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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

A residual flexibility approach to multibody dynamics

Many complex systems can be modeled as a collection of interacting bodies, where the relative motion of the bodies may be large. The dynamics of such systems are simulated using multibody dynamic formulations. Many of these treat each body as a rigid component, but recently the flexibility of the components has been incorporated. This paper presents a residual flexibility formulation of the multibody dynamics problem. The formulation is very simple and offers great computational efficiency since it treats each body as a free structure in space, interacting with other bodies only through interface forces. Each body's accelerations can be solved independently, as can each set of interface forces. We have applied the technique successfully to several special applications, and the initial implementation in a general mechanisms code has given excellent results in comparison to a direct finite element representation of flexibility.

Blelloch, Paul A.↗
NASA NTRS1993

Horizontal stresses induced by vertical processes in planetary lithospheres

Understanding the state of stress in the elastic lithosphere is of fundamental importance for planetary geophysics, as it is the link between the observed geologic structures on the surface and the processes which form and modify these structures. As such, it can provide valuable constraints for the difficult problem of determining interior structure and processes. On the Earth, most large scale, organized deformation can be related to lateral tectonics associated with plate dynamics; however, the tectonics on many extraterrestrial bodies (such as the Moon, Mars, and most of the outer-planet satellites) appears to be primarily vertical in nature, and the horizontal stresses induced by vertical motions and loads are expected to dominate the deformation of their lithospheres. The largest stress contributions from vertical loading come from the flexure of the lithosphere, which induces both bending moments and membrane stresses. We are concerned here only with nonflexural changes in the state of stress induced by processes such as sedimentary and volcanic deposition, erosional denudation, and changes in the thermal gradient that induce uplift or subsidence. This analysis is important both for evaluating stresses for specific regions in which the vertical stress history can be estimated, as well as for applying the proper loading conditions to global stress models. It is also of interest for providing a reference state of stress for interpreting stress measurements in the crust of the Earth.

Banerdt, W. B.↗
DOE OSTI2021

Reexamining the variational two-particle reduced density matrix for nuclear systems

We report that in most nuclear many-body methods, observables are calculated using many-body wave functions explicitly. The variational two-particle reduced density matrix method is one of the few exceptions to the rule. Ground-state energies of both closed-shell and open-shell nuclear systems can indeed be evaluated by minimizing a constrained linear functional of the two-particle reduced density matrix. However, it has virtually never been used in nuclear theory, because nuclear ground states were found to be well overbound, contrary to those of atoms and molecules. Consequently, we introduced new constraints in the nuclear variational two-particle reduced density matrix method, developed recently for atomic and molecular systems. Our calculations then show that this approach can provide a proper description of nuclear systems where only valence neutrons are included. For the nuclear systems where both neutrons and protons are active, however, the energies obtained with the variational two-particle reduced density matrix method are still overbound. The possible reasons for the noticed discrepancies and solutions to this problem will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations

We present OpenAWSEM and Open3SPN2, new cross-compatible implementations of coarse-grained models for protein (AWSEM) and DNA (3SPN2) molecular dynamics simulations within the OpenMM framework. These new implementations retain the chemical accuracy and intrinsic efficiency of the original models while adding GPU acceleration and the ease of forcefield modification provided by OpenMM’s Custom Forces software framework. By utilizing GPUs, we achieve around a 30-fold speedup in protein and protein-DNA simulations over the existing LAMMPS-based implementations running on a single CPU core. We showcase the benefits of OpenMM’s Custom Forces framework by devising and implementing two new potentials that allow us to address important aspects of protein folding and structure prediction and by testing the ability of the combined OpenAWSEM and Open3SPN2 to model protein-DNA binding. The first potential is used to describe the changes in effective interactions that occur as a protein becomes partially buried in a membrane. We also introduced an interaction to describe proteins with multiple disulfide bonds. Using simple pairwise disulfide bonding terms results in unphysical clustering of cysteine residues, posing a problem when simulating the folding of proteins with many cysteines. We now can computationally reproduce Anfinsen’s early Nobel prize winning experiments by using OpenMM’s Custom Forces framework to introduce a multi-body disulfide bonding term that prevents unphysical clustering. Our protein-DNA simulations show that the binding landscape is funneled towards structures that are quite similar to those found using experiments. In summary, this paper provides a simulation tool for the molecular biophysics community that is both easy to use and sufficiently efficient to simulate large proteins and large protein-DNA systems that are central to many cellular processes. These codes should facilitate the interplay between molecular simulations and cellular studies, which have been hampered by the large mismatch between the time and length scales accessible to molecular simulations and those relevant to cell biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Lieb-Robinson Bounds with Exponential-in-Volume Tails

Lieb-Robinson bounds demonstrate the emergence of locality in many-body quantum systems. Intuitively, Lieb-Robinson bounds state that, with local or exponentially decaying interactions, the correlation that can be built up between two sites separated by distance 𝑟 after a time 𝑡 decays as exp (𝑣⁢𝑡 −𝑟), where 𝑣 is the emergent Lieb-Robinson velocity. In many problems, it is important to also capture how much of an operator grows to act on 𝑟 𝑑 sites in 𝑑 spatial dimensions. Perturbation theory and cluster expansion methods suggest that, at short times, these volume-filling operators are suppressed as exp (−𝑟 𝑑 ). We confirm this intuition, showing that, for 𝑟 >𝑣⁢𝑡, the volume-filling operator is suppressed by exp (−(𝑟−𝑣⁢𝑡) 𝑑 /(𝑣⁢𝑡) 𝑑−1 ). This closes a conceptual and practical gap between the cluster expansion and the Lieb-Robinson bound. We then present two very different applications of this new bound. Firstly, we obtain improved bounds on the classical computational resources necessary to simulate many-body dynamics with error tolerance 𝜀 for any finite time 𝑡: as 𝜀 becomes sufficiently small, only 𝜀 −O⁡(𝑡 𝑑−1 ) resources are needed. A protocol that likely saturates this bound is given. Secondly, we prove that disorder operators have volume-law suppression near the “solvable (Ising) point” in quantum phases with spontaneous symmetry breaking, which implies a new diagnostic for distinguishing many-body phases of quantum matter.

computational complexity↗
DOE OSTI2020

Ground state wave functions for single-band Hubbard models from the Gutzwiller conjugate gradient minimisation theory

The Gutzwiller conjugate gradient minimisation (GCGM) theory is an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. Previous applications of GCGM provides satisfying accuracy of ground-state energy of Hubbard models. In the current work, we address the problem of whether the obtained wave function is a good approximation for the true ground state by comparing the correlation functions with the benchmark data. Additionally, our results confirms the accuracy of the reproduced ground state of the regular Hubbard model, but with some exception for the frustrated Hubbard model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Rare Event Sampling Improves Mercury Instability Statistics

Due to the chaotic nature of planetary dynamics, there is a non-zero probability that Mercury's orbit will become unstable in the future. Previous efforts have estimated the probability of this happening between 3 and 5 billion years in the future using a large number of direct numerical simulations with an N-body code, but were not able to obtain accurate estimates before 3 billion years in the future because Mercury instability events are too rare. In this paper we use a new rare-event sampling technique, Quantile Diffusion Monte Carlo (QDMC), to estimate that the probability of a Mercury instability event in the next 2 billion years is approximately 10 –4 in the REBOUND N-body code. We show that QDMC provides unbiased probability estimates at a computational cost of up to 100 times less than direct numerical simulation. QDMC is easy to implement and could be applied to many problems in planetary dynamics in which it is necessary to estimate the probability of a rare event.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Optical Navigation Attitude Estimation and Calibration Performance Improvement using Outlier Rejection

Spacecraft optical navigation (OpNav) systems process a sequence of images of celestial bodies against a starfield background to estimate the position and velocity of the vehicle. While attitude is sometimes available from an onboard star tracker, it is often desirable to recognize the background stars in the OpNav images to better align the image. While many image processing algorithms exist for finding stars, efficiency and reliability remain key issues in the presence of extended bodies(e.g. the Moon, Earth), especially when attempting to solve the full lost-in-space problem. Some star outliers(stars identified with high residuals)could appear in the camera field of view, however using them in the attitude estimation or camera calibration would lead to less accurate results. Therefore, we require new and robust approaches to remove these outliers before any further processing. The emphasis of the work is on developing a simple and robust iterative technique to detect and reject the outliers which could be found in any frame during the lost in space attitude determination or during the camera calibration. These outliers are determined based on the residuals of the centroids of the detected stars and the corresponding location using the star catalog. If the residuals exceed a predetermined threshold value, the object will be detected as an outlier and will be removed before another attitude determination and calibration iteration is performed. The performance for both attitude determination and on-orbit camera calibration are improved by an almost two-fold increase in accuracy when applying this outlier rejection technique.

OpNav↗
DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Parallel aeroelastic computations for wing and wing-body configurations

The objective of this research is to develop computationally efficient methods for solving fluid-structural interaction problems by directly coupling finite difference Euler/Navier-Stokes equations for fluids and finite element dynamics equations for structures on parallel computers. This capability will significantly impact many aerospace projects of national importance such as Advanced Subsonic Civil Transport (ASCT), where the structural stability margin becomes very critical at the transonic region. This research effort will have direct impact on the High Performance Computing and Communication (HPCC) Program of NASA in the area of parallel computing.

Byun, Chansup↗
DOE OSTI2024

Assessing Ground State Energy of Molecules and Energy Profile of the NH3 Capturing CO2 System Using the Quantum Computing Algorithms

Molecule size correlates with the number of electrons on electronic energies and strength of anharmonicity on vibrational properties, however, it is challenging to address using classical computing. In this study, variational quantum eigensolver (VQE) algorithm was implemented on a quantum simulator to quantify electronic and vibrational energies and reaction pathways of CO2 + NH3 = NH2COOH. The VQE-based Hartree-Fock-Embedding algorithm was adopted to benchmark electronic energies for a series of molecules (doi.org/10.1063/5.0188249) and quantify the reaction energy profile of the CO2 capture reaction (doi.org/10.1116/5.0137750). The generated reaction profile is in good agreement with the classical high-level Coupled-Cluster-Singles-and-Doubles (CCSD) results. The quantum computing algorithm also helps enhance the calculation of vibrational ground-state energies by considering the many-body coupling using the Vibrational Self-Consistent Field method, providing results for CO2 and NH3 molecules with accuracy comparable to the direct diagonalization method. Our approach indicates quantum computing can be applied to solve practical problems.

Lee, Yueh-Lin↗
NASA NTRS1926

A resume of the advances in theoretical aeronautics made by Max M. Munk

In order to apply profitably the mathematical methods of hydrodynamics to aeronautical problems, it is necessary to make simplifications in the physical conditions of the latter. To begin with, it is allowable in many problems, as Prandtl has so successfully shown, to treat the air as having constant density and as free of viscosity. But this is not sufficient. It is also necessary to specify certain shapes for the solid bodies whose motion through the air is discussed, shapes suggested by the actual solids - airships or airfoils - it is true, but so chosen that they lead to solvable problems. In a valuable paper presented by Dr. Max M. Munk, of the National Advisory Committee for Aeronautics, Washington, to the Delft Conference in April, 1924, these necessary simplifying assumptions are discussed in detail. It is the purpose of the present paper to present in as simple a manner as possible some of the interesting results obtained by Dr. Munk's methods.

Ames, Joseph S↗
NASA NTRS2005

Exploring Diverse Data Sets and Developing New Theories and Ideas With Project Integration Architecture

The development of new ideas is the essence of scientific research. This is frequently done by developing models of physical processes and comparing model predictions with results from experiments. With models becoming ever more complex and data acquisition systems becoming more powerful, the researcher is burdened with wading through data ranging in volume up to a level of many terabytes and beyond. These data often come from multiple, heterogeneous sources and usually the methods for searching through it are at or near the manual level. In addition, current documentation methods are generally limited to researchers pen-and-paper style notebooks. Researchers may want to form constraint-based queries on a body of existing knowledge that is, itself, distributed over many different machines and environments and from the results of such queries then spawn additional queries, simulations, and data analyses in order to discover new insights into the problem being investigated. Currently, researchers are restricted to working within the boundaries of tools that are inefficient at probing current and legacy data to extend the knowledge of the problem at hand and reveal innovative and efficient solutions. A framework called the Project Integration Architecture is discussed that can address these desired functionalities.

Benyo, Theresa L.↗
NASA NTRS1971

Consumer product safety: A systems problem

The manufacturer, tester, retailer, consumer, repairer disposer, trade and professional associations, national and international standards bodies, and governments in several roles are all involved in consumer product safety. A preliminary analysis, drawing on system safety techniques, is utilized to distinguish the inter-relations of these many groups and the responsibilities that they are or could take for product safety, including the slow accident hazards as well as the more commonly discussed fast accident hazards. The importance of interactive computer aided information flow among these groups is particularly stressed.

Carl C. Clark↗
NASA NTRS1998

Computational Modeling of Semiconductor Dynamics at Femtosecond Time Scales

The main objective of the Joint-Research Interchange NCC2-5149 was to develop computer codes for accurate simulation of femtosecond pulse propagation in semiconductor lasers and semiconductor amplifiers [I]. The code should take into account all relevant processes such as the interband and intraband carrier relaxation mechanisms and the many-body effects arising from the Coulomb interaction among charge carriers [2]. This objective was fully accomplished. We made use of a previously developed algorithm developed at NASA Ames [3]-[5]. The new algorithm was tested on several problems of practical importance. One such problem was related to the amplification of femtosecond optical pulses in semiconductors. These results were presented in several international conferences over a period of three years. With the help of a postdoctoral fellow, we also investigated the origin of instabilities that can lead to the formation of femtosecond pulses in different kinds of lasers. We analyzed the occurrence of absolute instabilities in lasers that contain a dispersive host material with third-order nonlinearities. Starting from the Maxwell-Bloch equations, we derived general multimode equations to distinguish between convective and absolute instabilities. We find that both self-phase modulation and intensity-dependent absorption can dramatically affect the absolute stability of such lasers. In particular, the self-pulsing threshold (the so-called second laser threshold) can occur at few times the first laser threshold even in good-cavity lasers for which no self-pulsing occurs in the absence of intensity-dependent absorption. These results were presented in an international conference and published in the form of two papers.

Agrawal, Govind P.↗
NASA NTRS1989

Generation of three-dimensional body-fitted grids by solving hyperbolic partial differential equations

Hyperbolic grid generation procedures are described which have been used in external flow simulations about complex configurations. For many practical applications a single well-ordered (i.e., structured) grid can be used to mesh an entire configuration, in other problems, composite or unstructured grid procedures are needed. Although the hyperbolic partial differential equation grid generation procedure has mainly been utilized to generate structured grids, an extension of the procedure to semiunstructured grids is briefly described. Extensions of the methodology are also described using two-dimensional equations.

Steger, Joseph L.↗
DOE OSTI2020

Understanding Critical Systematics on Neutrino Oscillation Experiments from Neutrino-Nucleus Interactions. Final report

This is a final report on the DOE grant DE-SC0017946: Understanding Critical Systematics on Neutrino Oscillation Experiments from Neutrino-Nucleus Interactions. The goal of this proposal was to better understand the complex many-body dynamics of neutrino-nucleus interactions in order to control the systematic uncertainties that will dominate current and future long-baseline neutrino experiments. This work was focused on a new and experimentally challenging aspect of the problem: measuring the abundance and kinematics of final state nucleons. The research leveraged two different detectors and beam energies: the Near Detector (ND) of the NOvA Experiment, off-axis on the NuMI beam- line, and the Accelerator Neutrino Neutron Interaction Experiment (ANNIE), on the Booster Neutrino Beam (BNB). The techniques developed will also help reject the dominant neutrino-induced backgrounds limiting future proton decay searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗