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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins

Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.

Orientational energy landscapes, Rotational dynami↗
NASA NTRS1991

Ground test program for a full-size solar dynamic heat receiver

Test hardware, facilities, and procedures were developed to conduct ground testing of a full size, solar dynamic heat receiver in a partially simulated, low Earth orbit environment. The heat receiver was designed to supply 102 kW of thermal energy to a helium and xenon gas mixture continuously over a 94 minute orbit, including up to 36 minutes of eclipse. The purpose of the test program was to quantify the receiver thermodynamic performance, its operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber using liquid nitrogen cold shrouds and an aperture cold plate. Special test equipment were designed to provide the required ranges in interface boundary conditions that typify those expected or required for operation as part of the solar dynamic power module on the Space Station Freedom. The support hardware includes an infrared quartz lamp heater with 30 independently controllable zones and a closed Brayton cycle engine simulator to circulate and condition the helium xenon gas mixture. The test article, test support hardware, facilities, and instrumentation developed to conduct the ground test program are all described.

Sedgwick, L. M.↗
NASA NTRS1991

Implementation of 3-D isoparametric finite elements on supercomputer for the formulation of recursive dynamical equations of multi-body systems

A computational algorithmic procedure is developed and implemented for the dynamic analysis of a multibody system with rigid/flexible interconnected bodies. The algorithm takes into consideration the large rotation/translation and small elastic deformations associated with the rigid-body degrees of freedom and the flexibility of the bodies in the system respectively. Versatile three-dimensional isoparametric brick elements are employed for the modeling of the geometric configurations of the bodies. The formulation of the recursive dynamical equations of motion is based on the recursive Kane's equations, strain energy concepts, and the techniques of component mode synthesis. In order to minimize CPU-intensive matrix multiplication operations and speed up the execution process, the concepts of indexed arrays is utilized in the formulation of the equations of motion. A spin-up maneuver of a space robot with three flexible links carrying a solar panel is used as an illustrative example.

Shareef, N. H.↗
NASA NTRS2000

Coupled Thermo-Mechanical Analyses of Dynamically Loaded Rubber Cylinders

A procedure that models coupled thermo-mechanical deformations of viscoelastic rubber cylinders by employing the ABAQUS finite element code is described. Computational simulations of hysteretic heating are presented for several tall and short rubber cylinders both with and without a steel disk at their centers. The cylinders are compressed axially and are then cyclically loaded about the compressed state. The non-uniform hysteretic heating of the rubber cylinders containing a steel disk is presented. The analyses performed suggest that the coupling procedure should be considered for further development as a design tool for rubber degradation studies.

Johnson, Arthur R.↗
NASA NTRS1991

Ground test program for a full-size solar dynamic heat receiver

Test hardware, facilities, and procedures were developed to conduct ground testing of a full-size, solar dynamic heat receiver in a partially simulated, low earth orbit environment. The heat receiver was designed to supply 102 kW of thermal energy to a helium and xenon gas mixture continuously over a 94 minute orbit, including up to 36 minutes of eclipse. The purpose of the test program was to quantify the receiver thermodynamic performance, its operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber using liquid nitrogen cold shrouds and an aperture cold plate. Special test equipment was designed to provide the required ranges in interface boundary conditions that typify those expected or required for operation as part of the solar dynamic power module on the Space Station Freedom. The support hardware includes an infrared quartz lamp heater with 30 independently controllable zones and a closed-Brayton cycle engine simulator to circulate and condition the helium-xenon gas mixture. The test article, test support hardware, facilities, and instrumentation developed to conduct the ground test program are all described.

Sedgwick, L. M.↗
NASA NTRS1994

Global Asymptotic Behavior of Iterative Implicit Schemes

The global asymptotic nonlinear behavior of some standard iterative procedures in solving nonlinear systems of algebraic equations arising from four implicit linear multistep methods (LMMs) in discretizing three models of 2 x 2 systems of first-order autonomous nonlinear ordinary differential equations (ODEs) is analyzed using the theory of dynamical systems. The iterative procedures include simple iteration and full and modified Newton iterations. The results are compared with standard Runge-Kutta explicit methods, a noniterative implicit procedure, and the Newton method of solving the steady part of the ODEs. Studies showed that aside from exhibiting spurious asymptotes, all of the four implicit LMMs can change the type and stability of the steady states of the differential equations (DEs). They also exhibit a drastic distortion but less shrinkage of the basin of attraction of the true solution than standard nonLMM explicit methods. The simple iteration procedure exhibits behavior which is similar to standard nonLMM explicit methods except that spurious steady-state numerical solutions cannot occur. The numerical basins of attraction of the noniterative implicit procedure mimic more closely the basins of attraction of the DEs and are more efficient than the three iterative implicit procedures for the four implicit LMMs. Contrary to popular belief, the initial data using the Newton method of solving the steady part of the DEs may not have to be close to the exact steady state for convergence. These results can be used as an explanation for possible causes and cures of slow convergence and nonconvergence of steady-state numerical solutions when using an implicit LMM time-dependent approach in computational fluid dynamics.

Yee, H. C.↗
DOE OSTI2023

Modeling the aqueous interface of amorphous TiO 2 using deep potential molecular dynamics

Amorphous titanium dioxide (a-TiO 2 ) is widely used as a coating material in applications such as electrochemistry and self-cleaning surfaces where its interface with water has a central role. However, little is known about the structures of the a-TiO 2 surface and aqueous interface, particularly at the microscopic level. In this work, we construct a model of the a-TiO 2 surface via a cut-melt-and-quench procedure based on molecular dynamics simulations with deep neural network potentials (DPs) trained on density functional theory data. After interfacing the a-TiO 2 surface with water, we investigate the structure and dynamics of the resulting system using a combination of DP-based molecular dynamics (DPMD) and ab initio molecular dynamics (AIMD) simulations. Both AIMD and DPMD simulations reveal that the distribution of water on the a-TiO 2 surface lacks distinct layers normally found at the aqueous interface of crystalline TiO 2 , leading to an ~10 times faster diffusion of water at the interface. Bridging hydroxyls (Ti 2 –O b H) resulting from water dissociation decay several times more slowly than terminal hydroxyls (Ti–O w H) due to fast Ti–O w H 2 → Ti–O w H proton exchange events. These results provide a basis for a detailed understanding of the properties of a-TiO 2 in electrochemical environments. Moreover, the procedure of generating the a-TiO 2 -interface employed here is generally applicable to studying the aqueous interfaces of amorphous metal oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Improved Computation of Dynamic Stresses

Method combining modified computational procedure with preprocessing and postprocessing program yields additional data and reduces time and cost of using DYNRE1 module of STARDYNE computer program to compute distributions of stresses in machinery under dynamic loads.

Ghosh, Tarun K.↗
NASA NTRS1990

Radiative transfer in the dynamic atmospheres of long period variable stars

An iterative procedure is presented for determining the thermal structure and dynamics of Mira-type stellar atmospheres, where the non-LTE radiative transfer code PANDORA is used in conjunction with the Bowen hydrodynamics code of Iowa State University. Preliminary results are reported for an atmospheric model of a pulsating AGB star of 1 solar mass, 240 solar radii, Teff = 3000 K, and a period of 320 days. At the present time, H, H(-), Mg I, and Mg II radiative transfer calculations have been completed and synthetic spectra are shown for H-alpha. The radiative transfer calculations demonstrate that cooling in the innermost shock of the original Bowen model is underestimated due to the omission of various hydrogen transitions. These initial results suggest that the main shock of the Bowen models are too hot and/or too deep.

Luttermoser, Donald G.↗
NASA NTRS1976

Stability of interconnected dynamical systems described on Banach spaces

New stability results for a large class of interconnected dynamical systems (also called composite systems or large scale systems) described on Banach spaces are established. In the present approach, the objective is always the same: to analyze large scale systems in terms of their lower order and simpler subsystems and in terms of their interconnecting structure. The present results provide a systematic procedure of analyzing hybrid dynamical systems (i.e., systems that are described by a mixture of different types of equations). To demonstrate the method of analysis advanced, two specific examples are considered.

Rasmussen, R. D.↗
NASA NTRS1990

Dynamic fracture responses of alumina and two ceramic composites

A hybrid experimental-numerical procedure was used to characterize the dynamic fracture response of Al2O3 and TiB2-particulate/SiC-matrix and SiC-whisker/Al2O3-matrix composites. Unlike metals and polymers, dynamic arrest stress intensity factors (SIFs) did not exist in the monolithic ceramics and the two ceramic composites considered. Thus a running crack in these materials cannot be arrested by lowering the driving force, i.e., the dynamic SIF. Fractography study of the alumina specimens showed that the area of transgranular failure varied from about 3 percent to about 16 percent for rapid crack extensions in statically and impact loaded specimens, respectively. The influence of kinematic constraints which enforces transgranular flat crack extension, despite the higher fracture energy of transgranular fracture, is discussed.

Yang, Kwan-Ho↗
NASA NTRS1978

Results of piloted simulator studies of fighter aircraft at high angles of attack

The experience gained at the NASA Langley Research Center during the application of simulator techniques to high angle of attack flight conditions for several current fighters is discussed. The discussion includes (1) the simulator hardware, (2) requirements for static and dynamic aerodynamic data inputs, (3) evaluation procedures, (4) correlation with flight, and (5) the effects of dynamic stability parameters. Results obtained with the simulator technique have correlated well with flight test experience, resulting in early identification of potential problems, identification of critical flight conditions, and solutions to various deficiencies in stability and control characteristics. Dynamic stability parameters, results indicate that certain parameters can have a large influence on the flying qualities and tactical effectiveness of fighters at high angles of attack.

Chambers, J. R.↗
NASA NTRS1985

The effects of type of knowledge upon human problem solving in a process control task

The question of what the operator of a dynamic system needs to know was investigated in an experiment using PLANT, a simulation of a generic dynamic production process. Knowledge of PLANT was manipulated via different types of instruction, so that four different groups were created: (1) minimal instructions only; (2) minimal instructions and guidelines for operation (procedures); (3) minimal instructions and dynamic relationships (principles); and (4) minimal instructions, and procedures, and principles. Subjects controlled PLANT in a variety of situations which required maintaining production while also diagnosing familiar and unfamiliar failures. Despite the fact that these manipulations resulted in differences in subjects' Knowledge, as assessed via a written test at the end of the experiment, instructions had no effect upon achievement of the primary goal of production, or upon subjects' ability to diagnose unfamiliar failures. However, those groups receiving procedures controlled the system in a more stable manner. Possible reasons for the failure to find an effect of principles are presented, and the implications of these results for operator training and aiding are discussed.

Morris, N. M.↗
DOE OSTI2020

Near conformal perturbation theory in SYK type models

We present a systematic procedure to extract the dynamics of the low energy soft mode in SYK type models with a single energy scale J and emergent reparametrization symmetry in the IR. This is given in the framework of the perturbative scheme of arXiv:1608.07567 based on a specific (off-shell) breaking of conformal invariance in the UV, adjusted to yield the exact large-N saddle point. While this breaking term formally vanishes on-shell, it has a non-trivial effect on correlation functions and the effective action. In particular, it leads to the Schwarzian action with a specific coupling to bi-local matter. The method is applied to the evaluation of O(1) corrections to the correlation function of bi-locals. As a byproduct we confirm precise agreement with the explicit, symmetry breaking procedure. We provide a verification in the large q limit (Liouville theory), where the correlators can be calculated exactly at all length scales. In this case, our scheme illuminates how the enhanced O(J) and the subleading O(1) contributions originate from the Schwarzian dynamics of the soft mode and its interaction with h = 2 (bi-local) matter.

1/N expansion↗
NASA NTRS2000

Computer Modeling of Real-Time Dynamic Lighting

Space Station tasks involve procedures that are very complex and highly dependent on the availability of visual information. In many situations, cameras are used as tools to help overcome the visual and physical restrictions associated with space flight. However, these cameras are effected by the dynamic lighting conditions of space. Training for these is conditions is necessary. The current project builds on the findings of an earlier NRA funded project, which revealed improved performance by humans when trained with computer graphics and lighting effects such as shadows and glare.

Maida, James C.↗