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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Simulation process and data flow for a large system dynamics model

This paper documents the workflow and supporting technologies that a large system dynamics model, the biomass scenario model, employs to streamline the data preparation, simulation, quality control, and analysis process at the National Renewable Energy Laboratory. The workflow centers on automation of routine aspects of the flow of data between data stores, simulations, and visualizations. It enforces quality checks on data, reproducibility of computations, and traceability of results, while maintaining complete archives of modeling and analysis artifacts. The resulting frictionless simulation/analysis environment supports large-scale sensitivity analysis, interactive creation of ensembles of simulations, and rapid visualization-based exploration of simulation results.

09 BIOMASS FUELS↗
DOE OSTI2025

An improved guess for the variational calculation of charge-transfer excitations in large systems

Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular systems. Wave function theory offers high accuracy, but is often prohibitively expensive. Methods based on time-dependent density functional theory (TD-DFT) are crucially sensitive to the chosen exchange-correlation functional (XCF) parameterization, and system-specific tuning protocols were therefore proposed to address the method's robustness. Methods based on the variational relaxation of the excited-state electron density showcased promising results for the calculation of charge-transfer excitations, but the complex shape of the electronic hypersurface makes convergence to a specific excited state much more difficult than for the ground state when standard variational techniques are applied. We address the latter aspect by providing suitable initial guesses, which we obtain by two separate constrained algorithms. Combined with the squared-gradient minimization algorithm for all-electrons relaxation in a freeze-and-release scheme (FRZ-SGM), we demonstrate that orbital-optimized density functional theory (OO-DFT) calculations can reliably converge to the charge-transfer states of interest even for large molecular systems. We test the FRZ-SGM method on a phenothiazine-anthraquinone CT excitation in a supramolecular Pd(II) coordination cage complex as a function of the cage conformation. This compound has been studied experimentally prior to our work. We compare this freeze-and-release scheme to two XCF reparameterizations, which were recently proposed as low-cost TD-DFT-based alternatives to variational methods. Two dye-semiconductor complexes, which were previously investigated in the context of photovoltaic applications, serve as a second example to investigate the convergence and stability of the FRZ-SGM approach. Our results demonstrate that FRZ-SGM provides reliable convergence for charge-transfer excited states and avoids variational collapse to lower-lying electronic states, whereas time-dependent DFT calculations with an adequate tuning procedure for the range-separation parameter provide a computationally efficient initial estimate of the corresponding energies, with a computational cost comparable to that of configuration-interaction singles (CIS) calculations.

Bogo, Nicola↗
DOE OSTI2024

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body polarization and dispersion effects, which require the generation of static and dynamic polarizability tensors by solving the coupled perturbed Hartree–Fock (CPHF) and time-dependent HF (TDHF) equations, respectively. Solving the CPHF and TDHF equations is the main EFMO computational bottleneck due to the inefficient (serial) and I/O-intensive implementation of the CPHF and TDHF solvers. In this work, the efficiency and scalability of the EFMO method are significantly improved with a new CPU memory-based implementation for solving the CPHF and TDHF equations that are parallelized by either message passing interface (MPI) or hybrid MPI/OpenMP. Here, the accuracy of the EFMO method is demonstrated for both covalently bonded systems and noncovalently bound molecular clusters by systematically examining the effects of basis sets and a key distance-related cutoff parameter, R cut . R cut determines whether a fragment pair (dimer) is treated by the chosen ab initio method or calculated using the effective fragment potential (EFP) method (separated dimers). Decreasing the value of Rcut increases the number of separated (EFP) dimers, thereby decreasing the computational effort. It is demonstrated that excellent accuracy (<1 kcal/mol error per fragment) can be achieved when using a sufficiently large basis set with diffuse functions coupled with a small R cut value. With the new parallel implementation, the total EFMO wall time is substantially reduced, especially with a high number of MPI ranks. Given a sufficient workload, nearly ideal strong scaling is achieved for the CPHF and TDHF parts of the calculation. For the first time, EFMO calculations with the inclusion of long-range polarization and dispersion interactions on a hydrated mesoporous silica nanoparticle with explicit water solvent molecules (more than 15k atoms) are achieved on a massively parallel supercomputer using nearly 1000 physical nodes. In addition, EFMO calculations on the carbinolamine formation step of an amine-catalyzed aldol reaction at the nanoscale with explicit solvent effects are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Thermal-Hydrological-Mechanical Modelling of Stockton University Reservoir Cooling System, Large Scale Grid

Mesh, properties, initial conditions, injection/withdrawal rates for modeling thermal, hydrological, and mechanical effects of fluid injection to and withdrawal from ground for Stockton University reservoir cooling system (aquifer storage cooling system), Galloway, New Jersey, on large scale grid, with some results. First simulation of J.T. Smith, E. Sonnenthal, P. Dobson, P. Nico, and M. Worthington, 2021. Thermal-hydrological-mechanical modeling of Stockton University reservoir cooling system, Proceedings of the 46th Workshop on Geothermal Reservoir Engineering, Stanford University, SGP-TR-218, from which Figures 1-5 pertain.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems

We develop an improved stochastic formalism for the Bethe–Salpeter equation (BSE), based on an exact separation of the effective-interaction W into two parts, W = (W – vW) + vW, where the latter is formally any translationally invariant interaction, vW(r – r'). When optimizing the fit of the exchange kernel vW to W, using a stochastic sampling W, the difference W – vW becomes quite small. Then, in the main BSE routine, this small difference is stochastically sampled. Furthermore, the number of stochastic samples needed for an accurate spectrum is then largely independent of system size. While the method is formally cubic in scaling, the scaling prefactor is small due to the constant number of stochastic orbitals needed for sampling W.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Scaling Properties of φ -Meson and Light Charged Hadron Production in Small and Large Systems at PHENIX

Recent results on the identified charged-hadron (π ± , K ± , p, p¯) production vat midrapidity region (|η| < 0.35) have been measured by the PHENIX experiment in p + Al, 3 He + Au, Cu + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV and U + U collisions at $\sqrt{s_{NN}}$ = 193 GeV. These measurements are presented through the invariant transverse-momentum (p T ) and transverse-mass (m T ) spectra for different collision centralities. The averaged freeze-out temperature value for different systems was found to be 166.1 ± 2.2 MeV, and do not exhibit any dependence on the collision centrality and $\langle$N parti $\rangle$ values. The particle ratios of K/π and p/π have been measured in different centrality ranges of large and small collision systems. The values of K/π ratios measured in all considered collision systems were found to be consistent with those measured in p+p collisions. Furthermore, the identified charged-hadron nuclear-modification factors (R AB ) are also presented. Enhancement of proton R AB values over meson R AB values was observed in central 3 He+Au, Cu+Au, and U+U collisions. The proton R AB values measured in p+Al collision system were found to be consistent with R AB values of Φ, π ± , K ± , and π 0 mesons, suggesting that the size of the system produced in p+Al collisions is too small for recombination to cause a noticeable increase in proton production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Stage-local partitioned two-step runge-kutta methods for large systems of ordinary differential equations

We introduce stage-local partitioned two-step Runge-Kutta methods are an extension of standard two-step Runge-Kutta methods, which are an alternative to the standard additive two-step Runge-Kutta methods currently existing in the literature. Furthermore, these new schemes are designed with an eye towards truly N-partitioned systems and leverage local stage approximations to make several computationally interesting approximations viable. Specifically, the focus on local stage approximations makes possible the construction of truly asynchronous schemes, in the parallel sense, possible. In addition, we show that an implicit-explicit approach to these schemes can lead to methods that require the inversion of only local nonlinear systems.

Applied Dynamical Systems↗
DOE OSTI2025

Similarity for downscaled kinetic simulations of electrostatic plasmas: Reconciling the large system size with small Debye length

A simple similarity has been proposed for kinetic (e.g., particle-in-cell) simulations of plasma transport that can effectively address the long-standing challenge of reconciling the tiny Debye length with the vast system size. This applies to both transport in unmagnetized plasma and parallel transport in magnetized plasmas, where the characteristics length scales are given by the Debye length, collisional mean free paths, and the system or gradient lengths. The controlled scaled variables are the configuration space, x/L, and an artificial Coulomb Logarithm, L ln Λ, for collisions, while the scaled time, t/L, and electric field, LE, are automatic outcomes. The similarity properties are examined, demonstrating that the macroscopic transport physics is preserved through a similarity transformation while keeping the microscopic physics at its original scale of Debye length. To showcase the utility of this approach, two examples of 1D plasma transport problems were simulated using the VPIC code: the plasma thermal quench in tokamaks [Li et al., Nuclear Fusion 63, 066030 (2023)] and the plasma sheath in the high-recycling regime [Li et al., Physics of Plasmas 30, 063505 (2023)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Particle Swarm Optimization of Dynamic Load Model Parameters in Large Systems

This paper considers two dynamic load models that are widely used in industry to account for induction motor behavior: CMLD and CLOD. These models must be parametrized for the specific utility system in a general way so that they can be used in planning studies and provide a conservative but realistic representation of load behavior. This study considers a measurement-based approach to tuning both models. The load modeling study compares the response of the tuned models to generic candidate models using historical events. This study considers one area-based subsystem to simplify the modeling approach and reduce the number of models required for simulations. Additionally, because dynamic load models often produce similar results for different sets of parameters, a sensitivity study was conducted to assess the parameter impacts on the voltage response. The sensitivity study covers the parameters that are tuned using event measurements. The process to estimate the parameters uses the particle-swarm optimization algorithm. Overall, the performance of the tuned model more accurately captures recovery voltage, delayed recovery, and settling voltage than its predecessor models while not being overly tuned so that it remains general for peak summer conditions.

dynamic load modeling↗
DOE OSTI2022

Power Electronic Hardware-in-the-Loop (PE-HIL): Testing Individual Controllers in Large-Scale Power Electronics Systems

Large power electronics systems like multi-port autonomous reconfigurable solar power plant (MARS) are increasingly being researched upon to integrate emerging energy sources. MARS connects photovoltaic (PV) systems and energy storage systems (ESSs) to high-voltage direct current (HVdc) links/grids and high-voltage alternating current (ac) transmission grids. As these large power electronics systems incorporate complex hierarchical control systems that are close-by and communicate fast, the control systems require an unique power electronic hardware-in-the-loop (PE-HIL) real-time architecture to evaluate individual controllers. In this paper, a PE-HIL real-time architecture is proposed to evaluate one of the hundreds to thousands of digital signal processors (DSPs) that are a part of the complex hierarchical control system. The DSP connects to a central processing unit (CPU) and a field programmable gate array (FPGA) that form a part of the upper levels of the control system. The DSP is part of the lower level of the control system. The proposed PE-HIL architecture is tested and evaluated. Preliminary test results are presented to showcase the concept.

Debnath, Suman↗
DOE OSTI2021

Networked HIL Simulation System for Modeling Large-scale Power Systems

This paper presents a networked hardware-in-the-loop (HIL) simulation system for modeling large-scale power systems. Researchers have developed many HIL test systems for power systems in recent years. Those test systems can model both microsecond-level dynamic responses of power electronic systems and millisecond-level transients of transmission and distribution grids. By integrating individual HIL test systems into a network of HIL test systems, we can create large-scale power grid digital twins with flexible structures at required modeling resolution that fits for a wide range of system operating conditions. This will not only significantly reduce the need for field tests when developing new technologies but also greatly shorten the model development cycle. In this paper, we present a networked OPAL-RT based HIL test system for developing transmission-distribution coordinative Volt-VAr regulation technologies as an example to illustrate system setups, communication requirements among different HIL simulation systems, and system connection mechanisms. Impacts of communication delays, information exchange cycles, and computing delays are illustrated. Simulation results show that the performance of a networked HIL test system is satisfactory.

Xie, Fuhong↗
DOE OSTI2021

Sentiment Analysis based Error Detection for Large-Scale Systems

Today's large-scale systems such as High Performance Computing (HPC) Systems are designed/utilized towards exascale computing, inevitably decreasing its reliability due to the increasing design complexity. HPC systems conduct extensive logging of their execution behaviour. In this paper, we leverage the inherent meaning behind the log messages and propose a novel sentiment analysis-based approach for the error detection in large-scale systems, by automatically mining the sentiments in the log messages. Our contributions are four-fold. (1) We develop a machine learning (ML) based approach to automatically build a sentiment lexicon, based on the system log message templates. (2) Using the sentiment lexicon, we develop an algorithm to detect system errors. (3) We develop an algorithm to identify the nodes and components with erroneous behaviors, based on sentiment polarity scores. (4) We evaluate our solution vs. other state-of-the-art machine/deep learning algorithms based on three representative supercomputers' system logs. Experiments show that our error detection algorithm can identify error messages with an average MCC score and f -score of 91% and 96% respectively, while state of the art ML/deep learning model (LSTM) obtains only 67% and 84%. To the best of our knowledge, this is the first work leveraging the sentiments embedded in log entries of large-scale systems for system health analysis.

error detection↗
DOE OSTI2021

How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?

Noncovalent intermolecular interactions are very important in many research areas. Therefore, it is vital to understand the extent to which approximate density functionals give a proper description of noncovalent interactions. Previous research has demonstrated that some approximate density functionals can predict usefully accurate interaction energies for many noncovalent systems; however, most of that work is limited to small and moderate-sized molecules. Very recently though, accurate benchmarks have become available for some very large molecules. Here, the present work applies 21 approximate density functionals to compute the binding energies of seven large molecular systems that have a number of atoms ranging from 200 to 910. The results are judged by comparison to the recently published CIM-DLPNO-CCSD(T) results, which are assumed to provide a reliable benchmark. The five most accurate methods among those tested are found to be PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dynamics of disordered mechanical systems with large connectivity, free probability theory, and quasi-Hermitian random matrices

Disordered mechanical systems with high connectivity represent a limit opposite to the more familiar case of disordered crystals. Individual ions in a crystal are subjected essentially to nearest-neighbor interactions. In contrast, the systems studied in this paper have all their degrees of freedom coupled to each other. Thus, the problem of linearized small oscillations of such systems involves two full positive-definite and non-commuting matrices, as opposed to the sparse matrices associated with disordered crystals. Consequently, the familiar methods for determining the averaged vibrational spectra of disordered crystals, introduced many years ago by Dyson and Schmidt, are inapplicable for highly connected disordered systems. In this paper we apply random matrix theory (RMT) to calculate the averaged vibrational spectra of such systems, in the limit of infinitely large system size. At the heart of our analysis lies a calculation of the average spectrum of the product of two positive definite random matrices by means of free probability theory techniques. We also show that this problem is intimately related with quasi-hermitian random matrix theory (QHRMT), which means that the ‘hamiltonian’ matrix is hermitian with respect to a non-trivial metric. This extends ordinary hermitian matrices, for which the metric is simply the unit matrix. The analytical results we obtain for the spectrum agree well with our numerical results. The latter also exhibit oscillations at the high-frequency band edge, which fit well the Airy kernel pattern. We also compute inverse participation ratios of the corresponding amplitude eigenvectors and demonstrate that they are all extended, in contrast with conventional disordered crystals. Finally, we compute the thermodynamic properties of the system from its spectrum of vibrations. In addition to matrix model analysis, we also study the vibrational spectra of various multi-segmented disordered pendula, as concrete realizations of highly connected mechanical systems. A universal feature of the density of vibration modes, common to both pendula and the matrix model, is that it tends to a non-zero constant at vanishing frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Structure and Dynamics of Entanglement in Large Quantum Systems

Final technical report for he DOE QuantISED grant "Structure and Dynamics of Entanglement in Large Quantum Systems", awarded to Profs. Albion Lawrence and Matthew Headrick a Brandeis University. The work on this grant included entanglement in "matrix quantum mechanics", a system wih large numbers of degrees of freedom; the dynamics of a system coupled to a large environment; and the formulation of he "bit threads" picture of entanglement in quantum systems which are equivalent to a theory of quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Networked HIL Simulation System for Modeling Large-scale Power Systems

This paper presents a network hardware-in-the-loop (HIL) simulation system for modeling large-scale power systems. Researchers have developed many HIL test systems for power systems in recent years. Those test systems can model both microsecond-level dynamic responses of power electronic systems and millisecond-level transients of transmission and distribution grids. By integrating individual HIL test systems into a network of HIL test systems, we can create large-scale power grid digital twins with flexible structures at required modeling resolution that fits for a wide range of system operating conditions. This will not only significantly reduce the need for field tests when developing new technologies but also greatly shorten the model development cycle. In this paper, we present a networked OPAL-RT based HIL test system for developing transmission-distribution coordinative Volt-VAR regulation technologies as an example to illustrate system setups, communication requirements among different HIL test systems, and connection mechanisms. Impacts of communication delays, information exchange cycles, and computing delays are illustrated. Simulation results show that the performance of a networked HIL test system is satisfactory.

digital twin, distribution system, co-simulation, ↗