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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Modeling-Driven Damage Tolerant Design of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composite Panels for Full-Scale Aerospace Structures

The objective of this study is to design a new nano graphenecarbon fiberpolymer hybrid composite that can be used for the NASA SLS Composite Exploration Upper Stage (CEUS) forward skirt structure. The new material will improve the resistance to open-hole compression failure of the structure relative to traditional polymer fiber composites. The material is designed rapidly and with little cost using the Integrated Computational Materials Engineering (ICME) approach. Multiscale modeling and experiments are used to synergistically optimize the material design to yield improved properties and performance by controlling key processing parameters for manufacturing nano-enhanced materials. Specifically, the nanocomposite panel showed a 22 reduction in mass relative to the traditional composite panel, while both designs are equal in terms of ease of manufacture. This potential mass savings corresponds to an estimated 45 savings in materials and manufacturing costs. The multiscale ICME workflow developed for this project can be readily applied to the development of nano-enhanced composite materials and large aerospace structures. In addition, all key aspects of ICME were employed to complete this project including multiscale modeling, experimental characterization and visualization, data management, visualization, error and uncertainty quantification, and education. The results presented herein indicate a dramatic level of success, as well as the power and potential of ICME approach and multiscale modeling for composite materials.

computational mechanics↗
DOE OSTI2026

Polarons are probes of the dynamic nanoscale environments found in electrochemically doped π-conjugated polymers

Charge carriers (i.e., polarons) in electrochemically doped organic (semi)conductors are proposed to be regulated by several physicochemical features, including the chemical compositions and structures of the π-conjugated frameworks of the semiconductor building blocks, the chemistry of the electrolyte (considering both the salt and solvent), multiscale and time-dependent morphology variations across the material as a function of electrochemical processes, and assorted permutations of these and other factors. To address these hypotheses, we investigate the energetic, optoelectronic, chemical, and local structural properties of negative polarons (radical anions) as a function of electrochemical doping in the donor–acceptor, π-conjugated redox copolymer P(NDI2OD-T2), also referred to as N2200. A critical finding is that there is not just “one type” of polaron in electrochemically doped P(NDI2OD-T2). Rather, an ensemble of polarons exists, with the polarons having optoelectronic signatures that are defined by their nanoscale environments. Importantly, the polaron optical signatures serve as local probes for how the operando electrochemical environments are dynamically working in concert to facilitate charge transport. Collectively, the distinctive and extensive integration of theory and measurement science presented here establishes a baseline for the roles that semiconductor and electrolyte chemistries and dynamic structural features have on polarons in electrochemically doped organic semiconductors and how these factors influence the energetics and rates of polaron transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Streaming Data in HPC Workflows Using ADIOS

The “IO Wall” problem, in which the gap between computation rate and data access rate grows continuously, poses significant problems to scientific workflows which have traditionally relied upon using the filesystem for intermediate storage between workflow stages. One way to avoid this problem in scientific workflows is to stream data directly from producers to consumers and avoiding storage entirely. However, the manner in which this is accomplished is key to both performance and usability. This paper presents the Sustainable Staging Transport, an approach which allows direct streaming between traditional file writers and readers with few application changes. SST is an ADIOS “engine”, accessible via standard ADIOS APIs, and because ADIOS allows engines to be chosen at run-time, many existing file-oriented ADIOS workflows can utilize SST for direct application-to-application communication without any source code changes. This paper describes the design of SST and presents performance results from various applications that use SST, for feeding model training with simulation data with substantially higher bandwidth than the theoretical limits of Frontier’s file system, for strong coupling of separately developed applications for multiphysics multiscale simulation, or for in situ analysis and visualization of data to complete all data processing shortly after the simulation finishes.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗
NASA NTRS2007

Magnetospheric Multiscale Mission SpaceWire Implementation

This viewgraph presentation reviews the use of SpaceWire in the Magnetospheric Multiscale Mission (MMS). The Science Objectives of the are to Discover the fundamental plasma physics process of reconnection in the Earth's magnetosphere using temporal scales of milliseconds to seconds and spatial scales of 10s to 100s of km. MMS should be the first NASA mission to fly several new Spacewire protocols including: - Remote Memory Access Protocol - Distributed interrupt Protocol - Standardized Backplane These are briefly reviewed in the presentation.

Jackson, George↗
DOE OSTI2024

“Green” Fabrication of High-performance Transparent Conducting Electrodes by Blade Coating and Photonic Curing on PET for Perovskite Solar Cells

This study presents an innovative material processing approach to fabricate transparent conducting electrodes (TCEs) on polyethylene terephthalate (PET) substrates using blade coating and photonic curing. The hybrid TCEs consist of a multiscale Ag network, combining silver metal bus lines and nanowires, overcoated by an indium zinc oxide layer, and then photonically cured. Blade coating ensures film uniformity and thickness control over large areas. Photonic curing, a non-thermal processing method with significantly lower carbon emissions, enhances the conductivity and transparency of the coated layers. Our hybrid TCEs achieve an average transmittance of (81 ± 0.4)% referenced to air ((90 ± 0.4)% referenced to the PET substrate) in the visible range, an average sheet resistance of (11 ± 0.5) Ω sq−1, and an average surface roughness of (4.3 ± 0.4) nm. We benchmark these values against commercial PET/TCE substrates. Mechanical durability tests demonstrate <3% change in resistance after 2000 bending cycles at a 1 in radius. The scalable potential of the hybrid TCE fabrication method is demonstrated by high uniformity and excellent properties in 7 in × 8 in large-area samples and by performing the photonic curing process at 11 m min−1. Furthermore, halide perovskite solar cells fabricated on these hybrid TCEs achieve average and champion power conversion efficiencies of (10.5 ± 1.0) % and 12.2%, respectively, and significantly outperform devices made on commercial PET/TCEs. This work showcases our approach as a viable pathway for high-speed “green” manufacturing of high-performance TCEs on PET substrates for flexible optoelectronic devices.

Bonner, Justin C↗
NASA NTRS2015

The Parameterization of Top-Hat Particle Sensors with Microchannel-Plate-Based Detection Systems and its Application to the Fast Plasma Investigation on NASA's Magnetospheric MultiScale Mission

The most common instrument for low energy plasmas consists of a top-hat electrostatic analyzer geometry coupled with a microchannel-plate (MCP)-based detection system. While the electrostatic optics for such sensors are readily simulated and parameterized during the laboratory calibration process, the detection system is often less well characterized. Furthermore, due to finite resources, for large sensor suites such as the Fast Plasma Investigation (FPI) on NASA's Magnetospheric Multiscale (MMS) mission, calibration data are increasingly sparse. Measurements must be interpolated and extrapolated to understand instrument behavior for untestable operating modes and yet sensor inter-calibration is critical to mission success. To characterize instruments from a minimal set of parameters we have developed the first comprehensive mathematical description of both sensor electrostatic optics and particle detection systems. We include effects of MCP efficiency, gain, scattering, capacitive crosstalk, and charge cloud spreading at the detector output. Our parameterization enables the interpolation and extrapolation of instrument response to all relevant particle energies, detector high voltage settings, and polar angles from a small set of calibration data. We apply this model to the 32 sensor heads in the Dual Electron Sensor (DES) and 32 sensor heads in the Dual Ion Sensor (DIS) instruments on the 4 MMS observatories and use least squares fitting of calibration data to extract all key instrument parameters. Parameters that will evolve in flight, namely MCP gain, will be determined daily through application of this model to specifically tailored in-flight calibration activities, providing a robust characterization of sensor suite performance throughout mission lifetime. Beyond FPI, our model provides a valuable framework for the simulation and evaluation of future detection system designs and can be used to maximize instrument understanding with minimal calibration resources.

Instrument-model↗
DOE OSTI2024

Advanced Fuels Campaign Execution Plan

The Advanced Fuels Campaign (AFC) Execution Plan outlines the strategy, mission, scope, near-term and long-term goals, structure, and organization associated with nuclear fuels and materials research, development, and demonstration activities within the Department of Energy’s (DOE) Nuclear Fuel Cycle and Supply Chain (NFCSC) program. NFCSC has been given responsibility to identify and mature advanced fuel technologies for the DOE using a science-based approach, focused on developing a fundamental understanding of nuclear fuels and materials to drive development of integrated nuclear fuel and materials technology. This science-based approach combines theory, experiments, and multiscale modeling and simulation to achieve a predictive understanding of relevant behaviors ranging from fuel fabrication processes (and their resulting fuel microstructures) through fuel/cladding performance under irradiation (in contrast to more empirical, observation-based approaches frequently used in fuel performance modeling and fuel qualification). The traditional scope of AFC includes the evaluation and development of multiple fuel forms to support two fuel cycle options: once-through and full recycle. The word “fuel” is used generically to include conventional fuels, transmutation targets, and any associated cladding or duct materials. The once-through fuel cycle addresses advanced light water reactor fuels with enhanced performance, extended burnup, and reduced waste generation. In fiscal year (FY) 2012, AFC’s scope expanded to include research, development, and demonstration (RD&D) for light water reactor (LWR) fuels with enhanced accident tolerance. Fuel fabrication activities include the development of innovative methods to enhance process efficiencies, reduce waste, and improve control over as-fabricated fuel microstructural properties to achieve desired in-reactor performance. Using modern modeling and simulation approaches, the objective is to predict fresh fuel properties given the feedstock characteristics and fabrication process parameters. The performance-related activities include small-scale, in-reactor, and out-of-reactor phenomenological testing (distinct from, but synergistic with, integral prototypic testing) and extensive, quantitative characterization (focusing on characterization of fuel and cladding materials at the scale of microstructure) both before and after testing. Larger-scale, prototypic experiments are conducted in concert with phenomenological testing to drive a Fuel Development and Qualification program, incorporating a fundamental understanding of fuel behavior performance characteristics. Then, using the tools developed under the productive science-based approach, fuels will be optimized to meet specific performance requirements, thereby minimizing the need to repeatedly perform large-scale, integral experiments over a wide parametric range as a means of experimental exploration. Two significant initiatives are underway within AFC. First, a gap analysis completed in early FY 2019 identified critical irradiation testing needs that are lacking within the national light water reactor (LWR) fuels testbed since the shutdown of the Halden Reactor in 2018. The identified gaps are for instrumented, prototypic testing of LWR fuels, especially under boiling water reactor conditions, ramp conditions, and conditions leading to fuel failure; these needs exist for supporting current LWR fuels and their possible extension to higher burnups, but are especially urgent relative to near-term development and qualification of accident-tolerant fuels. Recommendations that resulted from the Halden Gap Analysis focused on enhancements at Advanced Test Reactor (ATR) and Transient Reactor Test Facility (TREAT) to fill gaps in testing capabilities relative to these needs. Second, a concerted effort to develop and demonstrate a systematic approach to accelerating the development, testing, and qualification of new fuel systems has been initiated. This is highlighted by a test strategy that combines the considerable advances in multiscale, mechanistic fuel modeling of recent years with a MiniFuel separate effects test program in the High Flux Isotope Reactor (HFIR) and a Fission Accelerated Steady-state Testing (FAST) semi-integral accelerated test program in ATR. This approach is being tested/demonstrated using the metallic fuel system, but if successful it is expected to be extensible to multiple fuel types and diverse applications. This document includes an overview of the NFCSC program, a definition of science-based development of nuclear fuels, near-term goals for Advanced LWR fuels (ALFs), and longer-term goals for Advanced Reactor Fuels (ARFs) RD&D. This includes the activities that will be conducted to achieve success toward the grand challenge, as well as the goals and milestones to be achieved over the next few decades of research and development. Long-term goals are based on the DOE Office of Nuclear Energ

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2013

The Effect of Fiber Strength Stochastics and Local Fiber Volume Fraction on Multiscale Progressive Failure of Composites

Continuous fiber unidirectional polymer matrix composites (PMCs) can exhibit significant local variations in fiber volume fraction as a result of processing conditions that can lead to further local differences in material properties and failure behavior. In this work, the coupled effects of both local variations in fiber volume fraction and the empirically-based statistical distribution of fiber strengths on the predicted longitudinal modulus and local tensile strength of a unidirectional AS4 carbon fiber/ Hercules 3502 epoxy composite were investigated using the special purpose NASA Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC); local effective composite properties were obtained by homogenizing the material behavior over repeating units cells (RUCs). The predicted effective longitudinal modulus was relatively insensitive to small (~8%) variations in local fiber volume fraction. The composite tensile strength, however, was highly dependent on the local distribution in fiber strengths. The RUC-averaged constitutive response can be used to characterize lower length scale material behavior within a multiscale analysis framework that couples the NASA code FEAMAC and the ABAQUS finite element solver. Such an approach can be effectively used to analyze the progressive failure of PMC structures whose failure initiates at the RUC level. Consideration of the effect of local variations in constituent properties and morphologies on progressive failure of PMCs is a central aspect of the application of Integrated Computational Materials Engineering (ICME) principles for composite materials.

multiscale analysis↗
NASA NTRS2018

Integration of Information Management System, Workflow and Computational Tools Enabling Multiscale Modeling Within an ICME Paradigm

With the increased emphasis on reducing the cost and time to market of new materials, the need for analytical tools that enable the virtual design and optimization of materials throughout their processing - internal structure - property - performance envelope, along with the capturing and storing of the associated material and model information across its lifecycle, has become critical. This need is also fueled by the demands for higher efficiency in material testing; consistency, quality and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. Fortunately, material information management systems and physics-based multiscale modeling methods have kept pace with the growing user demands. Herein, recent efforts to develop a set of Python functions that exchange information between NASA GRC's Integrated multiscale Micromechanics Analysis Code (ImMAC) software toolset and its Integrated Computational Materials Engineering (ICME), Granta MI® database schema is presented. The goal is to enable seamless coupling between both test data and simulation data, which is captured and tracked automatically within Granta MI®, with full model pedigree information. These tools, and this type of linkage, are foundational to realizing the full potential of ICME, in which materials processing, microstructure, properties, and performance are coupled to enable application-driven design and optimization of materials and structures.

multiscale modeling; Micromechanics; Computational↗
NASA NTRS2016

Information Management Workflow and Tools Enabling Multiscale Modeling Within ICME Paradigm

With the increased emphasis on reducing the cost and time to market of new materials, the need for analytical tools that enable the virtual design and optimization of materials throughout their processing - internal structure - property - performance envelope, along with the capturing and storing of the associated material and model information across its lifecycle, has become critical. This need is also fueled by the demands for higher efficiency in material testing; consistency, quality and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. Fortunately, material information management systems and physics-based multiscale modeling methods have kept pace with the growing user demands. Herein, recent efforts to establish workflow for and demonstrate a unique set of web application tools for linking NASA GRC's Integrated Computational Materials Engineering (ICME) Granta MI database schema and NASA GRC's Integrated multiscale Micromechanics Analysis Code (ImMAC) software toolset are presented. The goal is to enable seamless coupling between both test data and simulation data, which is captured and tracked automatically within Granta MI®, with full model pedigree information. These tools, and this type of linkage, are foundational to realizing the full potential of ICME, in which materials processing, microstructure, properties, and performance are coupled to enable application-driven design and optimization of materials and structures.

Materials Engineering↗
DOE OSTI2024

Abstract for CRADA between National Energy Technology Laboratory and Blacksand Technology, LLC

The National Energy Technology Laboratory (NETL) and Black Sand Technology, LLC (Participant) will collaborate in the optimization of low-cost manufacturing routes to produce ultralow-oxygen reactive metal powders of M=Ti, Zr, and Nb using Mg or Ca as reduction agents. Reactive metals have a strong chemical affinity to oxygen, making it very challenging to produce high-purity metal powders of these elements with extremely low oxygen content. This project integrates multiscale modeling and experimental validation to provide fundamental understanding of the thermodynamic limits on the deoxygenation process through HDH and optimize the key deoxygenation parameters to achieve ultralow oxygen content ≤0.1 wt.% in the reactive metal powders. The collaboration will significantly expedite the optimization of deoxygenation processes, reducing the timeline for refining deoxygenation techniques for Ti, Zr and Nb and other reactive refractory metals by about 0.5 and 2 years, respectively. This accelerated timeline translates to substantial cost savings estimated at $\$$3 million in research and development expenditures.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Coupled fvGCM-GCE Modeling System, 3D Cloud-Resolving Model and Cloud Library

Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that cloud-resolving models (CRMs) agree with observations better than traditional singlecolumn models in simulating various types of clouds and cloud systems from Merent geographic locations. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloudscale model (termed a super-parameterization or multiscale modeling framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameteridon NASA satellite and field campaign cloud related datasets can provide initial conditions as well as validation for both the MMF and CRMs. A seed fund is available at NASA Goddard to build a MMF based on the 2D Goddard cumulus Ensemble (GCE) model and the Goddard finite volume general circulation model (fvGCM). A prototype MMF in being developed and production nms will be conducted at the beginning of 2005. In this talk, I will present: (1) A brief review on GCE model and its applications on precipitation processes, (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), (3) A cloud library generated by Goddard MMF, and 3D GCE model, and (4) A brief discussion on the GCE model on developing a global cloud simulator.

Tao, Wei-Kuo↗
NASA NTRS2002

Dynamical Approach Study of Spurious Numerics in Nonlinear Computations

The last two decades have been an era when computation is ahead of analysis and when very large scale practical computations are increasingly used in poorly understood multiscale complex nonlinear physical problems and non-traditional fields. Ensuring a higher level of confidence in the predictability and reliability (PAR) of these numerical simulations could play a major role in furthering the design, understanding, affordability and safety of our next generation air and space transportation systems, and systems for planetary and atmospheric sciences, and in understanding the evolution and origin of life. The need to guarantee PAR becomes acute when computations offer the ONLY way of solving these types of data limited problems. Employing theory from nonlinear dynamical systems, some building blocks to ensure a higher level of confidence in PAR of numerical simulations have been revealed by the author and world expert collaborators in relevant fields. Five building blocks with supporting numerical examples were discussed. The next step is to utilize knowledge gained by including nonlinear dynamics, bifurcation and chaos theories as an integral part of the numerical process. The third step is to design integrated criteria for reliable and accurate algorithms that cater to the different multiscale nonlinear physics. This includes but is not limited to the construction of appropriate adaptive spatial and temporal discretizations that are suitable for the underlying governing equations. In addition, a multiresolution wavelets approach for adaptive numerical dissipation/filter controls for high speed turbulence, acoustics and combustion simulations will be sought. These steps are corner stones for guarding against spurious numerical solutions that are solutions of the discretized counterparts but are not solutions of the underlying governing equations.

Yee, H. C.↗
DOE OSTI2024

Integration of the fundamental knowledge on solvent-packing interactions into the multiscale framework for column scale design and optimization

The interfacial area, also known as the effective mass transfer area, is a key factor for determining the mass transfer for carbon dioxide (CO 2 ) capture via the chemical absorption process in a packed column, and thus the overall capture efficiency of the packed column. Most of the widely used empirical and semi-empirical models for interfacial area were derived indirectly through absorption mass transfer with simplifications based on fast chemical kinetics. This report presents the comprehensive unique multiscale approach to develop a surrogate model for effective mass transfer area in structured packed columns that accounts local hydrodynamics as well as variation in physical properties, and changes in solid surface characteristics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Dual Ion Spectrometers and Their Calibration for the Fast Plasma Investigation on NASA's Magnetospheric Multiscale Mission

The scientific target of NASA's Magnetospheric Multiscale (MMS) mission is to study the fundamentally important phenomenon of magnetic reconnection. Theoretical models of this process predict a small size, on the order of hundred kilometers, for the ion diffusion region where ions are demagnetized at the dayside magnetopause. This region may typically sweep over the spacecraft at relatively high speeds of 50 km/s, requiring the fast plasma investigation (FPI) instrument suite to have an extremely high time resolution for measurements of the 3D particle distribution functions. As part of the FPI on MMS, the 16 dual ion spectrometers (DIS) will provide fast (150 ms) 3D ion velocity distributions, from 10 to 30,000 eV/q, by combining the measurements from four dual spectrometers on each of four MMS spacecraft. For any multispacecraft mission, the response uniformity among the spectrometer set assumes an enhanced importance. Due to these demanding instrument requirements and the effort of calibrating more than 32 sensors (16 × 2) within a tight schedule, a highly systematic and precise calibration was required for measurement repeatability. To illustrate how this challenge was met, a brief overview of the FPI DIS was presented with a detailed discussion of the calibration method of approach and implementation. Finally, a discussion of DIS performance results, their unit-to-unit variation, and the lessons learned from this calibration effort are presented.

Coffey, V. N.↗
DOE OSTI2026

Imaging from Macro to Nanoscale: Multimodal Advances in Chemical and Biomedical Imaging

Imaging increasingly serves as a multiscale framework for linking molecular mechanisms to cellular behavior, tissue architecture, and organ phenotypes in biology and unraveling fundamental processes in chemistry, physics and materials science. This Perspective highlights recent advances in chemical and biomedical imaging across macro-, micro-, and nanoscales, using representative examples published in Chemical and Biomedical Imaging (CBMI). At the macroscale, we discuss chemically selective MRI, including endogenous and exogenous CEST strategies, together with photoacoustic imaging as a hybrid modality with functional and chemical contrast. At the microscale, we consider fluorescence, label-free optical and vibrational imaging, and selected X-ray approaches that expand sensitivity, specificity, and temporal resolution in biological and materials systems. At the nanoscale, we highlight super-resolution fluorescence microscopy, single-molecule methods, tip-enhanced Raman spectroscopy, and correlative imaging strategies that resolve local heterogeneity and molecular organization. Across scales, a common theme emerges that advances in probes, contrast mechanisms, instrumentation, and sample handling are enabling chemically informed imaging that connects molecular specificity with biological context.

multiscale imaging↗
NASA NTRS2005

The SMART Theory and Modeling Team: An Integrated Element of Mission Development and Science Analysis

When targeting physical understanding of space plasmas, our focus is gradually shifting away from discovery-type investigations to missions and studies that address our basic understanding of processes we know to be important. For these studies, theory and models provide physical predictions that need to be verified or falsified by empirical evidence. Within this paradigm, a tight integration between theory, modeling, and space flight mission design and execution is essential. NASA's Magnetospheric MultiScale (MMS) mission is a pathfinder in this new era of space research. The prime objective of MMS is to understand magnetic reconnection, arguably the most fundamental of plasma processes. In particular, MMS targets the microphysical processes, which permit magnetic reconnection to operate in the collisionless plasmas that permeate space and astrophysical systems. More specifically, MMS will provide closure to such elemental questions as how particles become demagnetized in the reconnection diffusion region, which effects determine the reconnection rate, and how reconnection is coupled to environmental conditions such as magnetic shear angles. Solutions to these problems have remained elusive in past and present spacecraft missions primarily due to instrumental limitations - yet they are fundamental to the large-scale dynamics of collisionless plasmas. Owing to the lack of measurements, most of our present knowledge of these processes is based on results from modern theory and modeling studies of the reconnection process. Proper design and execution of a mission targeting magnetic reconnection should include this knowledge and have to ensure that all relevant scales and effects can be resolved by mission measurements. The SMART mission has responded to this need through a tight integration between instrument and theory and modeling teams. Input from theory and modeling is fed into all aspects of science mission design, and theory and modeling activities are tailored to SMART needs during mission development and science analysis. In this presentation, we will present an overview of SMART theory and modeling team activities. In particular, we will provide examples of science objectives derived from state-of-the art models, and of recent research results that continue to be utilized in SMART mission development.

Hesse, Michael↗
DOE OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗