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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores

Water in nano-scale confining environments is a key element in many biological, material, and geological systems. The structure and dynamics of the liquid can be dramatically modified under these conditions. Probing these changes can be challenging, but vibrational spectroscopy has emerged as a powerful tool for investigating their behavior. A critical, evolving component of this approach is a detailed understanding of the connection between spectroscopic features and molecular-level details. In this paper, this issue is addressed by using molecular dynamics simulations to simulate the linear infrared (IR) and Raman spectra for isotopically dilute HOD in D 2 O confined in hydroxylated amorphous silica slit pores. The effect of slit-pore width and hydroxyl density on the silica surface on the vibrational spectra is also investigated. The primary effect of confinement is a blueshift in the frequency of OH groups donating a hydrogen bond to the silica surface. This appears as a slight shift in the total (measurable) spectra but is clearly seen in the distance-based IR and Raman spectra. Analysis indicates that these changes upon confinement are associated with the weaker hydrogen-bond accepting properties of silica oxygens compared to water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The Cause of Insufficient Damping in Phase-Locked-Loop and Its Influence

Phase-locked loop (PLL) is a critical component that synchronizes grid-following (GFL) inverter-based resources (IBR) to the grid. Insufficient damping in PLL has been identified as a cause associated with real-world weak grid stability issues. This paper reveals that the second-order low-pass filter deployed in a sophisticated PLL structure can have negative influence on damping performance and lead to system instability when the grid is weak and power generation is low. Improving the PLL damping is illustrated as one of the mitigation approaches. The dynamic study is carried out in electromagnetic transient (EMT) simulation environment. In addition to EMT demonstration, a simplified analytical model of PLL is developed to represent a PLL with the sophisticated structure. The resulting overall analytical model of the entire system is then used for eigenvalue- based analysis to illustrate the influence of PLL on dynamic modes.

Wang, Zhengyu↗
DOE OSTI2023

Modified Eigen-Decomposition-based Interval Analysis (MEDIA) for Power System Dynamic State Estimation

The Bayesian approach has been used for the dynamic state estimation (DSE) of a power system. However, due to the complexity of noise resources, it is difficult to quantify measurement and process noise using probability density functions (PDFs). To overcome the difficulty, the authors of this paper propose a modified eigen-decomposition-based interval analysis (MEDIA) method, which employs bounds instead of PDFs to quantify the noise, and uses the eigen decomposition method to reduce the negative impact of the overestimation problem. Using the simulation data generated from IEEE 16-machine and IEEE 10-machine systems, it is shown that the proposed MEDIA method can estimate the hard boundaries of dynamic states in real time. Furthermore, comparison with the forward-backward propagation method and the extended set-membership filter also shows that the proposed MEDIA method performs better by providing narrower boundaries in the DSE.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

An Open-Source Parallel EMT Simulation Framework

As the integration level of inverter-based resources (IBRs) increases, ensuring the reliable operation of the bulk power systems requires the use of electromagnetic transient (EMT) simulation tools to identify and mitigate system-wide stability risks. Conducting EMT studies for large-scale, IBR-rich grids, however, is challenging due to the inherent computational bottleneck caused by the underlying high-fidelity models and required small time steps. This paper introduces ParaEMT: an open-source, generic EMT simulation framework designed to accelerate simulations by leveraging advanced parallel computational technologies, such as high-performance computers. This paper presents a comprehensive exposition of ParaEMT, covering its modeling library, simulation strategy, framework structure, operational procedures, and auxiliary features, alongside its extensible parallel computational architecture. Notably, ParaEMT is a publicly accessible and modularized framework written in Python, thereby facilitating future development and the integration of new models and algorithms. The accuracy and efficiency of ParaEMT are demonstrated by rigorous validations via multiple case studies.

electromagnetic transient simulation↗
DOE OSTI2021

Design Space Exploration of Emerging Memory Technologies for Machine Learning Applications

Memory design space exploration methods study memory systems’ performances and limitations before implementation. The computer memory design space has grown exponentially because of the enormous growth of memory types, memory controllers, and application software. Computer simulators are commonly used for memory design space exploration. However, complex memory simulations take an enormous amount of time. Hence, in this paper, we proposed a machine learning-based design space exploration method for dynamic random-access memory and non-volatile memory systems. We applied our method to the CosmoGAN and LeNet applications to predict the following six memory response parameters: (i) bandwidth, (ii) power, (iii) average latency, (iv) average total latency, (v) memory reads, and (vi) memory writes. Our experimental results show that machine learning models can predict memory response parameter values faster than simulations. We used support vector machine, random forest, and gradient boosting machine learning models. We observed that the support vector machine provides better performance for bandwidth, average latency, and average total latency. The random forest model works better for memory reads and writes. The gradient boosting model provides superior prediction performance for power. We provide a detailed discussion on learning curve characteristics, error analysis, and memory type recommendation.

Hasan, S M Shamimul↗
DOE OSTI2025

Hybrid Energy-Powered Electrochemical Direct Ocean Capture Model

Offshore synthetic fuel production and marine carbon dioxide removal can be enabled by direct ocean capture, which extracts carbon dioxide from the ocean that then can be used as a feedstock for fuel production or sequestered underground. To maximize carbon capture, plants require a variety of low-carbon energy sources to operate, such as variable renewable energy. However, the impacts of variable power on direct ocean capture have not yet been thoroughly investigated. To facilitate future deployments, a generalizable model for electrodialysis-based direct ocean capture plants is created to evaluate plant performance and electricity costs under intermittent power availability. This open-source Python-based model captures key aspects of the electrochemistry, ocean chemistry, post-processing, and operation scenarios under various conditions. To incorporate realistic energy supply dynamics and cost estimates, the model is coupled with the National Renewable Energy Laboratory’s H2Integrate tool, which simulates hybrid energy system performance profiles and costs. This integrated framework is designed to provide system-level insights while maintaining computational efficiency and flexibility for scenario exploration. Initial evaluations show similar results to those predicted by the industry, and demonstrate how a given plant could function with variable power in different deployment locations, such as with wind energy off the coast of Texas and with wind and wave energy off the coast of Oregon. The results suggest that electrochemical systems with greater tolerances for power variability and low minimum power requirements may offer operational advantages in variable-energy contexts. However, further research is needed to quantify these benefits and evaluate their implications across different deployment scenarios.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Dynamic Restoration Strategy for Distribution System Resilience Enhancement

In electric power distribution systems, distributed energy resources (DERs) can act as controllable power sources and support utility operators to minimize power outages after extreme weather events (e.g., hurricane, earthquake, wildfire) and thus help enhance the grid's resilience. Meanwhile, the influences of extreme events and the capabilities of DERs are dynamic and difficult to predict. Hence, the desired distribution system restoration strategy should be able to evolve according to real-time fault/disturbance information and the availability of DERs. In this paper, we propose a new dynamic restoration strategy for distribution systems to enhance system resilience against potential hazards. An efficient reconfiguration algorithm is developed to eliminate the use of integer variables to relieve the computational burden. Model predictive control is implemented to adjust the system topology and DER operation set points based on the updated fault information and DER forecasts. The effectiveness of the proposed restoration model in enhancing distribution system resilience is validated through an IEEE 123-bus test system. Simulation results also validate that the proposed restoration model can mitigate the occurrence of unexpected events and the fluctuations of DERs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Grid-Forming Frequency Shaping Control for Low-Inertia Power Systems

As power systems transit to a state of high renewable penetration, little or no presence of synchronous generators makes the prerequisite of well-regulated frequency for grid-following inverters unrealistic. As such, there is a trend to resort to grid-forming inverters which set frequency directly. We propose a novel grid-forming frequency shaping control that is able to shape the aggregate system frequency dynamics into a first-order one with the desired steady-state frequency deviation and Rate of Change of Frequency (RoCoF) after a sudden power imbalance. The no overshoot property resulting from the first-order dynamics allows the system frequency to monotonically move towards its new steady-state without experiencing frequency Nadir, which largely improves frequency security. We prove that our grid-forming frequency-shaping control renders the system internally stable under mild assumptions. The performance of the proposed control is verified via numerical simulations on a modified Icelandic Power Network test case.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

A Nonlinear Direct Power Controller for a Three-Phase Grid-Connected Inverter with Online Parameter Update for PV Application

This work proposes a nonlinear direct power controller for a three-phase grid-connected inverter for photovoltaic application. Grid-connected converters for solar applications require advanced control architectures to ensure optimal operation and extraction of maximum power from the photovoltaic arrays. Therefore, to ensure this, a nonlinear power controller architecture has been proposed to extract the maximum power from the solar arrays and to achieve the most optimal operation. To further improve the performance, a parameter update scheme has been utilized which is based on model reference adaptive system. The latter helps to accomplish not only good dynamic response but also excellent tracking performance. The overall control come estimation architecture is verified based on computer simulations via MATLAB/Simulink and PLECS domain and various important case study results are presented.

direct power control↗
DOE OSTI2021

Simulation of the supercritical CO 2 recompression Brayton power cycle with a high-temperature regenerator

The supercritical carbon dioxide (sCO 2 ) recompression Brayton cycle promises higher efficiency and lower capital cost than traditional steam Rankine power cycles. However, achieving high efficiency requires large, highly effective recuperators. Regenerators may be a low-cost alternative to printed circuit and micro-tube heat exchangers for recuperation in sCO 2 power cycles. Regenerators are a periodic heat exchanger in which thermal energy is extracted from the hot stream, stored in solid media, and then released to the cold stream at a later time. Fixed bed regenerators with valves to direct fluid are the preferred method for implementing regenerators in power cycles, but the inherently transient nature of these systems has not been characterized for this application. This study presents the simulation of a high-temperature regenerator within a 10 MWe sCO 2 recompression Brayton cycle. A transient, one-dimensional regenerator model presented in a previous study is used to simulate the regenerator. Dynamic heat exchanger models are also developed for the precooler, low-temperature recuperator, and primary heat exchanger, and the compressors and the turbine are modeled with off-design performance maps. We assess two regenerator-valve design options; one for fast switching, and one for reduced flow rate fluctuations. System simulation finds that both designs see significant fluctuations in turbomachinery flow rate, turbomachinery and system power, and regenerator discharge process outlet temperature. While designing the regenerator-valve subsystem for lower fluctuations is possible, the regenerator cold discharge temperature and net power still fluctuate by ±77.6°C and 6%, respectively. Increasing buffer volume is not effective at sufficiently reducing these fluctuations, but adding a packed bed in between the regenerator and the primary heat exchanger can reduce regenerator discharge process outlet temperature fluctuations to 6.4°C. Further reductions could be possible by increasing the size of this packed bed.

42 ENGINEERING↗
DOE OSTI2020

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Operational Simulation of Multi-Functional Charging Station for Sustainable Transportation

As transportation systems move toward electrification and decarbonization, multifunctional charging stations (MFCS) are emerging as key infrastructure for electric vehicles (EVs) and hydrogen fuel cell vehicles (HFCVs). This paper presents a simulation model of an MFCS that integrates solar photovoltaic (PV), wind power, battery storage, hydrogen (\mathrm{H}_{2}) production, dual-pressure \mathrm{H}_{2} storage, fuel cells, and dynamic grid interactions. The model simulates daily operations using 5 -minute resolution data to capture realtime variability in renewable energy (RE), demand, and electricity prices. A flexible dispatch algorithm dynamically allocates energy for EV charging, \mathrm{H}_{2} production, storage, and grid transactions while respecting system constraints. Results show that the MFCS effectively prioritizes RE usage, minimizes waste, meets diverse energy demands, and achieves net operational profit. The model serves as a valuable decision-support tool for designing and optimizing integrated clean energy hubs for zero-emission transportation.

Gbadegoye, Jeremiah [University of Tennessee, Knox↗
DOE OSTI2025

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

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

Solving Critical Problems of the Muon Collider Higgs Factory: Optics, Magnets and their Protection, Detector Backgrounds

A low-energy medium-luminosity Muon Collider (MC) is being studied as a possible Higgs Factory (HF). Electrons from muon decays will deposit more than 300 kW in superconducting magnets of the HF collider ring. This imposes significant challenges to superconducting (SC) magnets used in the MC storage ring (SR) and interaction regions (IR). Magnet designs are proposed which provide high operating gradient and magnetic field in a large aperture to accommodate the large size of muon beams (due to low beta*), as well as a cooling system to intercept the large heat deposition from the showers induced by decay electrons. The distribution of heat deposition in the MC SR lattice elements requires large-aperture magnets in order to accommodate thick high-Z absorbers to protect the SC coils. Based on the developed MARS15 model and intensive simulations, a sophisticated radiation protection system was designed for the collider SR and IR to bring the peak power density in the superconducting coils below the quench limit and reduce the dynamic heat deposition in the cold mass by a factor of 100. The system consists of tight tungsten masks in the magnet interconnect regions and elliptical tungsten liners in the magnet aperture optimized individually for each magnet. These also reduce the background particle fluxes in the collider detector.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Analysis of heat transfer and AuNPs-mediated photo-thermal inactivation of E. coli at varying laser powers using single-phase CFD modeling

In the wake of the COVID-19 pandemics, the demand for innovative and effective methods of bacterial inactivation has become a critical area of research, providing the impetus for this study. The purpose of this research is to analyze the AuNPs-mediated photothermal inactivation of E. coli. Gold nanoparticles irradiated by laser represent a promising technique for combating bacterial infection that combines high-tech and scientific progress. The intermediate aim of the work was to present the calibration of the model with respect to the gold nanorods experiment. The purpose of this work is to study the effect of initial concentration of E. coli bacteria, the design of the chamber and the laser power on heat transfer and inactivation of E. coli bacteria. Using the CFD simulation, the work combines three main concepts. 1. The conversion of laser light to heat has been described by a combination of three distinctive approximations: a- Discrete particle integration to take into account every nanoparticle within the system, b- Rayleigh-Drude approximation to determine the scattering and extinction coefficients and c- Lambert–Beer–Bourger law to describe the decrease in laser intensity across the AuNPs. 2. The contribution of the presence of E. coli bacteria to the thermal and fluid-dynamic fields in the microdevice was modeled by single-phase approach by determining the effective thermophysical properties of the water-bacteria mixture. 3. An approach based on a temperature threshold attained at which bacteria will be inactivated, has been used to predict bacterial response to temperature increases. The comparison of the thermal fields and temporal temperature changes obtained by the CFD simulation with those obtained experimentally confirms the accuracy of the light-heat conversion model derived from the aforementioned approximations. The results show a linear relationship between maximum temperature and variation in laser power over the range studied, which is in line with previous experimental results. It was also found that the temperature inside the microchamber can exceed 55 °C only when a laser power higher than 0.8 W is used, so bacterial inactivation begins. The experimental data allows to determinate the concentration of nanoparticles. This parameter is introduced into the mathematical model obtaining the same number of AuNPs. However, this assumption introduces a certain simplification, as in the mathematical model the distribution of nanoparticles is uniform. This work is directly connected to the use of gold nanoparticles for energy conversion, as well as the field of bacterial inactivation in microfluidic systems such as lab-on-a-chip. Presented mathematical and numerical models can be extended to the entire spectrum of wavelengths with particular use of white light in the inactivation of bacteria. This work represents a significant advancement in the field, as to the best of the authors’ knowledge, it is the first to employ a single-phase computational fluid dynamics (CFD) approach specifically combined with the thermal inactivation of bacteria. Moreover, this research pioneers the use of a numerical simulation to analyze the temperature threshold of photothermal inactivation of E. coli mediated by gold nanorods (AuNRs). The integration of these methodologies offers a new perspective on optimizing bacterial inactivation techniques, making this study a valuable contribution to both computational modeling and biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum computation of stopping power for inertial fusion target design

Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it—one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [ PRX Quant. 2 , 040332 (2021)], adapting and optimizing those algorithms to estimate observables of interest from the non-Born–Oppenheimer dynamics of multiple particle species at finite temperature. We also work out the constant factors associated with an implementation of a high-order Trotter approach to simulating a grid representation of these systems. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoco or P450.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Learning-Based Load Control to Support Resilient Networked Microgrid Operations

Microgrids have proven to be an effective option for increasing the resiliency of critical end-use loads during extreme events. Building on past operational experiences, some microgrid operators are examining the potential to network microgrids to further improve resiliency. However, the frequency deviations experienced on isolated microgrids during transient events, such as switching operations, step increases in load, and loss of generation, are significantly larger than those typically seen on bulk transmission systems. The larger frequency deviations can cause a loss of inverter-connected assets, resulting in a loss of power to critical end-use loads. This paper presents a method of mitigating the impact of transient events by engaging end-use loads using Grid-Friendly Appliance TM (GFA) controllers. An online, i.e., real-time, device-level algorithm is presented, which adjusts individual GFA controller frequency set-points based on the operational characteristics of each end-use load, and on the changing grid dynamic characteristics. The presented method improves the dynamic stability of the networked microgrid operations while minimizing the interruptions to end-use loads. The presented work is validated with dynamic simulations using a modified version of the IEEE 123-node test system with three microgrids, using the GridLAB-D TM simulation environment.

Radhakrishnan, Nikitha↗
DOE OSTI2026

Third-body stabilization of supercritical CO 2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO 2 system

Supercritical CO 2 (scCO 2 ) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO 2 matrix influences the fundamental reaction of carbon monoxide (CO) is still insufficiently explored. Experimental studies and molecular dynamics (MD) simulations frequently fail to detect the highly reactive, transient intermediates, such as atomic oxygen (O), that drive these reactions. Here, to address this issue, we have developed a novel ReaxFF reactive force field for the CO 2 /CO/O system. The force field parameters were calibrated using density functional theory and second-order Møller-Plesset calculations to model CO 2 crystal properties, intermolecular interactions, bond dissociation curves, and reaction energy barriers. The force field reproduces the cohesive energy of the CO 2 crystal, the pressure characteristics of bulk scCO 2 , the equation-of-state behavior over a wide pressure–density range, the pressure dependence of the C–O bond length under compression, and the structural properties of liquid and scCO 2 , as documented by experiments, ab-initio MD, and prominent non-reactive models. The force field was subsequently applied to study the CO + O → CO 2 reaction. In a dilute environment, the reaction is inefficient as the newly formed CO 2 rapidly dissociates due to excess kinetic and potential energy acquired from the exothermic reaction. Conversely, in a dense scCO 2 environment, the surrounding matrix acts as an efficient third body, stabilizing the emerging CO2 product via molecular collisions. Statistical analysis confirms an average excess energy dissipation of 133.9 ± 3.6 kcal/mol over 112.4 ± 17.9 ps. Kinetic energy decomposition reveals that ∼ 92% of the excess kinetic energy is stored in internal (rotational and vibrational) degrees of freedom. This ReaxFF force field establishes a mechanistic foundation for third-body stabilization in dense reactive environments.

Chowdhury, Emdadul Haque [Pennsylvania State Univ.↗