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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Collaborative Research. Damage and Burst Dynamics in Failure of Complex Geomaterials. A Statistical Physics Approach to Understanding the Complex Emergent Dynamics in Near Mean-Field Geological Materials

We have carried out research to determine the dynamics of failure in complex geomaterials, specifically focusing on the role of defects, damage and asperities in the catastrophic failure processes (now popularly termed “Black Swan events”). We have examined fracture branching and flow processes using models for invasion percolation, focusing particularly on the dynamics of bursts in the branching process. We have achieved a fundamental understanding of the dynamics of nucleation in complex geomaterials, specifically in the presence of inhomogeneous structures.

58 GEOSCIENCES↗
DOE OSTI2023

Probing the Structure and Dynamics of Fluid Mixtures in Porous Materials Through Ultrafast Vibrational Spectro-Microscopy and Many-Body Molecular Dynamics

This research program focused on the characterization of both molecular structure and dynamics of aqueous solutions in various metal-organic frameworks (MOFs) and organic polymers that have recently been proposed for applications in water treatment technologies. This was accomplished by integrating ultrafast vibrational spectroscopy and microscopy, which are sensitive to local environments, molecular orientation, and dynamical couplings, with many-body molecular dynamics (MB-MD) simulations, which enable realistic modeling of aqueous systems and porous materials under different thermodynamic conditions. Our studies allowed for identifying the physical mechanisms and characterizing the underlying molecular interactions between water and host materials that determine the adsorption and transport processes of water in various MOFs and β-cyclodextrin polymers – prototypical examples of porous materials and polymers, that have recently been proposed for technological applications in water purification. By combining bulk- and surface-sensitive, spatially resolved ultrafast vibrational spectroscopy with MB-MD simulations, it was possible to gain broad insight into the structure and mobility of water under heterogeneous confinement at various length scales. In particular, measurements of surface- and bulk-sensitive vibrational spectra at single crystal level, integrated with MB-MD simulations were used to characterize domain-specific, structure–binding affinity relationships. Besides providing specific information about the behavior of aqueous solutions in prototypical MOFs and organic polymers for potential applications in water treatment technologies, our studies also provided fundamental insights into the properties of aqueous solutions in confined heterogeneous environments, which have broad implications in many areas, ranging from heterogeneous catalysis to oil recovery, ion transport processes, and reaction-diffusion processes in crowded systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Sorption, Structure and Dynamics of CO2 and Ethane in Silicalite at High Pressure: A Combined Monte Carlo and Molecular Dynamics Simulation Study

Silicalite is an important nanoporous material that finds applications in several industries, including gas separation and catalysis. While the sorption, structure, and dynamics of several molecules confined in the pores of silicalite have been reported, most of these studies have been restricted to low pressures. Here we report a comparative study of sorption, structure, and dynamics of CO2 and ethane in silicalite at high pressures (up to 100 bar) using a combination of Monte Carlo (MC) and molecular dynamics (MD) simulations. The behavior of the two fluids is studied in terms of the simulated sorption isotherms, the positional and orientational distribution of sorbed molecules in silicalite, and their translational diffusion, vibrational spectra, and rotational motion. Both CO2 and ethane are found to exhibit orientational ordering in silicalite pores; however, at high pressures, while CO2 prefers to reside in the channel intersections, ethane molecules reside mostly in the sinusoidal channels. While CO2 exhibits a higher self-diffusion coefficient than ethane at low pressures, at high pressures, it becomes slower than ethane. Both CO2 and ethane exhibit rotational motion at two time scales. At both time scales, the rotational motion of ethane is faster. The differences observed here in the behavior of CO2 and ethane in silicalite pores can be seen as a consequence of an interplay of the kinetic diameter of the two molecules and the quadrupole moment of CO2.

Gautam, Siddharth (ORCID:0000000314435382)↗
NASA NTRS1981

Applications of dynamic stability parameters to problems in aircraft dynamics

The application and analysis of dynamic stability parameters were examined. The effects of wing leading edge modifications on the stalling and spinning characteristics of a single engine general aviation research airplane are evaluated. It is illustrated how dynamic stability parameters measured in wind tunnel tests are used to predict the spin resistance of this class of aircraft, and that autorotation criteria are derived from the relationships which exist between static and dynamic aerodynamic characteristics.

Chambers, J. R.↗
NASA NTRS1981

Applications of dynamic stability parameters to problems in aircraft dynamics

The paper presents highlights of a recent study which illustrates the application and analysis of dynamic stability parameters. More specifically, the investigation consisted of an evaluation of the effects of wing leading-edge modifications on the stalling and spinning characteristics of a single-engine general aviation research airplane. The results of the investigation illustrate how dynamic stability parameters measured in wind-tunnel tests are used to predict the spin resistance of this class of aircraft; and that autorotation criteria can be derived from the relationships which exist between static and dynamic aerodynamic characteristics.

Chambers, J. R.↗
NASA NTRS1992

Dynamic Modeling of Solar Dynamic Components and Systems

The purpose of this grant was to support NASA in modeling efforts to predict the transient dynamic and thermodynamic response of the space station solar dynamic power generation system. In order to meet the initial schedule requirement of providing results in time to support installation of the system as part of the initial phase of space station, early efforts were executed with alacrity and often in parallel. Initially, methods to predict the transient response of a Rankine as well as a Brayton cycle were developed. Review of preliminary design concepts led NASA to select a regenerative gas-turbine cycle using a helium-xenon mixture as the working fluid and, from that point forward, the modeling effort focused exclusively on that system. Although initial project planning called for a three year period of performance, revised NASA schedules moved system installation to later and later phases of station deployment. Eventually, NASA selected to halt development of the solar dynamic power generation system for space station and to reduce support for this project to two-thirds of the original level.

Hochstein, John I.↗
NASA NTRS1991

Approximations for inclusion of rotor lag dynamics in helicopter flight dynamics models

Approximate forms are suggested for augmenting linear rotor/body response models to include rotor lag dynamics. Use of an analytically linearized rotor/body model has shown that the primary effect comes from the additional angular rate contributions of the lag inertial response. Addition of lag dynamics may be made assuming these dynamics are represented by an isolated rotor with no shaft motion. Implications of such an approximation are indicated through comparison with flight test data and sensitivity of stability levels with body rate feedback.

Mckillip, Robert, Jr.↗
NASA NTRS1993

Dynamic model testing of the X-31 configuration for high-angle-of-attack flight dynamics research

High-angle-of-attack flight dynamics of the X-31 configuration were studied using dynamic model test techniques. These tests identified phenomena including wing rock, spins, and departures that could dominate the high-alpha behavior of the configuration and restrict its usable flight envelope. Results of these tests have been used to design flight control concepts and configuration modifications to minimize adverse effects of these phenomena. The conclusion of the high-alpha envelope expansion flight tests of the X-31 aircraft will complete the database against which the dynamic model results can be correlated.

Croom, Mark A.↗
NASA NTRS2021

Automated Technique for the Detection of Step-Like Solar Wind Dynamic Pressure Changes: Application to the Response of the Transpolar Potential to Solar Wind Dynamic Pressure Fronts

The input from the solar wind (SW) and the accompanying Interplanetary Magnetic Field (IMF) is the defining feature of the solar wind-magnetosphere interactions. One of the most important SW drivers is the solar wind dynamic pressure, and most significantly its sharp changes known as pressure fronts. Sudden enhancements in solar wind dynamic pressure, SWP, have been shown to lead to intensification of the auroral electrojets (and Region 1 field-aligned currents), increase in auroral emissions, and significant enhancement in ionospheric convection and the transpolar potential. Case studies of the interaction between pressure fronts and the terrestrial space environment shed great light on their importance to the structure and dynamics of the system. However, thorough understanding of the interaction requires fully statistical investigations. These statistical studies require a large number of suitable pressure front events. In the past these have been obtained through laborious manual inspection of solar wind data. We present an automated procedure that identifies sudden step enhancements in SWP that satisfy a desired set of limiting step-like characteristics, such as magnitude of the change, sign of the change (positive/negative), and rate of change. The procedure yields a list of suitable events, along with their step features within minutes. The technique is tested for missed events and false positives by direct comparison to manual inspection of the data. Its utility is illustrated by application to the statistical effect of pressure fronts to the transpolar potential as measured by the Assimilative Mapping of Ionospheric Electrodynamics (AMIE) technique.

A. Boudouridis↗
DOE OSTI2019

Coupling Power System Dynamics and Building Dynamics to Enable Building-to-Grid Integration

The interactions between power system dynamics and building dynamics are usually ignored or over-simplified in existing power systems and building modeling and simulation tools, which limits how system modeling can sup-port Building-to-Grid integration. This paper discusses a new approach to consider those interactions by model-ing motor-driven building devices or systems. The motor-driven model is based on simplified mechanical rotation equations and allows us to study the coupling relationship between frequency/voltage in the power system and motor-driven device operation. This model is validated by performing one proof-of-concept case study with Modelica. The simulation results suggest that the proposed model can yield better representations of these interactions than the existing simplified models, especially the ones with the fast transient dynamics.

Buildings-to-grid integration, motor, coupling sim↗
DOE OSTI2021

New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study

When exposed to fire, the integrity of cement-based materials is governed by thermally-induced changes in the mechanical properties of their binding phase, i.e., the calcium–silicate–hydrate (C–S–H) gel. However, the effect of temperature on the structure, density, and mechanical properties of C–S–H remains only partially known. Here, based on reactive molecular dynamics simulations, we reveal the nature of thermally-induced damage in C–S–H gels. In general, we show that, at the atomic scale, exposure to high temperature results in partial dehydration, volumetric shrinkage, disordering, and stiffening in the C–S–H grains. However, we show that the thermal response of C–S–H strongly depends on its chemical composition, wherein C–S–H systems associated with lower Ca/Si molar ratios are able to undergo higher temperatures before amorphization. Based on these results, we demonstrate that the stiffness of C–S–H gels (i.e., including porosity—as probed by nanoindentation) is governed by a competition between the stiffening of the grains and the decrease in packing density—wherein the latter eventually become predominant.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Coupling computational fluid dynamics with the high resolution rapid refresh model for forecasting dynamic line ratings

This study looks at forecasted dynamic line ratings in southern Idaho by using data from the High Resolution Rapid Refresh (HRRR) model for forecasted weather conditions. The HRRR model can provide accurate 18- hour forecasts with a 15-minute temporal resolution. Typical static ratings used for over head transmission lines use overly conservative assumptions for local weather conditions, such as using the maximum solar irradiance or temperature measured during the summer combined with low wind speed for an entire season. The HRRR forecast model used here has a high spatial resolution to provide local forecast conditions along the entire length of a transmission line. The area that is of interest in this study is in southern Idaho spanning a total of 15,000 square kilometers. The forecasted weather data is coupled with a computational fluid dynamics model of the wind in the region to improve the resolution to an even finer scale for resolving local convective cooling rates on each individual transmission line midpoint span. This high fidelity approach can be used to find the minimum ampacity limit across all given midpoints of a transmission line to determine the absolute minimum to be used for the line rating. The ability to increase the line rating above the conservative static approach with the forecasted weather data provides a large potential to alleviate congestion and provide data for the utility market transactions. Furthermore, this study shows that for the region of interest, using forecasted weather data coupled with CFD modeling will calculate DLR ampacity rating above static about 90% of the time, with only a small relative error in the forecasted ampacity over time.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Computational Fluid Dynamics Modeling of Bacillus anthracis Spore Deposition in Rabbit and Human Respiratory Airways

Three-dimensional computational fluid dynamics and Lagrangian particle deposition models were developed to compare the deposition of aerosolized Bacillus anthracis spores in the respiratory airways of a human with that of the rabbit, a species commonly used in the study of anthrax disease. The respiratory airway geometries for each species were derived from computed tomography (CT) or µCT images. Both models encompassed airways that extended from the external nose to the lung with a total of 272 outlets in the human model and 2878 outlets in the rabbit model. All simulations of spore deposition were conducted under transient, inhalation-exhalation breathing conditions using average species-specific minute volumes. The highest exposure concentration was modeled in the rabbit based upon prior acute inhalation studies. For comparison, human simulation was also conducted at the same concentration. Results demonstrated that regional spore deposition patterns were sensitive to airway geometry and ventilation profiles. Due to the complex airway geometries in the rabbit nose, higher spore deposition efficiency was predicted in the upper conducting airways compared to the human at the same air concentration of anthrax spores. As a result, higher particle deposition was predicted in the conducting airways and deep lung of the human compared to the rabbit lung due to differences in airway branching pattern. This information can be used to refine published and ongoing biokinetic models of inhalation anthrax spore exposures, which currently estimate deposited spore concentrations based solely upon exposure concentrations and inhaled doses that do not factor in species-specific anatomy and physiology.

bacillus anthracis↗
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature

It is a common practice in ab initio molecular dynamics (AIMD) simulations of water to use an elevated temperature to overcome the overstructuring and slow diffusion predicted by most current density functional theory (DFT) models. The simulation results obtained in this distinct thermodynamic state are then compared with experimental data at ambient temperature based on the rationale that a higher temperature effectively recovers nuclear quantum effects (NQEs) that are missing in the classical AIMD simulations. In this work, we systematically examine the foundation of this assumption for several DFT models as well as for the many-body MB-pol model. Here, we find for the cases studied that a higher temperature does not correctly mimic NQEs at room temperature, which is especially manifest in significantly different three-molecule correlations as well as hydrogen bond dynamics. In many of these cases, the effects of NQEs are the opposite of the effects of carrying out the simulations at an elevated temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

Sooting tendencies of a series of nitrogen-containing hydrocarbons (NHCs) have been recently characterized experimentally using the yield sooting index (YSI) methodology. This work aims to identify soot-relevant reaction pathways for three selected C6H15N amines, namely, dipropylamine (DPA), diisopropylamine (DIPA), and 3,3-dimethylbutylamine (DMBA) using ReaxFF molecular dynamics (MD) simulations and quantum mechanical (QM) calculations and to interpret the experimentally observed trends. ReaxFF MD simulations are performed to determine the important intermediate species and radicals involved in the fuel decomposition and soot formation processes. QM calculations are employed to extensively search for chemical reactions involving these species and radicals based on the ReaxFF MD results and also to quantitatively characterize the potential energy surfaces. Specifically, ReaxFF simulations are carried out in the NVT ensemble at 1400, 1600, and 1800 K, where soot has been identified to form in the YSI experiment. These simulations account for the interactions among test fuel molecules and pre-existing radicals and intermediate species generated from rich methane combustion, using a recently proposed simulation framework. ReaxFF simulations predict that the reactivity of the amines decrease in the order DIPA > DPA > DMBA, independent of temperature. Both QM calculations and ReaxFF simulations predict that C2H4, C3H6, and C4H8 are the main nonaromatic soot precursors formed during the decomposition of DPA, DIPA, and DMBA, respectively, and the associated reaction pathways are identified for each amine. Both theoretical methods predict that sooting tendency increases in the order DPA, DIPA, and DMBA, consistent with the experimentally measured trend in YSI. This work demonstrates that sooting tendencies and soot-relevant reaction pathways of fuels with unknown chemical kinetics can be identified efficiently through combined ReaxFF and QM simulations. Overall, predictions from ReaxFF simulations and QM calculations are consistent, in terms of fuel reactivity, major intermediates, and major nonaromatic soot precursors.

fuel decomposition↗
DOE OSTI2015

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C{sub 4}H{sub 4}N{sub 6}O{sub 5} Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derived EOS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Carbon diffusion in molten uranium: an ab initio molecular dynamics study

In this work we used ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT) and the projector-augmented wave (PAW) method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55±0.03 eV for carbon compared to 0.32±0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

Molecular dynamics computer simulation, Nuclear Pr↗