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NASA NTRSDate not supplied

REACTER: A Heuristic Method for Reactive Molecular Dynamics

REACTER (www.reacter.org) is a heuristic protocol that enables the simulation of complex reactions using atomistic molecular dynamics (MD) with a fixed-valence force field. Incorporating reactions into classical MD with this approach allows modeling of reactive systems over greatly-increased time scales, enabling systems to be modeled with MD that would not otherwise be feasible. One or more competing multi-step reactions or series of reactions can be invoked simultaneously. Special treatment can be applied to neighboring atoms to relax high energy configurations while the simulation progresses. The original version of REACTER, which was implemented in the open-source LAMMPS simulation package as fix bond/react, was only available for serial simulations. This work describes the expansion of fix bond/react for use in parallel simulations, as well as the addition of various new options, including deletion of reaction by-products, reversible reactions, and custom reaction constraints. These new capabilities are demonstrated through large-scale simulations (200,000+ atoms) of the polymerization of polystyrene and nylon 6,6. The morphologies of both polymers are analyzed after reaching >99% extent of polymerization. Finally, the newly-added reversible reactions feature is demonstrated by rupturing these highly-entangled systems under uniaxial strain by defining a chain scission reaction.

polymer simulations, molecular dynamics↗
NASA NTRSDate not supplied

CFD Simulation of Ignition Overpressure and Plume-Water Interaction in the SLS Scale Model Acoustics Test

The solid rocket boosters (SRBs) on the Space Launch System (SLS) generate powerful ignition overpressure (IOP) waves that can potentially damage the vehicle and surrounding ground structures. Based on historical Shuttle experience, the IOP will be mitigated by utilizing an IOP/Sound Suppression (SS) water system which sprays water in and around the SRB and RS-25 engine plumes. However, the complex multiphase physics of the resulting plume-water interaction can lead to undesirable effects, such as high velocity water spray onto the engine nozzles and SRB nozzle side loads. Prior to launch, insight into this environment can be achieved through scale model testing and predictive computational fluid dynamics (CFD) modeling. The Scale Model Acoustic Test (SMAT) was conducted at Marshall Space Flight Center to provide the data necessary to develop the SLS liftoff acoustic environments by using a 5% scale SLS vehicle, fully integrated with a scaled IOP/SS water system, mobile launcher (ML), and tower. NASA engineers have put forth significant effort in validating the Loci/CHEM-Real Fluids multiphase CFD solver on a wet hold down test from the SMAT series. In this paper, the IOP acoustics and plume-water interactions predicted by the CFD model are compared and validated against the experiment, enabling relatively inexpensive, rapid turnaround for multiphase launch environment analyses to support future flights and design evolutions of SLS and other launch vehicles.

Computational Fluid Dynamics↗
DOE OSTI2020

Platform for efficient large-scale storage and analysis of multi-omics data in plant and microbial systems (Final Technical Report)

Genomic variation at the sequence level fundamentally affects the phenotypic state of all organisms at all stages of development, while dynamic processes such as changes in the epigenome (e.g. DNA methylation state) and transcriptome regulate the specific phenotype expressed at any given state of development based upon that genomic variation. In plants, DNA methylation is a particularly important mechanism for both regulating transcriptomic expression and for management of genomic variations that could be deleterious to the organism due to the presence of active retrotransposons in plant genomes. While DNA methylation is heritable, it is also dynamic through a given plant’s development and life cycle, particularly during the development from seed to mature specimen suggesting variations in DNA methylation could be critical regulators of biologically and commercially important phenotypes such as time to flowering; in addition, plant DNA methylation is more complex than that of animals, with methylation of CHG and CHH trinucleotides evident in addition to the better-known CG methylation. The complexity of plant DNA methylation and its interplay with genomic sequence variation, transcriptomics and other epigenomic factors demand a storage and analysis framework that can cope with the complexity both within a single specimen and with analyses that span many individuals and even many species, such as attempts to extend models from model organisms to commercially relevant species. In addition to complexity, the rapid development and proliferation of sequencing technology has led to an explosion of data volume that conventional storage and analysis solutions will likely be unable to cope with in the long run. We proposed to study these with suitable distributed storage and computation and therefore for the application of cloud computing to biological analyses; integrate with existing data sources and compatible with virtually any interface use case, from fully automated shell scripts to notebooks and do all these at scale in this STTR grant.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1977

A wind tunnel technique for determining stability derivatives from cable mounted aeroelastic models

System identification techniques in common use for extracting stability derivatives from flight test data have been adapted for application to data obtained from aeroelastically-scaled flutter models flown in a wind tunnel on a cable mount system. The concept has been applied with reasonable success to data from rigid models of a Space Shuttle Orbiter and a fighter tested in the NASA Langley transonic dynamics tunnel. Further application of this technique should permit extraction of derivatives that include scaled flexibility effects, thereby obtaining additional information from the testing of expensive flutter models.

Bennett, R. M.↗
NASA NTRS2003

Various Numerical Applications on Tropical Convective Systems Using a Cloud Resolving Model

In recent years, increasing attention has been given to cloud resolving models (CRMs or cloud ensemble models-CEMs) for their ability to simulate the radiative-convective system, which plays a significant role in determining the regional heat and moisture budgets in the Tropics. The growing popularity of CRM usage can be credited to its inclusion of crucial and physically relatively realistic features such as explicit cloud-scale dynamics, sophisticated microphysical processes, and explicit cloud-radiation interaction. On the other hand, impacts of the environmental conditions (for example, the large-scale wind fields, heat and moisture advections as well as sea surface temperature) on the convective system can also be plausibly investigated using the CRMs with imposed explicit forcing. In this paper, by basically using a Goddard Cumulus Ensemble (GCE) model, three different studies on tropical convective systems are briefly presented. Each of these studies serves a different goal as well as uses a different approach. In the first study, which uses more of an idealized approach, the respective impacts of the large-scale horizontal wind shear and surface fluxes on the modeled tropical quasi-equilibrium states of temperature and water vapor are examined. In this 2-D study, the imposed large-scale horizontal wind shear is ideally either nudged (wind shear maintained strong) or mixed (wind shear weakened), while the minimum surface wind speed used for computing surface fluxes varies among various numerical experiments. For the second study, a handful of real tropical episodes (TRMM Kwajalein Experiment - KWAJEX, 1999; TRMM South China Sea Monsoon Experiment - SCSMEX, 1998) have been simulated such that several major atmospheric characteristics such as the rainfall amount and its associated stratiform contribution, the Qlheat and Q2/moisture budgets are investigated. In this study, the observed large-scale heat and moisture advections are continuously applied to the 2-D model. The modeled cloud generated from such an approach is termed continuously forced convection or continuous large-scale forced convection. A third study, which focuses on the respective impact of atmospheric components on upper Ocean heat and salt budgets, will be presented in the end. Unlike the two previous 2-D studies, this study employs the 3-D GCE-simulated diabatic source terms (using TOGA COARE observations) - radiation (longwave and shortwave), surface fluxes (sensible and latent heat, and wind stress), and precipitation as input for the Ocean mixed-layer (OML) model.

Shie, C.-L.↗
NASA NTRS2014

Seasonal Drought Prediction in East Africa: Can National Multi-Model Ensemble Forecasts Help?

The increasing food and water demands of East Africa's growing population are stressing the region's inconsistent water resources and rain-fed agriculture. As recently as in 2011 part of this region underwent one of the worst famine events in its history. Timely and skillful drought forecasts at seasonal scale for this region can inform better water and agro-pastoral management decisions, support optimal allocation of the region's water resources, and mitigate socio-economic losses incurred by droughts. However seasonal drought prediction in this region faces several challenges. Lack of skillful seasonal rainfall forecasts; the focus of this presentation, is one of those major challenges. In the past few decades, major strides have been taken towards improvement of seasonal scale dynamical climate forecasts. The National Centers for Environmental Prediction's (NCEP) National Multi-model Ensemble (NMME) is one such state-of-the-art dynamical climate forecast system. The NMME incorporates climate forecasts from 6+ fully coupled dynamical models resulting in 100+ ensemble member forecasts. Recent studies have indicated that in general NMME offers improvement over forecasts from any single model. However thus far the skill of NMME for forecasting rainfall in a vulnerable region like the East Africa has been unexplored. In this presentation we report findings of a comprehensive analysis that examines the strength and weakness of NMME in forecasting rainfall at seasonal scale in East Africa for all three of the prominent seasons for the region. (i.e. March-April-May, July-August-September and October-November- December). Simultaneously we also describe hybrid approaches; that combine statistical approaches with NMME forecasts; to improve rainfall forecast skill in the region when raw NMME forecasts lack in skill.

Shukla, Shraddhanand↗
NASA NTRS2015

Seasonal Drought Prediction in East Africa: Can National Multi-Model Ensemble Forecasts Help?

The increasing food and water demands of East Africa's growing population are stressing the region's inconsistent water resources and rain-fed agriculture. As recently as in 2011 part of this region underwent one of the worst famine events in its history. Timely and skillful drought forecasts at seasonal scale for this region can inform better water and agro-pastoral management decisions, support optimal allocation of the region's water resources, and mitigate socio-economic losses incurred by droughts. However seasonal drought prediction in this region faces several challenges. Lack of skillful seasonal rainfall forecasts; the focus of this presentation, is one of those major challenges. In the past few decades, major strides have been taken towards improvement of seasonal scale dynamical climate forecasts. The National Centers for Environmental Prediction's (NCEP) National Multi-model Ensemble (NMME) is one such state-of-the-art dynamical climate forecast system. The NMME incorporates climate forecasts from 6+ fully coupled dynamical models resulting in 100+ ensemble member forecasts. Recent studies have indicated that in general NMME offers improvement over forecasts from any single model. However thus far the skill of NMME for forecasting rainfall in a vulnerable region like the East Africa has been unexplored. In this presentation we report findings of a comprehensive analysis that examines the strength and weakness of NMME in forecasting rainfall at seasonal scale in East Africa for all three of the prominent seasons for the region. (i.e. March-April-May, July-August-September and October-November- December). Simultaneously we also describe hybrid approaches; that combine statistical approaches with NMME forecasts; to improve rainfall forecast skill in the region when raw NMME forecasts lack in skill.

Shukla, Shraddhanand↗
DOE OSTI2020

A long short-term memory embedding for hybrid uplifted reduced order models

In this paper, we introduce an uplifted reduced order modeling (UROM) approach through the integration of standard projection based methods with long short-term memory (LSTM) embedding. Our approach has three modeling layers or components. In the first layer, we utilize an intrusive projection approach to model dynamics represented by the largest modes. The second layer consists of an LSTM model to account for residuals beyond this truncation. This closure layer refers to the process of including the residual effect of the discarded modes into the dynamics of the largest scales. However, the feasibility of generating a low rank approximation tails off for higher Kolmogorov n -width systems due to the underlying nonlinear processes. The third uplifting layer, called super-resolution, addresses this limited representation issue by expanding the span into a larger number of modes utilizing the versatility of LSTM. Therefore, our model integrates a physics-based projection model with a memory embedded LSTM closure and an LSTM based super-resolution model. In several applications, we exploit the use of Grassmann manifold to construct UROM for unseen conditions. We performed numerical experiments by using the Burgers and Navier-Stokes equations with quadratic nonlinearity. Finally, our results show robustness of the proposed approach in building reduced order models for parameterized systems and confirm the improved trade-off between accuracy and efficiency.

42 ENGINEERING↗
DOE OSTI2026

Neutron spin echo spectroscopy

Neutron spin echo (NSE) spectroscopy is a powerful technique used to probe the internal dynamics and diffusion processes within matter, allowing researchers to quantify how materials respond to changes in external conditions. To fully understand the bulk properties of a material, it is often crucial to investigate dynamic processes occurring on nanometre length scales and nanosecond timescales. NSE spectroscopy provides an exceptional capability to measure such dynamics across a broad spectrum of condensed matter systems, ranging from proteins and quantum magnets to catalysts. In this Primer, we present an overview of NSE spectroscopy, highlighting the instruments used, methods of data collection and representative applications in both soft-matter and hard-matter sciences.

Czakkel, Orsolya [Institut Max von Laue-Paul Lange↗
DOE OSTI2021

Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales

Large-scale molecular dynamics (MD) simulations were carried out to investigate the shock-induced evolution of microstructure in Fe-based systems comprising single-crystal and layered Cu/Fe alloys with a distribution of interfaces. The shock compression of pure single-crystal Fe oriented along [110] above a threshold pressure results in a BCC (α)→HCP (ε) phase transformation behavior that generates a distribution of ε phase variants in the phase transformed region of the microstructure behind the shock front. The propagation of the release wave through a phase transformed ε phase causes a reverse ε→α phase transformation and renders a distribution of twins for the [110] oriented Fe that serve as void nucleation sites during spall failure. The simulations reveal that the α→ε→α transformation-induced twinning for shock loading along the [110] direction is due to a dominant ε phase variant formed during compression that rotates on the arrival of the release wave followed by a reverse phase transformation to twins in the α phase. The modifications in the evolution of the ε phase variants and twins in Fe behavior are also studied for Cu–Fe layered microstructures due to the shock wave interactions with the Cu/Fe interfaces using a newly constructed Cu–Fe alloy potential. Here, the MD simulations suggest that interfaces affect the observed variants during shock compression and, hence, distributions of twins during shock release that affects the void nucleation stresses in the Fe phase of Cu/Fe microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Size-dependent errors in real-time electron density propagation

Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree–Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within the adiabatic approximation are known to produce inaccurate evolution of the electron density away from the ground state in model systems, leading to large errors in charge transfer and erroneous shifting of peaks in absorption spectra. Given the poor performance of these methods with small model systems and the widespread use of the methods with larger molecular and material systems, here we bridge the gap in our understanding of these methods and examine the size-dependence of errors in RT density propagation. We analyze the performance of RT density propagation for systems of increasing size during the application of a continuous resonant field to induce Rabi-like oscillations, during charge-transfer dynamics, and for peak shifting in simulated absorption spectra. We find that the errors in the electron dynamics are indeed size dependent for these phenomena, with the largest system producing the results most aligned with those expected from linear response theory. The results suggest that although the RT-TDHF and RT-TDDFT methods may produce severe errors for model systems, the errors in charge transfer and resonantly driven electron dynamics may be much less significant for more realistic, large-scale molecules and materials.

Chemistry↗
DOE OSTI2025

Particle acceleration during classical phase transitions on a spherical lattice

Abstract When compressed, certain lattices undergo phase transitions that may allow nuclei to gain significant kinetic energy. To explore the dynamics of this phenomenon, we develop a methodology to study Coulomb coupled N -body systems constrained to a sphere, as in the Thomson problem. We initialize N total Boron nuclei as point particles on the surface of the sphere, allowing them to equilibrate via Coulomb scattering with a viscous damping term. To simulate a phase transition, we remove N rm particles, forcing the system to rearrange into a new equilibrium. With this model, we consider the Thomson problem as a dynamical system, providing a framework to explore how non-zero temperature affects structural imperfections in Thomson minima. We develop a scaling relation for the average peak kinetic energy attained by a single particle as a function of N and N rm . For certain values of N , we find an order of magnitude energy gain when increasing N rm from 1 to 6. The model may help to design a lattice that maximizes the energy output.

Bachmann, Aidan M. (ORCID:0000000294706404)↗
DOE OSTI2024

Static metrology of the meter-scale deformable heliostat

This paper describes a heliostat metrology system which is developed based on deflectometry, utilizing a static perforated panel instead of conventional dynamic monitor displays to provide incident rays. The developed method is named static screen deflectometry (SSD). This robust and scalable method is especially valuable for outdoor tests of large reflectors used in concentrating solar-thermal power (CSP) systems. The developed method has been successfully demonstrated on a 2.4 𝑚 × 3.3 𝑚 float glass deformable reflector bent to focus sunlight at 113 𝑚 distance throughout a day. From images obtained from a camera at 50𝑚 distance, the reflector surface was measured to an accuracy of less than 1 𝑚𝑟𝑎𝑑 rms slope error in the full test scope.

14 SOLAR ENERGY↗
NASA NTRS1971

Calibration of propulsion simulation nozzles for space shuttle booster and orbiter models for the abort/separation staging experimental program

An experimental program to determine the power-on aerodynamic flight characteristics of the booster and orbiter vehicles during the abort separation maneuver is reported. An essential contribution to such a test program is the gas dynamic simulation of the size and shape of the plumes emitting from the full-scale orbiter and booster main propulsion systems. The two major effects of the plume which must be simulated are: the interaction of the plume with the external flow field, and the direct impingement of the plumes on surfaces which are enveloped by the plume. To accomplish the objective of correct plume simulation, the similarity parameters developed by Herron and the requirement to match momentum flux per unit area between the model and the full-scale systems, were applied to the orbiter and booster propulsion systems.

Baker, L. R., Jr.↗
NASA NTRS1975

A comparison of observed and simulated properties of sudden stratospheric warmings

Review of observational data and dynamical numerical simulations of stratospheric warmings. Classes of warmings, major and minor (major if poleward movement of planetary-scale thermal systems entails reversal of polar circulation at 10 mb or below), trajectories of warm cells, vertical and horizontal scale of warm-air systems, the time-scale of warming, initial zonal flow conditions prior to a warming, circulation reversals, and details of the energy budget before and after a warming are discussed. The 1963 and 1973 types of warmings are contrasted: the strong baroclinic conversion of eddy potential to eddy kinetic energy was not repeated in the latter, but both events were preceded by very large fluxes from the troposphere. Numerical model simulations by various authors are compared and evaluated.

Quiroz, R. S.↗
NASA NTRS1991

A dynamic analysis of the radiation excitation from the activation of a current collecting system in space

Current collecting systems moving in the ionosphere will induce electromagnetic wave radiation. The commonly used static analysis is incapable of studying the situation when such systems undergo transient processes. A dynamic analysis has been developed, and the radiation excitation processes are studied. This dynamic analysis is applied to study the temporal wave radiation from the activation of current collecting systems in space. The global scale electrodynamic interactions between a space-station-like structure and the ionospheric plasma are studied. The temporal evolution and spatial propagation of the electric wave field after the activation are described. The wave excitations by tethered systems are also studied. The dependencies of the temporal Alfven wave and lower hybrid wave radiation on the activation time and the space system structure are discussed. It is shown that the characteristics of wave radiation are determined by the matching of two sets of characteristic frequencies, and a rapid change in the current collection can give rise to substantial transient radiation interference. The limitations of the static and linear analysis are examined, and the condition under which the static assumption is valid is obtained.

Wang, J.↗
NASA NTRS1993

Research on the structural dynamics verification of flexible spacecraft

Langley spacecraft structural dynamics research based on a broad range of experimental and analytical studies, which contributed to the technology base for designing and building advanced spacecraft structures, is reviewed. It is concluded that considerable progress has been made toward developing the scale model technology for validating mathematical models used to predict the on-orbit dynamic behavior of spacecraft structures. Advanced suspension systems for testing models of spacecraft as well as feasibility of using modal data to detect damage in truss-type structures were demonstrated.

Kvaternik, Raymond G.↗
NASA NTRS2001

NASA Exhibits

A series of NASA presentations for the Supercomputing 2001 conference are summarized. The topics include: (1) Mars Surveyor Landing Sites "Collaboratory"; (2) Parallel and Distributed CFD for Unsteady Flows with Moving Overset Grids; (3) IP Multicast for Seamless Support of Remote Science; (4) Consolidated Supercomputing Management Office; (5) Growler: A Component-Based Framework for Distributed/Collaborative Scientific Visualization and Computational Steering; (6) Data Mining on the Information Power Grid (IPG); (7) Debugging on the IPG; (8) Debakey Heart Assist Device: (9) Unsteady Turbopump for Reusable Launch Vehicle; (10) Exploratory Computing Environments Component Framework; (11) OVERSET Computational Fluid Dynamics Tools; (12) Control and Observation in Distributed Environments; (13) Multi-Level Parallelism Scaling on NASA's Origin 1024 CPU System; (14) Computing, Information, & Communications Technology; (15) NAS Grid Benchmarks; (16) IPG: A Large-Scale Distributed Computing and Data Management System; and (17) ILab: Parameter Study Creation and Submission on the IPG.

Deardorff, Glenn↗