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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Numerical Investigation of Ammonia/n-Heptane Dual-Fuel Spray Flames Using Large Eddy Simulations

Diesel engines are extensively used in heavy-duty transportation, power generation, and marine vehicles due to their superior thermal efficiency and extended high-load operability compared to spark ignition (SI) engines. However, combustion in diesel engines is generally characterized by locally rich fuel–air mixtures and high combustion temperatures, causing significant amounts of soot and NO x emissions from these engines. Utilizing carbon-free alternative fuels and enhancing fuel efficiency represent promising strategies to mitigate greenhouse gas (GHG) and other emissions in the heavy-duty transportation sector. In this context, ammonia (NH 3 ), as a hydrogen carrier, has received significant attention as a viable substitute for hydrocarbon fuels due to its carbon-free composition, relatively high energy density, and well-established infrastructure. Many previous studies have considered combustion and emission characteristics of ammonia-hydrocarbon fuel blends in engines and simplified flames. But, detailed investigations on the effects of ammonia on the performance of hydrocarbon fuels under engine conditions are lacking. In the present study, we perform large eddy simulations (LES) of the ignition and flame processes in a constant-volume combustion reactor, where n-heptane is injected in an ammonia/air ambient mixture in a diesel-like environment. A detailed and validated reaction mechanism containing 302 species and 1981 reactions is employed. The Engine Combustion Network Spray H experimental data is used to validate the spray model under both non-reacting and reacting conditions. Dual-fuel combustion is simulated using the well-stirred reactor (WSR) approach. Results are presented for two spray cases: (1) single fuel (SF) with n-heptane injected into a mixture of air and combustion products and (2) dual-fuel (DF) with the injection of n-heptane in a mixture of air, ammonia, and combustion products. It is observed that the presence of ammonia has a significant effect on the ignition and flame development processes. With ammonia addition, both the first- and second-stage ignition delay times increase, but the effect of ammonia on the second-stage ignition is significantly more prominent. In addition, the ignition kernel size and growth rate decrease noticeably. For SF spray, the main ignition is characterized by multiple ignition kernels near the spray tip, whereas for DF spray, a single relatively small ignition kernel forms and grows slowly in the downstream direction. The flame development and the final quasi-steady flame structure are also modified due to ammonia. Here, the outcome of this research would enable a better understanding of ammonia–diesel dual-fuel spray flame behavior and guide the development of associated engine combustion strategies.

ammonia↗
DOE OSTI2022

Dynamic responses of submerged components in advanced reactors: experimental and numerical studies

The seismic design of an advanced nuclear reactor must consider the interaction of vessel internal components with the surrounding coolant: fluid–structure interaction (FSI). Available analytical solutions for FSI of submerged components do not accommodate multiple-component, intense seismic inputs and complex reactor and internal geometries. Physical testing of reactor vessels and internals to inform seismic design is impractical and cost-prohibitive, leaving the use of verified and validated, robust numerical models as the only plausible option for analysis and design. Physical data that could be used for validating such numerical models for multi-component shaking are not available. This article describes an experimental program performed on a 6-degree-of-freedom earthquake simulator to generate data that could support validation of seismic FSI numerical models for submerged components in commercial finite element codes. A scaled model of a base-supported reactor vessel with simplified representations of submerged internals was tested to generate submerged-component response histories for a range of seismic inputs. The generated data were used to validate numerical models in the finite element code LS-DYNA. Numerical models were validated for calculation of hydrodynamic pressure responses on internals, in-water frequencies of internals, and acceleration responses of internals. The generated data and the analysis recommendations could aid engineering analysts designing submerged components and systems for seismic effects.

Engineering↗
NASA NTRS2004

Computational Simulation of Acoustic Modes in Rocket Combustors

A combination of computational fluid dynamic analysis and analytical solutions is being used to characterize the dominant modes in liquid rocket engines in conjunction with laboratory experiments. The analytical solutions are based on simplified geometries and flow conditions and are used for careful validation of the numerical formulation. The validated computational model is then extended to realistic geometries and flow conditions to test the effects of various parameters on chamber modes, to guide and interpret companion laboratory experiments in simplified combustors, and to scale the measurements to engine operating conditions. In turn, the experiments are used to validate and improve the model. The present paper gives an overview of the numerical and analytical techniques along with comparisons illustrating the accuracy of the computations as a function of grid resolution. A representative parametric study of the effect of combustor mean flow Mach number and combustor aspect ratio on the chamber modes is then presented for both transverse and longitudinal modes. The results show that higher mean flow Mach numbers drive the modes to lower frequencies. Estimates of transverse wave mechanics in a high aspect ratio combustor are then contrasted with longitudinal modes in a long and narrow combustor to provide understanding of potential experimental simulations.

Harper, Brent↗
DOE OSTI2025

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Toward a Seamless Integration of Computing, Experimental, and Observational Science Facilities: A Blueprint to Accelerate Discovery

The Department of Energy, Office of Science operates world-leading facilities for experimental, observational, and computational science. DOE supercomputing facilities will reach performance at the scale of ExaFLOPs in the coming years, enabling new vistas of scale and precision for large scale simulations and data analysis. Experimental scientific facilities are undergoing similar upgrades that will lead to higher data rates and correspondingly larger computational demands, and will increase the need for near-real-time processing and resilient support for more complex workflows. A transformation of science is underway, with workloads at supercomputing facilities increasingly driven by this explosion of data from instruments and experimental facilities, as well as the accelerating use of Artificial Intelligence (AI) as a tool for scientific discovery. A seamless integration of computing, networking, instruments, and experimental facilities is required to support these emerging workloads and open up a new frontier of U.S. leadership in scientific discovery. We propose to accomplish this by providing frictionless access to the ASCR supercomputing facilities. We describe our vision of combining the power of ASCR supercomputers and networking infrastructure into an integrated scalable fabric, available to end user scientists via interfaces that aim to automate and simplify access to high performance computing systems. This will enable unprecedented computational science capabilities for experimental and observational facilities, and will create new opportunities to combine large simulations and modeling with experimental facility data analysis. This blueprint for creating an integrated network of computational and experimental facilities will provide an enriched discovery environment and open doors for new scientific communities to access the DOE’s world-leading computing and networking capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Modeling-Based Assessment of Deep Seismic Potential Induced by Geologic Carbon Storage

Induced seismicity is an inherent risk associated with geologic carbon storage (GCS) in deep rock formations that could contain undetected faults prone to failure. Modeling-based risk assessment has been implemented to quantify the potential of injection-induced seismicity, but typically simplified multiscale geologic features or neglected multiphysics coupled mechanisms because of the uncertainty in field data and computational cost of field-scale simulations, which may limit the reliable prediction of seismic hazard caused by industrial-scale CO 2 storage. The degree of lateral continuity of the stratigraphic interbedding below the reservoir and depth-dependent fault permeability can enhance or inhibit pore-pressure diffusion and corresponding poroelastic stressing along a basement fault. In conclusion, this study presents a rigorous modeling scheme with optimal geological and operational parameters needed to be considered in seismic monitoring and mitigation strategies for safe GCS.

58 GEOSCIENCES↗
NASA NTRS1982

Second Generation Crop Yield Models Review

Second generation yield models, including crop growth simulation models and plant process models, may be suitable for large area crop yield forecasting in the yield model development project. Subjective and objective criteria for model selection are defined and models which might be selected are reviewed. Models may be selected to provide submodels as input to other models; for further development and testing; or for immediate testing as forecasting tools. A plant process model may range in complexity from several dozen submodels simulating (1) energy, carbohydrates, and minerals; (2) change in biomass of various organs; and (3) initiation and development of plant organs, to a few submodels simulating key physiological processes. The most complex models cannot be used directly in large area forecasting but may provide submodels which can be simplified for inclusion into simpler plant process models. Both published and unpublished models which may be used for development or testing are reviewed. Several other models, currently under development, may become available at a later date.

Hodges, T.↗
NASA NTRS1984

The SIMRAND methodology - Simulation of Research and Development Projects

In research and development projects, a commonly occurring management decision is concerned with the optimum allocation of resources to achieve the project goals. Because of resource constraints, management has to make a decision regarding the set of proposed systems or tasks which should be undertaken. SIMRAND (Simulation of Research and Development Projects) is a methodology which was developed for aiding management in this decision. Attention is given to a problem description, aspects of model formulation, the reduction phase of the model solution, the simulation phase, and the evaluation phase. The implementation of the considered approach is illustrated with the aid of an example which involves a simplified network of the type used to determine the price of silicon solar cells.

Miles, R. F., Jr.↗
NASA NTRS1987

Evaluation of constraint stabilization procedures for multibody dynamical systems

Comparative numerical studies of four constraint treatment techniques for the simulation of general multibody dynamic systems are presented, and results are presented for the example of a classical crank mechanism and for a simplified version of the seven-link manipulator deployment problem. The staggered stabilization technique (Park, 1986) is found to yield improved accuracy and robustness over Baumgarte's (1972) technique, the singular decomposition technique (Walton and Steeves, 1969), and the penalty technique (Lotstedt, 1979). Furthermore, the staggered stabilization technique offers software modularity, and the only data each solution module needs to exchange with the other is a set of vectors plus a common module to generate the gradient matrix of the constraints, B.

Park, K. C.↗
NASA NTRS1990

Multi-level Hierarchical Poly Tree computer architectures

Based on the concept of hierarchical substructuring, this paper develops an optimal multi-level Hierarchical Poly Tree (HPT) parallel computer architecture scheme which is applicable to the solution of finite element and difference simulations. Emphasis is given to minimizing computational effort, in-core/out-of-core memory requirements, and the data transfer between processors. In addition, a simplified communications network that reduces the number of I/O channels between processors is presented. HPT configurations that yield optimal superlinearities are also demonstrated. Moreover, to generalize the scope of applicability, special attention is given to developing: (1) multi-level reduction trees which provide an orderly/optimal procedure by which model densification/simplification can be achieved, as well as (2) methodologies enabling processor grading that yields architectures with varying types of multi-level granularity.

Padovan, Joe↗
NASA NTRS1992

Comprehensive system models: Strategies for evaluation

The task of evaluating comprehensive earth system models is vast involving validations of every model component at every scale of organization, as well as tests of all the individual linkages. Even the most detailed evaluation of each of the component processes and the individual links among them should not, however, engender confidence in the performance of the whole. The integrated earth system is so rich with complex feedback loops, often involving components of the atmosphere, oceans, biosphere, and cryosphere, that it is certain to exhibit emergent properties very difficult to predict from the perspective of a narrow focus on any individual component of the system. Therefore, a substantial share of the task of evaluating comprehensive earth system models must reside at the level of whole system evaluations. Since complete, integrated atmosphere/ ocean/ biosphere/ hydrology models are not yet operational, questions of evaluation must be addressed at the level of the kinds of earth system processes that the models should be competent to simulate, rather than at the level of specific performance criteria. Here, we have tried to identify examples of earth system processes that are difficult to simulate with existing models and that involve a rich enough suite of feedbacks that they are unlikely to be satisfactorily described by highly simplified or toy models. Our purpose is not to specify a checklist of evaluation criteria but to introduce characteristics of the earth system that may present useful opportunities for model testing and, of course, improvement.

Field, Christopher↗
NASA NTRS1995

Domain Collapse in Grooved Magnetic Garnet Material

Domain collapse fields in grooved garnet material were investigated by experimental observation and numerical simulation. The results indicate that the change in domain collapse field is largely due to magnetostatic effects produced by the groove edge. A simplified model based on the effective field produced at a groove edge, and local changes in the material thickness explain the observed trends very well.!.

Grooved Magnetic Garnet Material↗
NASA NTRS2006

A Computational and Experimental Investigation of Shear Coaxial Jet Atomization

The instability and subsequent atomization of a viscous liquid jet emanated into a high-pressure gaseous surrounding is studied both computationally and experimentally. Liquid water issued into nitrogen gas at elevated pressures is used to simulate the flow conditions in a coaxial shear injector element relevant to liquid propellant rocket engines. The theoretical analysis is based on a simplified mathematical formulation of the continuity and momentum equations in their conservative form. Numerical solutions of the governing equations subject to appropriate initial and boundary conditions are obtained via a robust finite difference scheme. The computations yield real-time evolution and subsequent breakup characteristics of the liquid jet. The experimental investigation utilizes a digital imaging technique to measure resultant drop sizes. Data were collected for liquid Reynolds number between 2,500 and 25,000, aerodynamic Weber number range of 50-500 and ambient gas pressures from 150 to 1200 psia. Comparison of the model predictions and experimental data for drop sizes at gas pressures of 150 and 300 psia reveal satisfactory agreement particularly for lower values of investigated Weber number. The present model is intended as a component of a practical tool to facilitate design and optimization of coaxial shear atomizers.

Ibrahim, Essam A.↗
NASA NTRS2017

Solar Activity Across the Scales: From Small-Scale Quiet-Sun Dynamics to Magnetic Activity Cycles

Observations as well as numerical and theoretical models show that solar dynamics is characterized by complicated interactions and energy exchanges among different temporal and spatial scales. It reveals magnetic self-organization processes from the smallest scale magnetized vortex tubes to the global activity variation known as the solar cycle. To understand these multiscale processes and their relationships, we use a two-fold approach: 1) realistic 3D radiative MHD simulations of local dynamics together with high resolution observations by IRIS, Hinode, and SDO; and 2) modeling of solar activity cycles by using simplified MHD dynamo models and mathematical data assimilation techniques. We present recent results of this approach, including the interpretation of observational results from NASA heliophysics missions and predictive capabilities. In particular, we discuss the links between small-scale dynamo processes in the convection zone and atmospheric dynamics, as well as an early prediction of Solar Cycle 25.

Solar↗
NASA NTRS2017

Solar Activity Across the Scales: from Small-Scale Quiet-Sun Dynamics to Magnetic Activity Cycles

Observations as well as numerical and theoretical models show that solar dynamics is characterized by complicated interactions and energy exchanges among different temporal and spatial scales. It reveals magnetic self-­‐organization processes from the smallest scale magnetized vortex tubes to the global activity variation known as the solar cycle. To understand these multiscale processes and their relationships, we use a two-­fold approach: 1) рealistic 3D radiative MHD simulations of local dynamics together with high-­‐resolution observations by IRIS, Hinode, and SDO; and 2) modeling of solar activity cycles by using simplified MHD dynamo models and mathematical data assimilation techniques. We present recent results of this approach, including the interpretation of observational results from NASA heliophysics missions and predictive capabilities. In particular, we discuss the links between small-­‐scale dynamo processes in the convection zone and atmospheric dynamics, as well as an early prediction of Solar Cycle 25.

Magneti↗
DOE OSTI2021

3D Theoretical and simulation tools for microbunched cooling

The concept of microbunched electron cooling (MBEC, introduced in Ref. [1]) is currently under investigation as a candidate for the strong hadron cooling (SHC) component of EIC. Most of the theoretical treatments of this scheme are based on a simplified model for the longitudinal space charge [2–4]. In this model, the particle beams are treated as collections of thin charged disks, with the interaction function for two such disks being calculated by averaging the forces between constituent point charges. Although the disk model is flexible and captures a large part of the underlying physics, it lacks the fidelity and robustness of an analysis that explicitly treats the beams as collections of point charges. In what follows, we explore such a model, both from a theory-based and a simulation perspective.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Exploring the benefits of using co-packaged optics in data center and AI supercomputer networks: a simulation-based analysis [Invited]

We investigate the advantages of using co-packaged optics in next-generation data center and AI supercomputer networks. The increased escape bandwidth offered by co-packaged optics provides multiple possibilities for building 50T switches and beyond, expanding the opportunities in both the data center and supercomputing domains. Furthermore, this provides network architects with the opportunity to expand their design space and develop simplified networks with enhanced network locality properties. Co-packaging at the switch and server points enables networks with double capacity while reducing the switch count by 64% compared to state-of-the-art systems. We evaluate these concepts through discrete-event simulations using all-to-all and all-reduce traffic patterns that simulate collective communications commonly found in network-bound applications. Initially, we investigate the all-to-all overhead involved in distributing the virtual machines of the applications across multiple leaf switches and compare it to the scenario in which all VMs are placed under a single switch. Subsequently, we evaluate the performance of an AI supercomputing cluster by simulating both patterns for different message sizes, while also varying the number of participating nodes. The results suggest that networks with improved locality properties become increasingly important as the network stack operates at higher speeds; for a stack latency of 1.25 µs, placing the applications under multiple switches can result in up to 68% higher completion times than placing them under a single switch. For AI supercomputers, significant improvements are observed in the mean server throughput, reaching more than 90% for configurations involving 256 nodes and message sizes of at least 128 KiB.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage. However, ionic liquids are complex fluids and predicting their behavior is difficult, particularly in confined environments. We introduce fast and computationally efficient machine learning (ML) models that can predict diffusion coefficients and ionic conductivity of bulk and nanoconfined ionic liquids over a wide temperature range (350–500 K). The ML models are trained on molecular dynamics simulation data for 29 unique ionic liquids as bulk fluids and confined in graphite slit pores. This model is based on simple physical descriptors of the cations and anions such as molecular weight and surface area. Here, we also demonstrate that accurate results can be obtained using only descriptors derived from SMILES (simplified molecular-input line-entry system) codes for the ions with minimal computational effort. This offers a fast and efficient method for estimating diffusion and conductivity of nanoconfined ionic liquids at various temperatures without the need for expensive molecular dynamics simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗