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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Solutal-buoyancy-driven intertwining and rotation of patterned elastic sheets

Abstract The intertwining of strands into 3D spirals is ubiquitous in biology, enabling functions from information storage to maintenance of cell structure and directed locomotion. In synthetic systems, entwined fibers can provide superior mechanical properties and act as artificial muscle or structural reinforcements. Unlike structures in nature, the entwinement of synthetic materials typically requires application of an external stimulus, such as mechanical actuation, light, or a magnetic field. Herein, we use computational modeling to design microscale sheets that mimic biology by transducing chemical energy into mechanical action, and thereby self-organize and interlink into 3D spirals, which spontaneously rotate. These flexible sheets are immersed in a fluid-filled microchamber that encompasses an immobilized patch of catalysts on the bottom wall. The sheets themselves can be passive or active (coated with catalyst). Catalytic reactions in the solution generate products that occupy different volumes than the reactants. The resulting density variations exert a force on the fluid (solutal buoyancy force) that causes motion, which in turn drives the interlinking and collective swirling of the sheets. The individual sheets do not rotate; rotation only occurs when the sheets are interlinked. This level of autonomous, coordinated 3D structural organization, intertwining, and rotation is unexpected in synthetic materials systems operating without external controls. Using physical arguments, we identify dimensionless ratios that are useful in scaling these ideas to other systems. These findings are valuable for creating materials that act as “machines”, and directing soft matter to undergo self-sustained, multistep assembly that is governed by intrinsic chemical reactions.

Manna, Raj Kumar (ORCID:0000000322729487)↗
DOE OSTI2021

Transmitted wave measurements in cold sprayed materials under dynamic compression

Spray-formed materials have complex microstructures which pose challenges for microscale and mesoscale modeling. To constrain these models, experimental measurements of wave profiles when subjecting the material to dynamic compression are necessary. The use of a gas gun to launch a shock into a material is a traditional method to understand wave propagation and provide information of time-dependent stress variations due to complex microstructures. This data contains information on wave reverberations within a material and provides a boundary condition for simulation. Here we present measurements of the wavespeed and wave profile at the rear surface of tantalum, niobium, and a tantalum/niobium blend subjected to plate impact. Measurements of the Hugoniot elastic limit are compared to previous work and wavespeeds are compared to longitudinal sound velocity measurements to examine wave damping due to the porous microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effectiveness of street trees in reducing air temperature and outdoor heat exposure in Las Vegas

Urban greening and especially tree planting strategies are being widely planned and implemented to mitigate urban overheating and thermal stress in many urban areas. However, the effectiveness of these strategies depends on multiple factors, including urban morphology, environmental conditions, and tree characteristics. This study investigates the effects of street tree planting strategies on air temperature and outdoor heat exposure in Las Vegas by combining an urbanized mesoscale climate model coupled to a multi-layer street tree model (Weather Research and Forecasting-BEP-Tree; Δ x = 900 m) with a microscale pedestrian heat exposure model (Temperatures of Urban Facets for Pedestrian; Δ x = 1 m). A series of simulations are conducted for July and August 2022. Large city-wide increases of a drought tolerant tree species cool air temperature mainly during the nighttime (up to 1.5 °C), with daytime effects being limited due to leaves shedding sensible instead of latent heat as stomata close in response to high vapor pressure deficits. Increased evaporative cooling is achieved with a different tree species (double at night, and reaching 0.4 °C during the day), but water requirements increase threefold. Despite their relatively small effect on air temperature during the day, trees provide significant shade by intercepting solar radiation, reducing mean radiant temperature (up to 16 °C) and enhancing outdoor thermal comfort, a major benefit of street trees in hot arid climates. The nighttime cooling of trees and the daytime reduction of radiant loading show potential to reduce the heat-related health impacts. Our results highlight the need to evaluate the effects of street trees on a case-by-case basis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Graphics Processing Unit (GPU) Approach to Large Eddy Simulation (LES) for Transport and Contaminant Dispersion

Recent advances in the development of large eddy simulation (LES) atmospheric models with corresponding atmospheric transport and dispersion (AT&D) modeling capabilities have made it possible to simulate short, time-averaged, single realizations of pollutant dispersion at the spatial and temporal resolution necessary for common atmospheric dispersion needs, such as designing air sampling networks, assessing pollutant sensor system performance, and characterizing the impact of airborne materials on human health. The high computational burden required to form an ensemble of single-realization dispersion solutions using an LES and coupled AT&D model has, until recently, limited its use to a few proof-of-concept studies. An example of an LES model that can meet the temporal and spatial resolution and computational requirements of these applications is the joint outdoor-indoor urban large eddy simulation (JOULES). A key enabling element within JOULES is the computationally efficient graphics processing unit (GPU)-based LES, which is on the order of 150 times faster than if the LES contaminant dispersion simulations were executed on a central processing unit (CPU) computing platform. JOULES is capable of resolving the turbulence components at a suitable scale for both open terrain and urban landscapes, e.g., owing to varying environmental conditions and a diverse building topology. In this paper, we describe the JOULES modeling system, prior efforts to validate the accuracy of its meteorological simulations, and current results from an evaluation that uses ensembles of dispersion solutions for unstable, neutral, and stable static stability conditions in an open terrain environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Resolving Mesoscale Convective Systems: Grid Spacing Sensitivity in the Tropics and Midlatitudes

Abstract Mesoscale convective systems (MCSs) are a critical global water cycle component and drive extreme precipitation events in tropical and midlatitude regions. However, simulating deep convection remains challenging for modern numerical weather and climate models due to the complex interactions of processes from microscales to synoptic scales. Recent models with kilometer‐scale horizontal grid spacings offer notable improvements in simulating deep convection compared to coarser‐resolution models. Still, deficiencies in representing key physical processes, such as entrainment, lead to systematic biases. Additionally, evaluating model outputs using process‐oriented observational data remain difficult. This study presents an ensemble of MCS simulations with spanning the deep convective gray zone ( from 12 km to 125 m) in the Southern Great Plains of the U.S. and the Amazon Basin. Comparing these simulations with Atmospheric Radiation Measurement (ARM) wind profiler observations, we find greater sensitivity in the Amazon Basin compared to the Great Plains. Convective drafts converge structurally at sub‐kilometer scales, but some deficiencies remain. In both regions, simulated up and downdrafts are too deep and extreme downdrafts are not strong enough. Furthermore, Amazonian updrafts are too strong. Overall, we observe higher sensitivity in the tropics, including an artificial buildup in vertical kinetic energy at scales of , suggesting a need for 250 m in this region. Nevertheless, bulk convergence—agreement of storm‐average statistics—is achievable with kilometer‐scale simulations within a 10% error margin with 1 km providing a good balance between accuracy and computational cost.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A multiscale phase field fracture approach based on the non-affine microsphere model for rubber-like materials

Rubber-like materials have a broad scope of applications due to their unique properties like high stretchability and increased toughness. Hence, computational models for simulating their fracture behavior are paramount for designing them against failures. In this study, the phase field fracture approach is integrated with a multiscale polymer model for predicting the fracture behavior in elastomers. At the microscale, damaged polymer chains are modeled to be made up of a number of elastic chain segments pinned together. Using the phase field approach, the damage in the chains is represented using a continuous variable. Both the bond stretch internal energy and the entropic free energy of the chain are assumed to drive the damage, and the advantages of this assumption are expounded. A framework for utilizing the non-affine microsphere model for damaged systems is proposed here by considering the minimization of a hypothetical undamaged free energy, ultimately connecting the chain stretch to the macroscale deformation gradient. At the macroscale, a thermodynamically consistent formulation is derived in which the total dissipation is assumed to be mainly due to the rupture of molecular bonds. Using a monolithic scheme, the proposed model is numerically implemented and the resulting three-dimensional simulation predictions are compared with existing experimental data. The capability of the model to qualitatively predict the propagation of complex crack paths and quantitatively estimate the overall fracture behavior is verified. Additionally, the effect of the length scale parameter on the predicted fracture behavior is studied for an inhomogeneous system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

ERF: Energy Research and Forecasting

The Energy Research and Forecasting (ERF) code is a new model that simulates the mesoscale and microscale dynamics of the atmosphere using the latest high-performance computing architectures. It employs hierarchical parallelism using an MPI+X model, where X may be OpenMP on multicore CPU-only systems, or CUDA, HIP, or SYCL on GPU-accelerated systems. ERF is built on AMReX (Zhang et al., 2019, 2021), a block-structured adaptive mesh refinement (AMR) software framework that provides the underlying performance-portable software infrastructure for block-structured mesh operations. The "energy" aspect of ERF indicates that the software has been developed with renewable energy applications in mind. In addition to being a numerical weather prediction model, ERF is designed to provide a flexible computational framework for the exploration and investigation of different physics parameterizations and numerical strategies, and to characterize the flow field that impacts the ability of wind turbines to extract wind energy. The ERF development is part of a broader effort led by the US Department of Energy's Wind Energy Technologies Office.

17 WIND ENERGY↗
DOE OSTI2023

MLMOD: Machine Learning Methods for Data-Driven Modeling in LAMMPS

MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for learning representations for system behaviors from experimental data and high fidelity simulations. The package facilitates learning and using data-driven models for (i) dynamics of the system at larger spatial-temporal scales (ii) interactions between system components, (iii) features yielding coarser degrees of freedom, and (iv) features for new quantities of interest characterizing system behaviors. MLMOD provides hooks in LAMMPS for (i) modeling dynamics and time-step integration, (ii) modeling interactions, and (iii) computing quantities of interest characterizing system states. The package allows for use of machine learning methods with general model classes including Neural Networks, Gaussian Process Regression, Kernel Models, and other approaches. Here we discuss our prototype C++/Python package, aims, and example usage. For related papers, examples, updates, and additional information see https://github.com/atzberg/mlmod and http://atzberger.org/.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The weakly nonlinear response and nonaffine interpretation of the Johnson–Segalman/Gordon–Schowalter model

We derive new analytical solutions for the non-affine Johnson-Segalman/Gordon-Schowalter (JS/GS) constitutive equation with a general relaxation kernel in medium-amplitude oscillatory shear (MAOS) deformation. The results show time-strain separable (TSS) nonlinearity, therefore providing new physically-meaningful interpretation to the heuristic TSS nonlinear parameter in MAOS. The upper-convected, lower-convected, and corotational Maxwell models are all subsets of the results presented here. The model assumes that the microscale elements causing stress in the material slip compared to the continuum deformation. We introduce a visualization of the non-affine deformation field that acts on stress-generating elements to reinforce the hysical interpretation of the JS/GS class of models. Lastly, a case study is presented where previously published results, from fitting TSS models to MAOS data, can be re-interpreted based on the concept of non-affine motion of the JS/GS framework.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale

Portland cement is the most produced material in the world. The hydration process of cement consists of a group of complex chemical reactions. In order to investigate the mechanism of cement hydration, it is vital to study the hydration of each phase separately. An integrated model is proposed in this paper to simulate the dissolution of alite under different hydrodynamic conditions at microscale, coupling Kinetic Monte Carlo model (KMC), Lattice Boltzmann method (LBM) and diffusion boundary layer (DBL). The dissolution of alite is initialised with KMC. Two Multiple-relaxation-time (MRT) LB models are used to simulate the fluid flow and transport of ions, respectively. For solid-liquid interface, DBL is adapted to calculate the concentration gradient and dissolution flux. The model is validated with experiment from literature. The simulation results show good agreements with the results published in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Numerical modeling of plasma assisted deflagration to detonation transition in a microscale channel

Here, this work numerically studies the plasma assisted deflagration to detonation transition (DDT) of H 2 /O 2 mixtures in a microscale channel with detailed chemistry and transport. The results show that the DDT onset time is non-monotonically dependent on the discharge pulse number. The DDT is accelerated with small pulse numbers, whereas retarded with large ones. Two different DDT regimes, respectively at a small and large plasma discharge number, via acoustic choking of the burned gas and plasma-enhanced reactivity gradient without acoustic choking, are observed. Without plasma discharge, pronounced pressure and temperature gradients in front of the flame are generated by acoustic compression after the choking of the burned gas, triggering DDT via autoignition. With small plasma pulse numbers, the plasma-generated species enhance the ignition kinetics and lead to an increased reactivity in the boundary layer. After the choking of the burned gas, the plasma-enhanced reactivity advances the sequence of autoignition near the wall, strengthens ignition-shock wave coupling, and accelerates DDT. However, with a large discharge pulse number, a direct autoignition initiating DDT can occur without the acoustic choking of the burned gas due to the strongly accelerated reactivity and elevated temperature. In this case, DDT onset is retarded because the elevated temperature increases sonic velocity and the increased reactivity accelerates fuel oxidation in front of the flame, decelerating the formation of a leading shock and subsequent pressure buildup ahead of the flame. The present modeling reveals that no matter with or without plasma discharge, DDT is initiated by autoignition in thermal, pressure, and reactivity gradient fields via the Zel'dovich gradient mechanism. The acoustic choking of the burned gas may not be the necessary condition of DDT with strong plasma-enhanced reactivity gradient. This work provides an answer to the experimentally observed non-monotonic DDT onset time by plasma, which provides guidance to control DDT in advanced detonation engines and fire safety of hydrogen-fueled catalytic reactors in microchannels by non-equilibrium plasma discharge.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Mesoscale to Microscale Simulations over Complex Terrain with the Immersed Boundary Method in the Weather Research and Forecasting Model

Improvements to the Weather Research and Forecasting (WRF) Model are made to enable multiscale simulations over highly complex terrain with dynamically downscaled boundary conditions from the mesoscale to the microscale. Over steep terrain, the WRF Model develops numerical errors that are due to grid deformation of the terrain-following coordinates. An alternative coordinate system, the immersed boundary method (IBM), has been implemented into WRF, allowing for simulations over highly complex terrain; however, the new coordinate system precluded nesting within mesoscale simulations using WRF’s native terrain-following coordinates. Here, the immersed boundary method and WRF’s grid-nesting framework are modified to seamlessly work together. This improved framework for the first time allows for large-eddy simulation over complex (urban) terrain with IBM to be nested within a typical mesoscale WRF simulation. Simulations of the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma, are performed using a multiscale five-domain nested configuration, spanning horizontal grid resolutions from 6 km to 2 m. These are compared with microscale-only simulations with idealized lateral boundary conditions and with observations of wind speed/direction and SF 6 concentrations from a controlled release from intensive observation period 3. The multiscale simulation, which is configured independent of local observations, shows similar model skill predicting wind speed/direction and improved skill predicting SF 6 concentrations when compared with the idealized simulations, which require use of observations to set mean flow conditions. Use of this improved multiscale framework shows promise for enabling large-eddy simulation over highly complex terrain with dynamically downscaled boundary conditions from mesoscale models.

42 ENGINEERING↗
DOE OSTI2021

AFRL Additive Manufacturing Modeling Series: Challenge 4, In Situ Mechanical Test of an IN625 Sample with Concurrent High-Energy Diffraction Microscopy Characterization

In this work, we describe 3D characterization of an additively manufactured Inconel 625 nickel-base superalloy specimen conducted during a uniaxial tension test using a suite of nondestructive x-ray techniques. High-energy diffraction microscopy in both near- and far-field modalities are employed in situ to track evolution of the material orientation and stress–strain fields at six points during the mechanical test, and these data streams are registered with micro-computed tomography reconstructions which probe the material density. This data volume was matched to a multi-modal serial sectioning characterization of the specimen taken after loading, described in this article’s companion. Twenty-eight grains which were monitored throughout the experiment were selected to form the basis for AFRL AM Modeling Series Challenge 4, Microscale Structure-to-Properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Insight into industrial hemp ( Cannabis sativa L.) root exudation composition in a simulated soil environment: a rhizosphere-on-a-chip study

Microfluidic technologies provide a reduced complexity and soil-free environment to study plant-soil interactions at the microscale. Traditionally used for model plants such as Arabidopsis thaliana, this study represents the first application of a rhizosphere-on-a-chip (RhizoChip) to investigate root exudation in industrial hemp (Cannabis sativa L.), an agronomic crop with growing economic importance. By incorporating soil-like minerals (kaolinite, potassium feldspar, and biotite), the RhizoChip addresses limitations of previous research. Hemp seedlings grown in mineral-containing chips exhibited significant root growth, emphasizing the critical role of minerals in root development. Using untargeted metabolomics, 170 compounds were identified, including organic acids, amino acids, and secondary metabolites, with distinct profiles across conditions. Metabolic pathway analysis revealed activity in amino acid metabolism, the citric acid cycle, and secondary metabolite biosynthesis. In conclusion, this study highlights the RhizoChip's potential for long-term studies of root exudates in non-model crops and offers insights into rhizosphere processes with implications for sustainable agriculture.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Radiobiology, Omics and Microdosimetry of Systemic and Targeted Radiotherapeutics Workshop

The Radiobiology, Omics and Microdosimetry of Systemic and Targeted Radiotherapeutics Workshop fostered engagement across disciplines on critical topics that impact the development of targeted radionuclide therapies, bringing together scientific and medical professionals actively involved in radiotherapeutic design, optimization testing, patient treatment, and clinical trials along with basic science researchers, whose novel techniques have the potential to further our understanding of targeted radionuclide therapy. Discussion of the applications of radiotherapeutics to pediatric and adult, brain, prostate and blood cancers, and metastatic disease allowed scientific research to be presented in the context of real-world medical applications and provided an important backdrop to the basic research performed in computers, laboratories, and animal facilities. The workshop format, presentations, and panel discussions were designed to consider a holistic approach to the development of systemic and targeted radiotherapies, integrating radiobiology and microdosimetry, biological assessments on the microscale, and physiologically relevant models of tumor and tissue microenvironments. Important needs highlighted in the workshop include better models to assess the biological effects of radionuclide therapy, novel strategies to target radiotherapeutics to disease sites with high specificity, and new dosimetry techniques that address the importance of tumor microenvironments.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

AWAKEN Wind Plant Simulation Comparison

A series of numerical simulations of wind farms, using different model fidelities and for different atmospheric stability conditions, were performed as a part of the American WAKE ExperimeNt. The simulations included using FLORIS wake models, a number of microscale AMR-Wind and Nalu-Wind runs, as well as idealized and complex terrain WRF runs. The largest computations used the AMR-Wind LES solver to simulate a 100 km x 100 km domain containing 541 turbines under unstable atmospheric conditions matching previous measurements, while other LES computations focused on sections of the King Plains wind farm. Results of this qualitative comparison illustrate the interactions with wind farms with large-scale ABL structures in the flow, as well as the extent of downstream wake penetration in the flow and blockage effects around wind farms.

17 WIND ENERGY↗
DOE OSTI2026

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of OCM discovery, researchers keep understanding the process and underlying chemical reactions in a pursuit to achieve industrial viability for OCM. Here, in general, OCM suffers from low C 2 selectivity, yield and reactor temperature runaways due to highly exothermic nature of its reactions. Computational Fluid Dynamics (CFD) tools help analyze spatial gradients within the reactor to deeply understand the diffusion of species, mass and heat transfer phenomena. Furthermore, challenges associated with scaling up such as hot spot formation and parametric sensitivity can be addressed without having to expend on costly experiments. The current paper presents a multiscale packed-bed reactor CFD model coupled with a chemical kinetic model for the chemical looping OCM. The CFD model includes two scales i.e., macroscale for catalyst bed and microscale for individual pellets. Moreover, a chemical kinetic model based on 10 gas-phase reactions is integrated with the CFD model. An additional surface reaction for the formation of gas-phase oxygen from catalyst surface is added to account for the absence of feed oxygen. The model is calibrated against experimental results. The calibrated model captures trends in CH 4 conversion, C 2 selectivity and C 2 yield within a ± 4.35 % range across a temperature range of 700-900 °C. Moreover, model fidelity is evaluated by varying key computational parameters such as mesh resolution and time step size. The model is also verified by varying the inlet methane concentration and the gas hourly space velocity (GHSV) and comparing the results with literature. A sensitivity analysis and scale-up of the current model is undergoing.

Chemical looping↗