″ region of the lower mantle, which lies just above the core–mantle boundary, is distinct from the bulk of the lower mantle in that it exhibits complex seismic heterogeneity and seismic anisotropy. Seismic anisotropy in this region is likely to be largely due to the deformation-induced texture (crystallographic preferred orientation) development of the constituent mineral phases. Thus, seismic anisotropy can provide a marker for deformation processes occurring in this dynamic region of the Earth. Post-perovskite-structured (Mg,Fe)SiO3 is believed to be the dominant mineral phase in many regions of the D”. As such, understanding deformation mechanisms and texture development in post-perovskite is important for the interpretation of observed seismic anisotropy. Here, we report on high-pressure diamond anvil cell deformation experiments on NaMgF3 neighborite (perovskite structure) and post-perovskite. During deformation, neighborite develops a 100 texture, as has been previously observed, both in NaMgF3 and MgSiO3 perovskite. Upon transformation to the post-perovskite phase, an initial texture of {130} at high angles to compression is observed, indicating that the {100} planes of perovskite become the ~{130} planes of post-perovskite. Further compression results in the development of a shoulder towards (001) in the inverse pole figure. Plasticity modeling using the elasto-viscoplastic self-consistent code shows this texture evolution to be most consistent with deformation on (001)[100] with some contribution of glide on (100)[010] and (001)<110> in NaMgF3 post-perovskite. The transformation and deformation mechanisms observed in this study in the NaMgF3 system are consistent with the behavior generally observed in other perovskite–post-perovskite systems, including the MgSiO3 system. This shows that NaMgF3 is a good analog for the mantle bridgmanite and MgSiO3 post-perovskite.

Geochemistry & Geophysics↗