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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optimal Strategies for Hybrid Battery‐Storage Systems Design

As stationary hybrid energy‐storage systems (HESS) for power systems applications have recently drawn interest due to their enhanced performance and decreasing cost, developing systematic approaches for HESS design while considering controls is gaining traction. Herein, a method is presented to optimally design hybrid battery storage by proposing a mathematical modeling framework, formulated as a mixed integer linear programming model. The optimization is capable of handling multiple subsystems of batteries, considering their economic and technological performance. Decisions involve sizing of the batteries, optimal temporal and strategic dispatch to end uses, and energy sources for charging each battery. The applicability of the model is tested on four case studies for three battery chemistries representing distinct objectives: high‐power, high‐energy, and second life. Compared to traditionally designed battery storage with a homogeneous battery, optimally designed hybrid systems can save 12%–26% of system costs, depending on the nature of the dispatch profile. Findings point to design preference toward the second life battery supplemented with some high‐power or high‐energy battery capacity, or both. With the utilized electricity price structure, customers can experience approximately 10%–35% reduction in their bills.

Koleva, Mariya↗
DOE OSTI2022

Hubbard-corrected oxide formation enthalpies without adjustable parameters

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of d-electron localization in oxides are treated within the DFT+U approach with site-dependent, first-principles Hubbard U-parameters obtained from linear response theory, and delocalized states in the metallic phases are treated without Hubbard corrections. Comparison of relative stabilities of these differently treated phases is enabled by a local d-electron density matrix-dependent model, which was found by genetic programming against experimental reference formation enthalpies. This mathematically simple model does not explicitly depend on the Hubbard-corrected ionic species and is shown to reproduce the heats of formation of the Mott insulators Ca 2 RuO 4 and Y 2 Ru 2 O 7 within ~3% of experimental results, where the experimental training data did not contain Ru oxides. This newly developed method thus absolves from the need for element-specific corrections fitted to experiments in existing Hubbard-corrected approaches to the prediction of reaction energies of transition metal oxides and metals. The absence of fitting parameters opens up here the possibility to predict relative thermodynamic stabilities and reaction energies involving d-states of varying degree of localization at transition metal oxide interfaces and defects, where site-dependent U-parameters will be particularly important and devising a fitting scheme against experimental data with predictive power would be exceedingly difficult.

transition metal oxides↗
DOE OSTI2022

Integrating Concentrating Solar Power Technologies into the Hybrid Optimization and Performance Platform (HOPP)

As the world increases renewable energy deployment, there is an increasing interest in hybridizing various generation and storage technologies to maximize net benefit to the developer and/or off-taker. A particularly interesting combination of renewable technologies is concentrating solar power (CSP) with thermal energy storage (TES), photovoltaics (PV), and electrochemical battery energy storage (BESS). Due to the system complexity of CSP technology, it is difficult to evaluate the technological and financial performance of a CSP-PV hybrid system without detailed modeling of annual operations. To address this challenge, we have developed a modeling framework for evaluating the performance and financial viability of CSP systems hybridized with PV and battery technologies. This modeling effort incorporates CSP tower and trough systems into an existing modeling tool recently developed by NREL referred to as the Hybrid Optimization and Performance Platform (HOPP). This report outlines the modeling methodology as well as preliminary results from example case studies conducted using the model. The methodology describes: (i) the integration of CSP tower and troughs into HOPP using python interfaces to access System Advisor Model (SAM) underlining technology models, (ii) the mathematical formulation of the mixed integer linear program dispatch optimization model which optimizes operations of storage asset to either maximize system revenue or minimize operating cost while load following, (iii) the design analysis methods implemented within HOPP, and (iv) simulation clustering for the purposes of reducing computational expense. We exercise the model using a case study of a future scenario where we assume (i) CSP and PV technologies achieve the 2030 cost targets provided by the Solar Energy Technologies Office (SETO), (ii) battery costs reduce to the 2030 mid cost projection presented by NREL. Lastly, (iii) electricity prices for southern California in 2030 are provided by NREL's Cambium database, and (iv) a capacity payment of $150/kW-yr based on the system capacity factor during the to 100 net-load hours.

14 SOLAR ENERGY↗
DOE OSTI2022

ML4Geo: Machine Learning based Well Design to Enhance Unconventional Energy Production

This project aimed at using artificial intelligence and machine learning methods to improve oil and gas operations. On the machine learning front, this focused on the development of differentiable programming methods that are relevant in this application area, such as incorporating physical simulations into machine learning workflows. On the oil and gas front, the focus was on optimizing well performance.

02 PETROLEUM↗
DOE OSTI2021

DOE Fffice of Nuclear Energy cybersecurity research, development and demonstration program plan

This document describes the Cybersecurity Research Development and Demonstration (RD&D) Program, established by the Department of Energy Office of Nuclear Energy (NE) to provide sciencebased methods and technologies necessary for cost-effective, cyber-secure digital instrumentation, control and communication in collaboration with nuclear energy stakeholders. It provides an overview of program goals, objectives, linkages to organizational strategies, management structure, and stakeholder and cross-program interfaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Secure System Composition and Type Checking using Cryptographic Proofs [Slides]

By using zkSNARKs to prove that values have specific dependent types, it is possible to provably assure compatibility and correctness without revealing sensitive information and extend our trusted computing base well beyond our own system. The approach we developed expands the scope of what non-interactive zero-knowledge proofs can capture to include properties about both the execution and correctness of programs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Correct Compilation of Concurrent C Code

The CompCert compiler represents a landmark effort in program verification as both a piece of verified software and as a compiler for verified C programs. A key shortcoming of CompCert however is that it does not support multithreaded programs. Prior work to add threads to CompCert has either required major rewrites of parts of the proof or only works for well synchronized programs. The problem is that CompCert’s backward simulation derives from a forward simulation via the determinism of the semantics of intermediate representation languages. This makes the proofs in CompCert easier but also makes them incompatible with standard models of multithreading which are non-deterministic. Here we propose an alternate formulation of CompCert’s proof structure that parameterizes the existing single threaded semantics with nondeterministic behavior generated at the multithreading level. While this is an old trick where program equivalence is concerned, performing it in the context of CompCert is quite subtle. Our approach allows for expressive concurrent semantics and does not require major proof rewrites but still results in a global backward simulation for multithreaded programs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Hybridized Discontinuous Galerkin Methods for Computational Fluid Dynamics

Hybridizable Discontinuous Galerkin (HDG) methods hold promise for any applications with significant advection character, including thermal hydraulics in light water reactors and advanced reactor concepts and fluid models of plasmas in magnetic confinement fusion. Its features include natural upwinding, local element conservation, and extensibility to arbitrarily high order accuracy. In the last fiscal year we have implemented HDG in the Multiphysics Object-Oriented Simulation Environment (MOOSE). We developed a first-of-its-kind automatic static condensation system in MOOSE’s underlying finite element library libMesh which can condense out arbitrarily many internal variables. Finally, we developed the first preconditioner for HDG discretizations of the Navier-Stokes equations which shows robust performance across a wide range of problem sizes and Reynolds numbers. This preconditioner yields solution times that are equivalent to the fastest developed for industry standard finite volume methods. Moreover, the arbitrarily high-order nature of HDG makes it a prime candidate for acceleration via graphical processing units (GPUs). We believe these developments will hold significant importance for future DOE Nuclear Energy (NE) and Fusion Energy Science (FES) programs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

P SI4 1.4: Open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

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

Disjunctive linear separation conditions and mixed-integer formulations for aircraft conflict resolution

In this paper, we address the aircraft conflict resolution problem in air traffic control. We introduce new mixed-integer programming formulations for aircraft conflict resolution with speed, heading and altitude control which are based on disjunctive linear separation conditions. We first examine the two-dimensional aircraft conflict resolution problem with speed and heading control represented as continuous decision variables. We show that the proposed disjunctive linear separation conditions are equivalent to the classical nonlinear conditions for aircraft separation. Further, we characterise conflict-free trajectories based on aircraft velocity bounds and propose a simple pre-processing algorithm to identify aircraft pairs which are either always conflict-free, or which cannot be separated using speed and heading control only. We then incorporate altitude control and propose a lexicographic optimisation formulation that aims to minimise the number of flight level changes before resolving outstanding conflicts via two-dimensional velocity control. The proposed mixed-integer programming formulations are nonconvex, and we propose convex relaxations, decomposition methods and constraint generation algorithms to solve the two-dimensional and lexicographic optimisation formulations to guaranteed optimality. Numerical experiments on four types of conflict resolution benchmarking instances are conducted to test the performance of the proposed mixed-integer formulations. Further, the proposed method is compared against two benchmarks based on state-of-the-art approaches for the aircraft conflict resolution problem. Our numerical results show that the proposed method largely outperforms both benchmarks in terms of runtime and is able to solve significantly more instances to global optimality.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Implementing a unified solver for nonlinearly constrained optimization

SQP and interior-point methods (also referred to as Lagrange-Newton methods) typically share key algorithmic components, such as strategies for computing descent directions and mechanisms that promote global convergence. Building on this insight, we introduce a unifying framework with eight building blocks that abstracts the workflows of Lagrange-Newton methods. We then present Uno, a modular C++ solver that implements our unifying framework and allows the automatic combination of a wide range of strategies with no programming effort from the user. Uno is meant to (1) organize mathematical optimization strategies into a coherent hierarchy; (2) offer a wide range of efficient and robust methods that can be compared for a given instance; (3) enable researchers to experiment with novel optimization strategies; and (4) reduce the cost of development and maintenance of multiple optimization solvers. Uno’s software design allows user to compose new customized solvers for emerging optimization areas such as robust optimization or optimization problems with complementarity constraints, while building on reliable nonlinear optimization techniques. We demonstrate that Uno is highly competitive against state-of-the-art solvers filterSQP, IPOPT, SNOPT, MINOS, LANCELOT, LOQO, and CONOPT on a subset of 429 small problems from the CUTE collection. Uno is available as open-source software under the MIT license at https://github.com/cvanaret/Uno and via its C, Julia, Python, Fortran, and AMPL interfaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

XtalCAMP: a comprehensive program for the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data

XtalCAMP is a software package based on the MATLAB platform, which is suitable for, but not limited to, the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data. The main objective of the software is to provide complementary functionalities to the Laue indexing software packages used at several synchrotron beamlines. Here, the graphical user interfaces allow the easy analysis of characteristic microstructure features, including real-time intensity mapping for a quick examination of phase, grain and defect distribution, 2D color-coded mapping of microstructural properties from the output of other Laue indexing software, crystal orientation visualization, grain boundary characterization based on orientation/misorientation calculation, principal strain/stress analysis, and strain ellipsoid representation, as well as a series of additional toolkits. As an example, XtalCAMP is applied to the microstructural investigation of a solution-heat-treated Ni-based superalloy manufactured using a laser 3D-printing technique, and a deformed natural quartzite from Val Bregaglia in the Central Alps.

36 MATERIALS SCIENCE↗
DOE OSTI2021

RAVEN Theory Manual

RAVEN is a software framework able to perform parametric and stochastic analysis based on the response of complex system codes. The initial development was aimed at providing dynamic risk analysis capabilities to the thermohydraulic code RELAP-7, currently under development at Idaho National Laboratory (INL). Although the initial goal has been fully accomplished, RAVEN is now a multi-purpose stochastic and uncertainty quantification platform, capable of communicating with any system code. In fact, the provided Application Programming Interfaces (APIs) allow RAVEN to interact with any code as long as all the parameters that need to be perturbed are accessible by input files or via python interfaces. RAVEN is capable of investigating system response and explore input space using various sampling schemes such as Monte Carlo, grid, or Latin hypercube. However, RAVEN strength lies in its system feature discovery capabilities such as: constructing limit surfaces, separating regions of the input space leading to system failure, and using dynamic supervised learning techniques. The development of RAVEN started in 2012 when, within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the need to provide a modern risk evaluation framework arose. RAVEN’s principal assignment is to provide the necessary software and algorithms in order to employ the concepts developed by the Risk Informed Safety Margin Characterization (RISMC) program. RISMC is one of the pathways defined within the Light Water Reactor Sustainability (LWRS) program. In the RISMC approach, the goal is not just to identify the frequency of an event potentially leading to a system failure, but the proximity (or lack thereof) to key safety-related events. Hence, the approach is interested in identifying and increasing the safety margins related to those events. A safety margin is a numerical value quantifying the probability that a safety metric (e.g. peak pressure in a pipe) is exceeded under certain conditions. Most of the capabilities, implemented having RELAP-7 as a principal focus, are easily deployable to other system codes. For this reason, several side activates have been employed (e.g. RELAP5-3D, any MOOSE-based App, etc.) or are currently ongoing for coupling RAVEN with several different software. The aim of this document is to provide a set of commented examples that can help the user to become familiar with the RAVEN code usage.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Parallel interior-point solver for block-structured nonlinear programs on SIMD/GPU architectures

Here, we investigate how to port the standard interior-point method to new exascale architectures for block-structured nonlinear programs with state equations. Computationally, we decompose the interior-point algorithm into two successive operations: the evaluation of the derivatives and the solution of the associated Karush-Kuhn-Tucker (KKT) linear system. Our method accelerates both operations using two levels of parallelism. First, we distribute the computations on multiple processes using coarse parallelism. Second, each process uses SIMD/GPU accelerators locally to accelerate the operations using fine-grained parallelism. The KKT system is reduced by eliminating the inequalities and the state variables from the corresponding equations. We demonstrate our method's capability on the supercomputer Polaris, a testbed for the future exascale Aurora system. Each node is equipped with four GPUs, a setup amenable to our two-level approach. Our experiments on the stochastic optimal power flow problem show that the reduction method is 50x faster than the sparse linear solver HSL MA57 running in serial on the CPU, and 6x faster than Pardiso running in parallel on CPU on the same number of processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Volatile organic compound emissions from 4D printing: Effects of material composition and external stimulus

4D printing of stimuli-responsive materials extends 3D printing by enabling the fabricated structures to transform their shapes and properties over time in response to external stimuli. Numerous research efforts have been dedicated to developing new smart materials, enhancing material printability, and ensuring time-evolving properties. Meanwhile, the use of smart materials and external stimuli in 4D printing has introduced the possibility of air emissions that can potentially deteriorate the indoor air quality at the workplace and pose continuous health hazards to users during the production and use phases. These potential air emissions caused by 4D printing have not yet been assessed in current literature, leading to unknown occupational hazards and human health effects. This study focuses on stereolithography-based 4D printing with constrained thermo-mechanics and builds an emission model to quantify the volatile organic compound emissions from printing, shape programming, and shape recovery stages. The established model mathematically links the emission characteristics with material compositional design and stimuli-response mechanisms. Additionally, shape fixity and recovery abilities are considered to analyze the trade-off between the air emissions and stimuli-response performance of 4D printed parts. Case study results suggest that the methacrylate-based thermo-responsive material with higher glass transition temperature leads to higher air emissions, surpassing the permissible exposure level in the indoor environment. By altering the thermo-temporal conditions, a 61.29% reduction in emission yield can be achieved while ensuring a satisfactory shape memory performance.

36 MATERIALS SCIENCE↗