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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electron dynamics in extended systems within real-time time-dependent density-functional theory

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

2D materials↗
DOE OSTI2019

ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature

Here, ReaxFF molecular dynamics simulations have been performed to study the effect of cations Li + , Na+ and K + and anion Cl - on the structural and dynamical properties of water, using the force field recently developed by Fedkin and co-workers. The structural relationship of ion and water has been analyzed from the radial distribution function and angular distribution. Comparisons of ReaxFF angle variation of ions and water within the first solvation shell were made and found to be in good agreement with literature. The disruption of hydrogen bond network of water by ions is elucidated by ion-water residence times, water-water hydrogen bond dynamics and reorientational dynamics. ReaxFF diffusion coefficient and residence times of electrolyte water system were compared with ab initio and non-reactive potentials to analyze the difference in dynamics. We gained insight into the ion interaction with water and how it can accelerate or decelerate water dynamics. ReaxFF outlines the formation and dissolution of metal hydroxides and metal chlorides over the course of simulation to explain the diffusion dynamics of water in salt solutions, allowing us to elucidate the impact of concentration on the self-diffusivity of water and ions in solutions, and to reveal that this effect always decreases the mobility and is not at all ion-specific. The obtained findings have opened new opportunities to extend the ReaxFF methodology towards systems involving electrolytes.

42 ENGINEERING↗
DOE OSTI2024

IRIS: Exploring Performance Scaling of the Intelligent Runtime System and its Dynamic Scheduling Policies

High-Performance Computing is becoming increasingly heterogeneous, relying on a diverse mix of hardware to achieve good performance. Paradoxically, current drivers and frameworks for these devices typically require separate languages and implementations for each vendor. Furthermore, there are few tools and little support to schedule codes between these devices in a truly heterogeneous manner-partly because of this fragmentation between vendors and the languages each supports. To overcome both limitations, the Intelligent Runtime System (IRIS) was developed. It allows a common task abstraction to automatically be shared among contemporary vendors and is run from a single host-side API. At runtime, IRIS queries the host system and registers which frameworks and drivers are available, these determine which kernels can be used by the scheduler-CPUs via OpenMP, Nvidia GPUs (CUDA), AMD GPUs (HIP), and Intel and Xilinx FPGAs with OpenCL. IRIS enables tasks to be scheduled to any heterogeneous device and resolves to the appropriate kernel binary at runtimeit only uses the devices supported by the system on which it is run. IRIS supports single-task and graph-based expressions of dependencies of tasks. Additionally, IRIS features a range of dynamic scheduling policies, allowing complex chains of tasks and interactions to be executed, relieving the programmer/user from considering the system to assign tasks to devices optimally. This paper presents the peak performance attainable by IRIS over a range of systems-each with different numbers and types of accelerator devices, it highlights the flexibility of IRIS since these devices are truly heterogeneous, relying on different backends (drivers, frameworks, and languages) which historically required unique implementations to utilize them. We then use this peak performance as a baseline to compare increasingly complex chains of tasks (with increasingly complex task dependencies) and evaluate how IRIS copes. Finally, we consider the performance of different IRIS scheduling policies on this range of task graphs.

Johnston, Beau↗
DOE OSTI2024

A methodology to develop multi-physics dynamic fuel cell system models validated with vehicle realistic drive cycle data

Fuel cell (FC) technology has been identified as a technically attractive solution to decarbonize the transportation sector, especially for heavy-duty vehicles. In this context, the industry and the scientific community are in need of advanced fuel cell systems (FCS) models that are able to replicate real -world operating conditions. Due to the scarcity of said models in the open literature, this study aimed to develop a comprehensive methodology to calibrate and validate multi -physics dynamic FCS models. Therefore, the key contribution of this paper is the detailed description of the calibration process for each component and the calibration order. The specific focus here was to accurately describe the behavior of the FC stack as well as the cathode, anode, and cooling circuits of the balance of plant. The model was calibrated with the aid of experimental data from a Toyota Mirai FC electric vehicle, which was predominantly retrieved from the vehicle's Controller Area Network (CAN) bus system thereby negating the need for major intrusion into the powertrain system. The validation process was deemed successful with the model being able to truthfully replicate the characteristics of the FC vehicle operated on the World-wide harmonized Light duty Test Cycle (WLTC) 3b and US06 driving cycle. The time -resolved physical parameters such as the cathode pressure, mass flow, or the FC stack temperature were captured with high fidelity, while the overall performance parameters such as the H2 consumption in the stack and the system, and the compressor energy consumption were predicted accurately with a deviation lower than 0.47%, 1.75% and 1.89% with respect to the experimental data, respectively.

Lopez-Juarez, Marcos↗
DOE OSTI2023

Engineering-Scale Integrated Energy System Data Projection Demonstration via the Dynamic Energy Transport and Integration Laboratory

The objective of this study is to demonstrate and validate the Dynamic Energy Transport and Integration Laboratory (DETAIL) preliminary scaling analysis using Modelica language system-code Dymola. The DETAIL preliminary scaling analysis includes a multisystem integral scaling package between thermal-storage and hydrogen-electrolysis systems. To construct the system of scaled equations, dynamical system scaling (DSS) was applied to all governing laws and closure relations associated with the selected integral system. The existing Dymola thermal-energy distribution system (TEDS) facility and high-temperature steam electrolysis (HTSE) facility models in the Idaho National Laboratory HYBRID repository were used to simulate a test case and a corresponding scaled case for integrated system HYBRID demonstration and validation. The DSS projected data based on the test-case simulations and determined scaling ratios were generated and compared with scaled case simulations. The preliminary scaling analysis performance was evaluated, and scaling distortions were investigated based on data magnitude, sequence, and similarity. The results indicated a necessity to change the normalization method for thermal storage generating optimal operating conditions of 261 kW power and mass flow rate of 6.42 kg/s and the possibility of reselecting governing laws for hydrogen electrolysis to improve scaling predictive properties. To enhance system-scaling similarity for TEDS and HTSE, the requirement for scaling validation via physical-facility demonstration was identified.

08 HYDROGEN↗
DOE OSTI2024

Modeling and Validation of a Residential Multi-Functional Variable Refrigerant Flow Heat Pump System with Heat Recovery

To bridge the existing gap in modeling the variable refrigerant flow heat pump systems with heat recovery (VRFHR), we developed a suite of dynamic VRFHR system models in Modelica. These models are specifically tailored for residential multi-functional VRFHR (MF-VRFHR) applications, including space conditioning and domestic hot water (DHW) heating, utilizing both the TIL library for HVAC equipment and the Buildings library for thermal load calculations. The development comprises essential component models, including the newly developed heat recovery unit (HRU), along with system models that integrate the heat pump system and building envelope. These system models accommodate various operational modes such as heating-only, cooling-only, and heating-recovery (including heating-dominant and cooling-dominant) modes. Furthermore, we propose an efficient optimization-based model calibration method that identifies critical model parameters while utilizing a small amount of data obtained from either real systems or manufacturer's specifications. We demonstrate the effectiveness of these models and the proposed calibration method for a MF-VRFHR system installed in Richland, WA. The developed models are calibrated and validated using data collected under different operational modes during both heating and cooling seasons. The results show that the models capture the system dynamics and achieve high accuracy, with the coefficient of the variation of the root-mean-square-error less than 15% for variables such as outdoor unit power consumption, compressor speed, space temperature and DHW temperature. The validated models serve as a reliable representation of the MF-VRFHR system, facilitating the development and validation of optimized controls needed to realize the full benefits of integrated heat pump systems. Future research will utilize these models to develop advanced controls and optimize system performance for improved energy efficiency and demand flexibility.

Modeling, Variable refrigerant flow (VRF) systems,↗
DOE OSTI2023

OPEN leaf : an open‐source cloud‐based phenotyping system for tracking dynamic changes at leaf‐specific resolution in Arabidopsis

SUMMARY The first draft of the Arabidopsis genome was released more than 20 years ago and despite intensive molecular research, more than 30% of Arabidopsis genes remained uncharacterized or without an assigned function. This is in part due to gene redundancy within gene families or the essential nature of genes, where their deletion results in lethality (i.e., thedark genome). High‐throughput plant phenotyping (HTPP) offers an automated and unbiased approach to characterize subtle or transient phenotypes resulting from gene redundancy or inducible gene silencing; however, access to commercial HTPP platforms remains limited. Here we describe the design and implementation ofOPEN leaf, an open‐source phenotyping system with cloud connectivity and remote bilateral communication to facilitate data collection, sharing and processing.OPEN leaf, coupled with our SMART imaging processing pipeline was able to consistently document and quantify dynamic changes at the whole rosette level and leaf‐specific resolution when plants experienced changes in nutrient availability. Our data also demonstrate that VIS sensors remain underutilized and can be used in high‐throughput screens to identify and characterize previously unidentified phenotypes in a leaf‐specific time‐dependent manner. Moreover, the modular and open‐source design ofOPEN leafallows seamless integration of additional sensors based on users and experimental needs.

Plant Sciences↗
DOE OSTI2019

A broad exploration of nonlinear dynamics in microbial systems motivated by chemostat experiments producing deterministic chaos.

The main objective of this report is to develop an exploratory mathematical analysis motivated by the Becks et al. (2005) experiments, which will be presented in Chapter 1. Related details of the resulting model will be presented in Chapter 2, and a detailed non-dimensionalization will follow in Chapter 3. During the research to be described, a potential relationship to Shannon information theory was realized, and this will be developed in Chapter 4. Several avenues for future research are suggested, and a more mathematically-oriented presentation of the non-linear dynamical properties of the equations developed in Chapter 1 may be found in Faybishenko et al. (2018).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Measurement-informed Dynamic Aggregation of Distribution Systems

This paper proposes a measurement-informed dynamic aggregation methodology in order to create equivalent representations of distribution systems that are compatible with large-scale transmission analysis. By optimizing an equivalent feeder parameters using time-series measurements of active power, reactive power, and voltage at the Point of Interconnection (POI), the approach yields simplified yet dynamically accurate equivalents. Implemented in PSCAD with models of photovoltaic–battery systems, three-phase motors, and static loads, the method employs hybrid differential evolution and bounded least-squares optimization laying the foundation for for real-time state estimation and optimized sensor placement in distribution networks.

Ahmed, Kazi Ishrak [University of Tennessee, Knoxv↗
DOE OSTI2024

Collective neural network behavior in a dynamically driven disordered system of superconducting loops

Collective properties of complex systems composed of many interacting components such as neurons in our brain can be modeled by artificial networks based on disordered systems. We show that a disordered neural network of superconducting loops with Josephson junctions can exhibit computational properties like categorization and associative memory in the time evolution of its state in response to information from external excitations. Superconducting loops can trap multiples of fluxons in many discrete memory configurations defined by the local free energy minima in the configuration space of all possible states. A memory state can be updated by exciting the Josephson junctions to fire or allow the movement of fluxons through the network as the current through them surpasses their critical current thresholds. Simulations performed with a lumped element circuit model of a 4-loop network show that information written through excitations is translated into stable states of trapped flux and their time evolution. Experimental implementation on a high-Tc superconductor YBCO-based 4-loop network shows dynamically stable flux flow in each pathway characterized by the correlations between junction firing statistics. Neural network behavior is observed as energy barriers separating state categories in simulations in response to multiple excitations, and experimentally as junction responses characterizing different flux flow patterns in the network. The state categories that produce these patterns have different temporal stabilities relative to each other and the excitations. This provides strong evidence for time-dependent (short-to-long-term) memories, that are dependent on the geometrical and junction parameters of the loops, as described with a network model.

Josephson junctions↗
DOE OSTI2025

An analysis of physics limited dispatch of nuclear renewable integrated energy systems using deep reinforcement learning and dynamic modeling

Previous approaches to dispatching nuclear integrated energy systems (NIES) have focused on the profitability and flexibility of these systems to operate on energy grids with highly variable pricing. However, due to the complexity involved in modeling and designing these systems, there has been less emphasis on ensuring that these dispatch strategies are physically achievable. It is imperative to develop methods that allow the system to remain within the desired NIES operating conditions and perform this based on realistic limited forecasted information. This research employs next generation artificial intelligence, namely deep reinforcement learning (DRL), and a dynamic system model written in Modelica to find a safe and profitable dispatch strategy for a solar nuclear hybrid design. The DRL agent is shown to find a novel dispatch strategy that manages both power ramping and power levels while respecting operational limits. This DRL-based dispatch is compared to other dispatching strategies including an optimal design solution from mixed integer linear programming (MILP). It is found that incorporating the physics of such a tightly coupled NIES limits the profitability of the MILP-based dispatch strategy. As a result, the MILP solution overestimates the design’s generated revenue. In contrast, DRL significantly reduces the number of breaches of safe operational conditions during energy arbitrage while maintaining profitability. Furthermore, this work paves the way for a more detailed assessment of NIES profitability and could be used to aid operator decisions on future NIES projects.

14 - SOLAR ENERGY↗
DOE OSTI2025

Multi-scale, Multi-disciplinary, and Multi-agent Explainable AI with Koopman-Undergirded Learning, Prediction, and Analysis (M3EA KULPA) (Project Closeout Report)

The goal of this project was to develop and use domain-aware machine learning formulations, based on the Koopman Operator (KO), for modelling multi-scale, multi-disciplinary (e.g., multi-physics), and/or multi-agent systems. The project developed these formulations for the following cases: • Systems with dynamics at two separate time scales, • Systems with a bi-level hierarchical control structure, • Systems with bi-level hierarchical control and dynamics at two separate time scales (the lower level controls operating at the faster time scale), and • Systems with n separate but interacting agents/disciplines (with/without control, respectively); the controls for each agent could include bi-level hierarchical control and dynamics at two separate time scales as described above. The project then defined a set of dynamical systems consisting of different nonlinear oscillators that could be used to test these different formulations and then subsequently learned the KO models for those systems. With the KO models, we were able to do the following: • Quantify system stability, including both long-term and transient behavior, • Quantify the effects of feedbacks between the different time scales and agents/disciplines in terms of those feedbacks’ effects on system stability, • Replace a standard Proportional-Integral (PI) control in the hierarchical control structure with a KO-based Linear-Quadratic Regular (LQR), a form of optimal control, • Calculate optimal supervisory control policies a) with and without time scale separated dynamics at the lower level control levels and b) with both PI and KO-based LQR lower level control policies, and • Calculate dynamic Nash equilibria for multi-agent systems where each agent makes its own control decisions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Information Processing Capacity of Spintronic Oscillator

Physical reservoir computing is a framework that enables energy‐efficient information processing by using physical systems. Nonlinear dynamics in physical systems provide a computational capability that is unique to reservoirs. It is, however, difficult to find an appropriate task for a reservoir because of the complexity of nonlinear information processing. The information processing capacity has recently been used to clarify systematically the tasks that are solved by reservoirs; it quantifies the memory capacity of reservoirs in accordance with the order of nonlinearity. Herein, an experimental evaluation of the information processing capacity of a spintronic oscillator consisting of nanostructured ferromagnets is reported. The spintronic reservoir state is electrically manipulated by adding a delayed‐feedback circuit. The total capacity reaches a maximum of 5.6 at the edge of the echo state property. A trade‐off between the linear and nonlinear components of the capacity is also found. The result can be used to better understand the nonlinear information processing in reservoirs and to find good matches between reservoirs and tasks. As an example, a function‐approximation task is performed and it is found that it can be efficiently solved when the reservoir state is appropriately tuned so that its information processing capacity matches that of the task.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

From single cell to spatial multi-omics: unveiling molecular mechanisms in dynamic and heterogeneous systems

Single-cell multi-omics and spatial technology have been widely applied to biomedical studies and recently to environmental studies. Here, the cell size detected by single-cell omics ranges from ~2 µm (e.g., Bacillus subtilis) to ~120 µm (e.g., human oocytes). Simultaneous detection of single-cell multi-omics is available to human and plant tissues while limited to microbial samples. Spatial technology enables mapping the detected biomolecules in situ. The recent advances in MALDI-MSI and micro/nanoPOTS for the first time allow the application of spatial multi-omics in highly heterogeneous environmental samples composed of plants, fungi, and bacteria. We envision that these technologies will continue to advance our understanding of unique cell types, their developmental trajectory, and the intercellular signaling and interaction within biological samples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion

Magnus expansion (ME) provides a general way to expand the real-time propagator of a time-dependent Hamiltonian within the exponential such that the unitarity is satisfied at any order. Here, we use this property and explicit integration of Lagrange interpolation formulas for the time-dependent Hamiltonian within each time interval and derive approximations that preserve unitarity for the differential time evolution operators of general time-dependent Hamiltonians. The resulting second-order approximation is the same as using the average of Hamiltonians for two end points of time. We identify three fourth-order approximations involving commutators of Hamiltonians at different times and also derive a sixth-order expression. A test of these approximations along with other available expressions for a two-state time-dependent Hamiltonian with sinusoidal time dependences provides information on the relative performance of these approximations and suggests that the derived expressions can serve as useful numerical tools for time evolution in time-resolved spectroscopy, quantum control, quantum sensing, real-time ab initio quantum dynamics, and open system quantum dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗