Search NASA⌕ Search

SEARCH · Search NASA

Results for “computational frameworks”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Computational Framework to design 3D stiffness gradient acoustic metamaterials for impedance matching

Acoustic waves play a crucial role in various applications, including medical imaging, non-destructive testing, and sonar systems. One of the significant challenges in these applications is impedance matching, which is essential for minimizing reflections and maximizing the transfer of acoustic energy between different media. Acoustic metamaterials offer a promising solution to this challenge. In addition to impedance control, gradient stiffness can enhance structural efficiency and enable spatial control of wave propagation, making it a valuable feature in acoustic metamaterial design. In this pa- per, we present our developed computational method to design 3D stiffness gradient acoustic metamaterials for impedance matching. The key steps in our approach include generating initial designs using a periodic covariance function to provide unit cells that are both periodic on the boundaries and randomly formed inside the unit cell. Furthermore, we integrated manufacturing constraints into the design process, ensuring that the structures are interconnected for fabrication. We propose two computational optimization algorithms: GenUnit, based on a non-dominated sorting genetic algorithm (NSGA-II), and MLMatch, which leverages differentiable machine learning. The two approaches are not separate contributions but complementary com- ponents of a unified framework. GenUnit requires no training data and directly interfaces with physics-based simulations, making it highly accurate but slower for large-scale exploration. In contrast, MLMatch is data-hungry during training but, once trained, enables near-instantaneous inference and broad design-space coverage. Together, they form a hybrid strategy: ML- Match rapidly explores the global design space, and GenUnit provides local refinement with high-fidelity accuracy. This balance between training cost, inference time, and precision is the motivation for including both methods in the same study. We applied this dual-algorithm framework to generate two metallic-based metamaterial designs that match the acoustic impedance of water while exhibiting a controlled gradient in stiffness (from stiff to soft). The stiffness gradient is particularly advantageous in applications where one side of the structure must interface with soft or sensitive surfaces, such as human tissue or delicate components. Here, this work paves the way for improved materials in various acoustic applications, particularly in ultrasound devices, by providing better impedance.

Metamaterial↗
NASA NTRS2024

A Computational Framework for Making Early Design Decisions in Deep Space Habitats

The dynamics of systems of systems often involve complex interactions among the individual systems, making the implications of design choices challenging to predict. Design features in such systems may trigger unexpected behaviors or result in large variations in safety, performance or resilience. To provide a means of simulating such systems for aiding in these decisions, we have developed a prototype tool, the control-oriented dynamic computational modeling tool (CDCM). The CDCM provides rapid simulation capabilities to perform trade studies in systems of systems. The general class of systems of systems that we aim to examine involve multiple hazards, damage, cascading consequences, repair and recovery. We especially focus on systems-of-systems that incorporate a health management system (HMS) that can monitor the state of the habitat and make decisions about actions to take. In this paper we describe the features of the CDCM, the architecture we devised for simulation of systems-of-systems, the unique functionalities of this tool, and we provide a demonstration of the capabilities by performing two illustrative examples. We articulate the use of this tool for making early design decisions and demonstrate its use for trade studies that consider a model of a deep space habitat. We also share some experiences and lessons that may be useful for others seeking to address similar problems.

Amir Behjat↗
DOE OSTI2025

A high-order computational framework for particle-resolved simulations of disperse multiphase flows

This work presents a high-order numerical approach for particle-resolved simulations of disperse multiphase flows, where the Navier-Stokes equations for fluid flow are solved using a high-order spectral element method in the Eulerian framework, and the particle phase is directly simulated with a discrete element method. The coupling between particles and fluids is explicitly handled using an adapted direct-forcing immersed boundary method. Unlike the conventional schemes, a high-order barycentric Lagrange interpolation method and a Gaussian projection kernel are used to ensure accurate momentum exchange between local boundary points and surrounding fluid nodes in the framework of high-order fluid solver. Benchmark tests of increasing complexity are conducted to demonstrate the accuracy and efficiency of our method. Here, it is found that our approach exhibits an excellent convergence performance, as the fluid element/grid is refined and the number of boundary points increases. Compared to conventional low-order methods, the proposed high-order framework enables the use of substantially larger fluid elements while maintaining high accuracy in modeling fluid-particle interactions, owing to the enhanced resolution of high-order basis functions. Moreover, since the primary unknowns are stored at element or grid nodes, the high-order approach offers improved efficiency in both CPU memory usage and total computational cost.

42 ENGINEERING↗
DOE OSTI2013

A logical progression of steps for implementation and testing of the 7-equation, two-phase model into a computational framework

A seven-step progression is given for the implementation of the seven-equation model, employed in the new RELAP-7 thermal hydraulics system analysis code, within the MOOSE-compatible framework. The model is well-posed and treats both phases as compressible flow in a one-dimensional, variable cross-sectional area duct/pipe/component. Some appropriate tests are also outlined to benchmark the model/implementation for each step of the progression. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A computational framework for ptychographic reconstructions

Ptychography is now a well-established X-ray microscopy tool for synchrotron end-stations equipped with a scanning stage and a pixelated detector. Ptychographic phasing algorithms use information from coherent diffraction to deliver quantitative images of the specimen at a resolution higher than the scanning resolution. These algorithms have traditionally been implemented in software on a per-instrument basis in various degrees of user-friendliness and sophistication. Here, we present Ptypy, a ptychography software written with the intention to serve as a framework across the diverse sets of available instruments and usage cases. A distinctive feature of the software is its formalism, which provides a convenient abstraction of the physical model, thus allowing for concise algorithmic implementations and portability across set-up geometries. We give an overview of the supported usage cases, explain the abstraction layer and design principles, and provide a step-by-step guide describing how an algorithm may be realized in a concise and readable manner. The software capabilities are illustrated with reconstructions from visible light and X-ray data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

High Throughput Computational Framework of Materials Properties for Extreme Environments

This project aims to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach is to develop and integrate high throughput first-principles calculations in combination with machine learning (ML) methods, perform high throughput CALPHAD (calculations of phase diagrams) modeling, and carry out finite element method (FEM) simulations. Relevant to high temperature service in fossil power system, nickel-based superalloys such as Inconel 740 and Haynes 282 as well as the associated (Ni-Cr-Co)-Al-C-Fe-Mn-Mo-Nb-Si-Ti system, were investigated. The present framework was built on the concept of phase-based property data, in which properties of individual phases are modeled as a function of internal and external independent variables. This project established an open-source infrastructure with the following capabilities: (1) High throughput implementation of first-principles calculations at finite temperatures and variable compositions using both accurate phonon calculations and the efficient Debye model for thermodynamic properties, elastic constants, diffusion coefficients, vacancy formation, stacking and twin faults, and dislocation mobility; i.e., using the developed code DFTTK; (2) Machine learning capabilities to predict the above properties so that the number of first-principles calculations can be significantly reduced; e.g., using the developed code SIPFENN; (3) High throughput CALPHAD modeling of the above properties as a function of temperature and composition using our unique capability based on ESPEI and PyCalphad; (4) New capabilities to predict the stress-strain behavior of individual phases; and (5) New models for tensile strength prediction in common FEM software with the crystal plasticity finite element simulations (CPFEM).

, Ni-based superalloys↗
DOE OSTI2022

Spacer2PAM: A computational framework to guide experimental determination of functional CRISPR-Cas system PAM sequences

Abstract RNA-guided nucleases from CRISPR-Cas systems expand opportunities for precise, targeted genome modification. Endogenous CRISPR-Cas systems in many prokaryotes are attractive to circumvent expression, functionality, and unintended activity hurdles posed by heterologous CRISPR-Cas effectors. However, each CRISPR-Cas system recognizes a unique set of protospacer adjacent motifs (PAMs), which requires identification by extensive screening of randomized DNA libraries. This challenge hinders development of endogenous CRISPR-Cas systems, especially those based on multi-protein effectors and in organisms that are slow-growing or have transformation idiosyncrasies. To address this challenge, we present Spacer2PAM, an easy-to-use, easy-to-interpret R package built to predict and guide experimental determination of functional PAM sequences for any CRISPR-Cas system given its corresponding CRISPR array as input. Spacer2PAM can be used in a ‘Quick’ method to generate a single PAM prediction or in a ‘Comprehensive’ method to inform targeted PAM libraries small enough to screen in difficult to transform organisms. We demonstrate Spacer2PAM by predicting PAM sequences for industrially relevant organisms and experimentally identifying seven PAM sequences that mediate interference from the Spacer2PAM-informed PAM library for the type I-B CRISPR-Cas system from Clostridium autoethanogenum. We anticipate that Spacer2PAM will facilitate the use of endogenous CRISPR-Cas systems for industrial biotechnology and synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Towards an integrated experimental and computational framework for large-scale metal additive manufacturing

In this work using the Metal Big Area Additive Manufacturing (MBAAM) system, a thin steel wall was manufactured from a low carbon steel wire. The wall was then characterized comprehensively by high-throughput high-energy X-ray diffraction (HEXRD), electron backscatter diffraction (EBSD), and in-situ HEXRD tensile tests. With the predicted temperature histories from the finite element-based additive manufacturing process simulations, the correlations between processing parameters, microstructure, and properties were established. The correlation between the final microstructure with the predicted temperature history is well explained with the material's continuous cooling transformation (CCT) diagram calculated based on the composition of the low carbon steel wire. The final microstructure is dependent on the cooling rate during austenite to ferrite/bainite transformation during initial cooling and the subsequent reheating cycles. Fast cooling rate resulted in small ferrite grain size and fine bainite structure at the location closest to the base plate. Slower cooling rate at the side wall location and repeated reheating cycles to the ferrite-pearlite regions resulted in all allotriomorphic (equiaxed) ferrite with medium grain size with small amount of pearlite. With no reheating cycles, the top location has the slowest cooling rate and a large grained allotriomorphic ferrite and bainitic structures. The measured mechanical strength is then related to the microstructural feature size (grain or lath size) observed in those locations. Thus, a good correlation is found between the mechanical properties, microstructure features and the temperature history at various locations of the printed wall.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Calibration of linear contact stiffnesses in discrete element models using a hybrid analytical-computational framework

Efficient selections of particle-scale contact parameters in discrete element modelling remain an open question. The purpose of this study is to provide a hybrid calibration framework to estimate linear contact stiffnesses (normal and tangential) for both two-dimensional and three-dimensional simulations. Analytical formulas linking macroscopic parameters (Young's modulus, Poisson's ratio) to mesoscopic particle parameters for granular systems are derived based on statistically isotropic packings under small-strain isotropic stress conditions. By taking the derived analytical solutions as initial approximations, the gradient descent algorithm automatically obtains a reliable numerical estimation. The introduced framework is validated with several numerical cases including randomly distributed monodisperse and polydisperse packings. The results show that this hybrid method practically reduces the time for artificial trials and errors to obtain reasonable stiffness parameters. The proposed framework can also be extended to other parameter calibration problems in DEM.

Calibration method↗