Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “first principles simulations”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interfacial dynamics and catalytic behavior of single Ni atom site

Single-atom catalysts (SACs) have garnered significant interest due to their ability to reduce metal particles to the atomic scale, enabling finely tunable local environments and enhanced catalytic properties in terms of reactivity and selectivity. Despite this potential, their application has largely been confined to small-molecule transformations as metal-catalyzed reaction. Here, in this study, we present a diverse single-atom nickel (Ni) catalyst established via a nanoporous carbon (NPC) supported practice. This catalyst represents a breakthrough by achieving the bond formation between carbon and nitrogen and interfacial dynamics in the SAC. The present first principle-based density functional simulations establish the reaction dynamics and catalytic behaviour of such SAC. This dynamic nature comprises an exclusive nitrogen intercalated site showing excellent base effects. This base quickly tunes the interfacial atmosphere, enabling dynamic movement of adatoms into the NPC species, significantly changing the reaction path in Ni SACs due to superior steric effects. The research demonstrates that SACs can extend the capabilities of catalytic systems to include a wider range of complex reactions, offering substantial promise for the development of new, efficient synthetic methods for creating value-added molecular products.

36 MATERIALS SCIENCE↗
NASA NTRS2009

An Overview of the State of the Art in Atomistic and Multiscale Simulation of Fracture

The emerging field of nanomechanics is providing a new focus in the study of the mechanics of materials, particularly in simulating fundamental atomic mechanisms involved in the initiation and evolution of damage. Simulating fundamental material processes using first principles in physics strongly motivates the formulation of computational multiscale methods to link macroscopic failure to the underlying atomic processes from which all material behavior originates. This report gives an overview of the state of the art in applying concurrent and sequential multiscale methods to analyze damage and failure mechanisms across length scales.

Saether, Erik↗
NASA NTRS2022

Thermospheric Neutral Density Variation During the “SpaceX” Storm: Implications From Physics-Based Whole Geospace Modeling

The Starlink satellites launched on 3 February 2022 were lost before they fully arrived in their designated orbits. The loss was attributed to two moderate geomagnetic storms that occurred consecutively on February 3-4. We investigate the thermospheric neutral mass density variation during these storms with the Multiscale Atmosphere-Geospace Environment (MAGE) model, a first-principles, fully coupled geospace model. Simulated neutral density enhancements are validated by Swarm satellite measurements at the altitude of 400-500 km. Comparison with standalone TIEGCM and empirical NRLMSIS 2.0 and DTM-2012 models suggests better performance by MAGE in predicting the maximum density enhancement and resolving the gradual recovery process. Along the Starlink satellite orbit in the middle thermosphere (∼ 200 km altitude), MAGE predicts up to 150% density enhancement near the second storm peak while standalone TIEGCM, NRLMSIS 2.0 and DTM-2012 suggest only ∼ 50% increase. MAGE also suggests altitudinal, longitudinal, and latitudinal variability of storm-time percentage density enhancement due to height dependent Joule heating deposition per unit mass, thermospheric circulation changes, and travelling atmospheric disturbances. This study demonstrates that a moderate storm can cause substantial density enhancement in the middle thermosphere. Thermospheric mass density strongly depends on the strength, timing, and location of high-latitude energy input, which cannot be fully reproduced with empirical models. A physics-based, fully coupled geospace model that can accurately resolve the high-latitude energy input and its variability is critical to modeling the dynamic response of thermospheric neutral density during storm time.

Starlink↗
NASA NTRS1994

Structure of supersonic jet flow and its radiated sound

The present paper explores the use of large-eddy simulations as a tool for predicting noise from first principles. A high-order numerical scheme is used to perform large-eddy simulations of a supersonic jet flow with emphasis on capturing the time-dependent flow structure representating the sound source. The wavelike nature of this structure under random inflow disturbances is demonstrated. This wavelike structure is then enhanced by taking the inflow disturbances to be purely harmonic. Application of Lighthill's theory to calculate the far-field noise, with the sound source obtained from the calculated time-dependent near field, is demonstrated. Alternative approaches to coupling the near-field sound source to the far-field sound are discussed.

Mankbadi, Reda R.↗
NASA NTRS1991

Numerical prediction of turbulent oscillating flow and associated heat transfer

A crucial point for further development of engines is the optimization of its heat exchangers which operate under oscillatory flow conditions. It has been found that the most important thermodynamic uncertainties in the Stirling engine designs for space power are in the heat transfer between gas and metal in all engine components and in the pressure drop across the heat exchanger components. So far, performance codes cannot predict the power output of a Stirling engine reasonably enough if used for a wide variety of engines. Thus, there is a strong need for better performance codes. However, a performance code is not concerned with the details of the flow. This information must be provided externally. While analytical relationships exist for laminar oscillating flow, there has been hardly any information about transitional and turbulent oscillating flow, which could be introduced into the performance codes. In 1986, a survey by Seume and Simon revealed that most Stirling engine heat exchangers operate in the transitional and turbulent regime. Consequently, research has since focused on the unresolved issue of transitional and turbulent oscillating flow and heat transfer. Since 1988, the University of Minnesota oscillating flow facility has obtained experimental data about transitional and turbulent oscillating flow. However, since the experiments in this field are extremely difficult, lengthy, and expensive, it is advantageous to numerically simulate the flow and heat transfer accurately from first principles. Work done at the University of Minnesota on the development of such a numerical simulation is summarized.

Koehler, W. J.↗
NASA NTRS2015

The Importance of the Cathode Plume and Its Interactions with the Ion Beam in Numerical Simulations of Hall Thrusters

Hall2De is a first-principles, 2-D axisymmetric code that solves the equations of motion for ions, electrons, and neutrals on a magnetic-field-aligned grid. The computational domain downstream of the acceleration channel exit plane is large enough to include self-consistently the cathode boundary. In this paper, we present results from numerical simulations of the H6 laboratory thruster with an internally mounted cathode, with the aim of highlighting the importance of properly accounting for the interactions between the ion beam and cathode plume. The anomalous transport of electrons across magnetic field lines in Hall2De is modelled using an anomalous collision frequency, νanom, yielding νanom approximately equal to omega ce (i.e., the electron cyclotron frequency) in the plume. We first show that restricting the anomalous collision frequency to only regions where the current density of ions is large does not alter the plasma discharge in the Hall thruster as long as the interaction between the ion beam and the cathode plume is captured properly in the computational domain. This implies that the boundary conditions must be placed sufficiently far as to not interfere with the electron transport in this region. These simulation results suggest that electron transport across magnetic field lines occurs largely inside the beam and may be driven by the interactions between beam ions and electrons. A second finding that puts in relevance the importance of including the cathode plume in numerical simulations is on the significance of accounting for the ion acoustic turbulence (IAT), now known to occur in the vicinity of the cathode exit. We have included in the Hall2De simulations a model of the IAT-driven anomalous collision frequency based on Sagdeev's model for saturation of the ion-acoustic instability. This implementation has allowed us to achieve excellent agreement with experimental measurements in the near plume obtained during the operation of the H6 thruster at nominal conditions (300V, 20A) and chamber background pressure of approximately 1.5 x 10(exp -5) Torr. In addition, the numerical results obtained with the latter approach exhibit less sensitivity to background pressure than previous attempts at explaining the features of the plasma properties in the near plume.

Lopez Ortega, Alejandro↗
DOE OSTI2026

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

First-Principles Modeling of IAT-Driven Anomalous Resistivity in Hollow Cathode Discharges II: Numerical Simulations and Comparisons with Experiments

We present a model that quantifies the magnitude of the ion-acoustic turbulence (IAT) in the plume of hollow cathodes and its effect on the resistivity and ion heating. The model takes the form of a partial differential equation (PDE) that can be solved concurrently with the equations of motion for a partially ionized plasma already included in our numerical code for the simulation of the plasma discharge in hollow cathodes, OrCa2D. We also determine that self-induced magnetic fields are not negligible in hollow cathodes operating at large discharge currents and implement in our code Ampere’s law and modifications to Ohm’s law that account for this effect. Numerical simulations that employed these models show large improvements in our agreement with experimental measurements with respect to a previous model, which assumed complete saturation of the IAT and did not account for the growth stage of the waves. In particular, the model is able to accurately predict the location and magnitude of the maximum resitivity to the electron current along the cathode centerline.

Lopez Ortega, Alejandro↗
NASA NTRS2009

Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

Gamayunov, K. V.↗
NASA NTRS1990

On the limitations of General Circulation Climate Models

General Circulation Models (GCMs) by definition calculate large-scale dynamical and thermodynamical processes and their associated feedbacks from first principles. This aspect of GCMs is widely believed to give them an advantage in simulating global scale climate changes as compared to simpler models which do not calculate the large-scale processes from first principles. However, it is pointed out that the meridional transports of heat simulated GCMs used in climate change experiments differ from observational analyses and from other GCMs by as much as a factor of two. It is also demonstrated that GCM simulations of the large scale transports of heat are sensitive to the (uncertain) subgrid scale parameterizations. This leads to the question whether current GCMs are in fact superior to simpler models for simulating temperature changes associated with global scale climate change.

Stone, Peter H.↗
DOE OSTI2025

Multiphase computational fluid dynamics modeling of reacting flows in absorption columns for carbon capture

First-principles derived computational fluid dynamics (CFD) simulations have been proposed as a fundamental tool for investigating solvent-based CO 2 absorption in packed columns due to their ability to accurately represent the underlying nonlinear, multiscale dynamics. Numerous studies have previously utilized such CFD simulations to investigate hydrodynamics of columns with structured and random packings by assessing the key hydrodynamic metrics such as the interfacial and wetted areas. While mapping such metrics for different conditions is essential to the optimization of absorption columns, it is not sufficient, as the CO 2 capture rate depends also on the coupled, nonlinear dynamics from the underlying chemical reaction kinetics, thermodynamics, and heat-transfer rates. In this work, we present detailed CFD simulation results augmented by incorporating the effects of interfacial physical mass transfer of CO 2 , heat release from chemical reaction kinetics, and thermophysical property variations from resulting temperature gradients. We demonstrate the applicability of the proposed approach in numerically assessing the performance of packed columns by evaluating key hydrodynamic quantities, CO 2 absorption rates, and temperature rise in a reference column with packings that are structurally similar to the Sulzer Mellapak™ 250.Y packing, for different solvent inflow velocities and temperatures. Predictions from simulation results are found to be consistent with the trends in experimental observations from the literature, suggesting that the predictive capabilities of the simulation framework can be leveraged to guide the future development of absorber-column designs and optimized process flowsheets.

Absorption columns↗
DOE OSTI2025

Structure of Novel Phosphonium-Based Ionic Liquids with S and O Substitutions from Experiments and a Mixed Quantum-Classical Approach

This article presents experimental characterization information and synchrotron X-ray scattering measurements on a set of novel O- and S-substituted phosphonium-based ionic liquids (ILs) all coupled with the bis(fluorosulfonyl)imide (FSI-) anion. The ILs include the ethoxyethyltriethylphosphonium (P 222(2O2) + ) and triethyl[2-(ethylthio)ethyl]phosphonium (P 222(2S2) + ) cations, and we contrast results on these with those for unsubstituted triethylpentylphosphonium (P 2225 + ). The article also introduces a physics-based protocol that combines classical force field studies on larger simulation boxes with classical and first-principles studies on smaller boxes. The method produces significantly improved S(q) functions in the regime which in prior publications we have associated with inter- and intraionic adjacency correlations. By understanding which shorter-range structural changes improve S(q) in the q-regime of interest, we are also able to pinpoint specific deficiencies in the classical force field model. The approach we take should be quite general and could help study other complex liquids on different length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Thermal Management Tools for Propulsion System Trade Studies and Analysis

Energy-related subsystems in modern aircraft are more tightly coupled with less design margin. These subsystems include thermal management subsystems, vehicle electric power generation and distribution, aircraft engines, and flight control. Tighter coupling, lower design margins, and higher system complexity all make preliminary trade studies difficult. A suite of thermal management analysis tools has been developed to facilitate trade studies during preliminary design of air-vehicle propulsion systems. Simulink blocksets (from MathWorks) for developing quasi-steady-state and transient system models of aircraft thermal management systems and related energy systems have been developed. These blocksets extend the Simulink modeling environment in the thermal sciences and aircraft systems disciplines. The blocksets include blocks for modeling aircraft system heat loads, heat exchangers, pumps, reservoirs, fuel tanks, and other components at varying levels of model fidelity. The blocksets have been applied in a first-principles, physics-based modeling and simulation architecture for rapid prototyping of aircraft thermal management and related systems. They have been applied in representative modern aircraft thermal management system studies. The modeling and simulation architecture has also been used to conduct trade studies in a vehicle level model that incorporates coupling effects among the aircraft mission, engine cycle, fuel, and multi-phase heat-transfer materials.

McCarthy, Kevin↗
NASA NTRS2018

Gas-Granular Simulation Framework for Spacecraft Landing Plume-Surface Interaction and Debris Transport Analysis

The Gas-Granular Flow Solver (GGFS) multi-phase flow computational framework has been developed to enable simulations of particle flows complex extra-terrestrial regolith materials. Particle flows of interest include the damage of unprepared landing sites from rocket plume impingement on Moon, Mars, and asteroids. The flow solver implements an Eulerian-Eulerian two-fluid model with fluid representation of the gas phase and granular phase to avoid the need to model billions of particle interactions. The granular phase is modeled as an Eulerian fluid with constituent physics closure models derived from first-principle Discrete Element Model (DEM) particle interaction simulations that capture the complex, non-linear granular particle interaction effects. Granular phase constituent models have been developed and integrated that address the complex, non-linear granular material mechanics complexities resulting from both: the irregular, jagged particle shapes and poly-disperse mixture effects encountered in extra-terrestrial regolith, with lunar regolith as the extreme. The GGFS capabilities are being integrated into a proven NASA plume-surface interaction and debris transport simulation framework featuring the Loci/CHEM CFD program and Debris Transport Analysis (DTA) post-processing tools for applications in robotic and human Moon and Mars lander development. Integration of the three simulation tool components. Loci/CHEM, GGFS, and DTA, into a coordinated simulation framework will enable time-accurate spacecraft landing simulations that account for the alteration of the landing surface through plume-induced cratering and the resulting redirection of plume impingement flow and debris transport. Initial implementation of this simulation framework and application examples will be presented.

Liever, Peter A.↗
DOE OSTI2024

Efficacious Qubit Mappings for Quantum Simulations of the 12 C Rotational Band

Solving atomic nuclei from first principles places enormous demands on computational resources, which grow exponentially with increasing number of particles and the size of the space they occupy. We present first quantum simulations based on the variational quantum eigensolver for the low-lying structure of the 12C nucleus that provide acceptable bound-state energies even in the presence of noise. Here, we achieve this by taking advantage of two critical developments. First, we utilize an almost perfect symmetry of atomic nuclei that, in a complete symmetry-adapted basis, drastically reduces the size of the model space. Second, we use the efficacious Gray encoding, for which it has been recently shown that it is resource efficient, especially when coupled with a near band-diagonal structure of the nuclear Hamiltonian.

Encoding↗
DOE OSTI2025

A foundation model for atomistic materials chemistry

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model-and its qualitative and at times quantitative accuracy-on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or "foundation" model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.

Batatia, Ilyes↗
NASA NTRS2012

The Geometric Factor of Electrostatic Plasma Analyzers: A Case Study from the Fast Plasma Investigation for the Magnetospheric Multiscale mission

We report our findings comparing the geometric factor (GF) as determined from simulations and laboratory measurements of the new Dual Electron Spectrometer (DES) being developed at NASA Goddard Space Flight Center as part of the Fast Plasma Investigation on NASA's Magnetospheric Multiscale mission. Particle simulations are increasingly playing an essential role in the design and calibration of electrostatic analyzers, facilitating the identification and mitigation of the many sources of systematic error present in laboratory calibration. While equations for laboratory measurement of the Geometric Factpr (GF) have been described in the literature, these are not directly applicable to simulation since the two are carried out under substantially different assumptions and conditions, making direct comparison very challenging. Starting from first principles, we derive generalized expressions for the determination of the GF in simulation and laboratory, and discuss how we have estimated errors in both cases. Finally, we apply these equations to the new DES instrument and show that the results agree within errors. Thus we show that the techniques presented here will produce consistent results between laboratory and simulation, and present the first description of the performance of the new DES instrument in the literature.

Magnetospheric Multiscale Mission↗
NASA NTRS1993

An architecture for object-oriented intelligent control of power systems in space

A control system for autonomous distribution and control of electrical power during space missions is being developed. This system should free the astronauts from localizing faults and reconfiguring loads if problems with the power distribution and generation components occur. The control system uses an object-oriented simulation model of the power system and first principle knowledge to detect, identify, and isolate faults. Each power system component is represented as a separate object with knowledge of its normal behavior. The reasoning process takes place at three different levels of abstraction: the Physical Component Model (PCM) level, the Electrical Equivalent Model (EEM) level, and the Functional System Model (FSM) level, with the PCM the lowest level of abstraction and the FSM the highest. At the EEM level the power system components are reasoned about as their electrical equivalents, e.g, a resistive load is thought of as a resistor. However, at the PCM level detailed knowledge about the component's specific characteristics is taken into account. The FSM level models the system at the subsystem level, a level appropriate for reconfiguration and scheduling. The control system operates in two modes, a reactive and a proactive mode, simultaneously. In the reactive mode the control system receives measurement data from the power system and compares these values with values determined through simulation to detect the existence of a fault. The nature of the fault is then identified through a model-based reasoning process using mainly the EEM. Compound component models are constructed at the EEM level and used in the fault identification process. In the proactive mode the reasoning takes place at the PCM level. Individual components determine their future health status using a physical model and measured historical data. In case changes in the health status seem imminent the component warns the control system about its impending failure. The fault isolation process uses the FSM level for its reasoning base.

Holmquist, Sven G.↗