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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Many-Body Potential for Simulating Self-Assembly of Polymer-Grafted Nanoparticles in a Polymer Matrix

Many-body interactions between polymer-grafted nanoparticles (NPs) play a key role in promoting their assembly into low-dimensional structures within polymer melts, even when the particles are spherical and isotropically grafted. However, capturing such interactions in simulations of NP assembly is very challenging because explicit modeling of the polymer grafts and melt chains is highly computationally expensive, even using coarse-grained models. Here, we develop a many-body potential for describing the effective interactions between spherical polymer-grafted NPs in a polymer matrix through a machine-learning approach. The approach involves using permutationally invariant polynomials to fit two- and three-body interactions derived from the potential of mean force calculations. The potential developed here reduces the computational cost by several orders of magnitude, thereby, allowing us to explore assembly behavior over large length and time scales. We show that the potential not only reproduces previously known assembled phases such as 1D strings and 2D hexagonal sheets, which generally cannot be achieved using isotropic two-body potentials, but can also help discover interesting phases such as networks, clusters, and gels. We demonstrate how each of these assembly morphologies intrinsically arises from a competition between two- and three-body interactions. Our approach for deriving many-body effective potentials can be readily extended to other colloidal systems, enabling researchers to make accurate predictions of their behavior and dissect the role of individual interaction energy terms of the overall potential in the observed behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing many-body dynamics in a two-dimensional dipolar spin ensemble

Abstract The most direct approach for characterizing the quantum dynamics of a strongly interacting system is to measure the time evolution of its full many-body state. Despite the conceptual simplicity of this approach, it quickly becomes intractable as the system size grows. An alternate approach is to think of the many-body dynamics as generating noise, which can be measured by the decoherence of a probe qubit. Here we investigate what the decoherence dynamics of such a probe tells us about the many-body system. In particular, we utilize optically addressable probe spins to experimentally characterize both static and dynamical properties of strongly interacting magnetic dipoles. Our experimental platform consists of two types of spin defects in nitrogen delta-doped diamond: nitrogen-vacancy colour centres, which we use as probe spins, and a many-body ensemble of substitutional nitrogen impurities. We demonstrate that the many-body system’s dimensionality, dynamics and disorder are naturally encoded in the probe spins’ decoherence profile. Furthermore, we obtain direct control over the spectral properties of the many-body system, with potential applications in quantum sensing and simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

The many-body expansion lies at the heart of numerous fragment-based methods that are intended to sidestep the nonlinear scaling of ab initio quantum chemistry, making electronic structure calculations feasible in large systems. In principle, inclusion of higher-order n-body terms ought to improve the accuracy in a controllable way, but unfavorable combinatorics often defeats this in practice and applications with n ≥ 4 are rare. Here, we outline an algorithm to overcome this combinatorial bottleneck, based on a bottom-up approach to energy-based screening. This is implemented within a new open-source software application (“Fragme∩t”), which is integrated with a lightweight semi-empirical method that is used to cull subsystems, attenuating the combinatorial growth of higher-order terms in the graph that is used to manage the calculations. This facilitates applications of unprecedented size, and we report four-body calculations in (H2O)64 clusters that afford relative energies within 0.1 kcal/mol/monomer of the supersystem result using less than 10% of the unique subsystems. We also report n-body calculations in (H2O)20 clusters up to n = 8, at which point the expansion terminates naturally due to screening. These are the largest n-body calculations reported to date using ab initio electronic structure theory, and they confirm that high-order n-body terms are mostly artifacts of basis-set superposition error.

Chemistry↗
DOE OSTI2025

Exactness of the normal-ordered two-body truncation of three-nucleon forces

Reference-state-based many-body methods start from Hamiltonians that are normal ordered with respect to the reference state. In low-energy nuclear physics applications, normal-ordered Hamiltonians consisting of two- and three-nucleon forces are usually truncated at the two-body rank with residual three-nucleon operators being discarded. Benchmark computations have shown that this truncation is accurate, but we lack an understanding about why it works. Here, we show that the normal-ordered two-body truncation is exact for zero-range three-body forces when nuclei are computed using the coupled cluster with singles and doubles method. As the nuclear three-nucleon force is short ranged and a three-body contact is a leading term in effective field theories of quantum chromodynamics, our result provides an analytical basis for the popular normal-ordered two-body approximation.

Rothman, Maxwell [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2024

Spinbox: tools for many-body quantum systems in a Monte Carlo context

Spinbox is a piece of software that facilitates quantum mechanical calculations relevant to Monte Carlo simulation of atomic nuclei. At the front lines of research on the nuclear many-body problem are a large number of supercomputer-scale simulation codes. These codes produce valuable results but can be hard to understand, especially for those without intimate knowledge of the relevant theoretical methods. Thus, tools that fill pedagogical roles are extremely valuable. Spinbox makes it easy for one to replicate and analyze the computational processes relevant to a Quantum Monte Carlo (QMC) simulation that may be difficult to understand/debug/analyze due to the scale of the corresponding simulation software. Spinbox is written in Python using other state-of-the-art Python modules for numerical calculations. While a number of Python libraries exist that are suited to general quantum many-body calculations, the motivation of Spinbox is quite particular. In Diffusion Monte Carlo methods (DMC, GFMC, AFDMC), the central calculation is the imaginary-time propagation of individual samples of the many-body wavefunction. Although quantum wavefunctions generally must be described by a probability distribution over a basis, DMC imbues particles (within one sample) with classical spatial coordinates. This method is unusual, so other Python packages are typically not set up to do this easily. Furthermore, the software has built-in options for nuclear systems assuming isospin symmetry, which can be set up with other libraries but is a nontrivial process to do so. Features: - numerical representation of samples of the many-body wavefunctions, including tensor-product states (used in AFDMC) - numerical representation of many-body operators, including tensor-product operators: general, spin, imaginary-time propagation, etc. - the correct associated arithmetic and algebra, implemented as class methods - classes for representing realistic nuclear two- and three-body Hamiltonians (e.g. Argonne V18, Illinois NNN) - large-scale parallel integration over random variables, crucial for the AFDMC method My goal is to make this package open source so that anyone may use it and contribute to it, particularly other researchers doing AFDMC calculations

Fox, Jordan↗
NASA NTRS1973

Prediction of static aerodynamic characteristics for space-shuttle-like and other bodies at angles of attack from 0 deg to 180 deg

An engineering-type procedure is presented for computing normal-force, axial-force, and pitching-moment coefficients for bodies at angles of attack from 0 deg to 180 deg. The procedure is ideally suited for estimating the aerodynamic characteristics of space shuttle booster-like bodies because of the wide range of angles of attack, Mach numbers, and Reynolds numbers to be encountered. The analytical formulas, plots, and references given are also applicable for shuttle orbiter, missile, and aircraft-like bodies of both circular and noncircular cross section. The method for computing normal-force and pitching-moment coefficients is based upon the original proposal of Allen that the crossflow or lift distribution over a body can be expressed as the sum of slender-body potential term and an empirical viscous crossflow term. Although experimental data from which to verify the procedure at very high angles of attack are extremely limited, the comparisons made thus far of computed with experimental results are good. In this report the procedure has been shown to be capable of predicting reasonably well the experimental variation of C sub N, C sub A, C sub m, and x sub ac/l with angle of attack for nine bodies of revolution at a free-stream Mach number of 2.86.

Jorgensen, L. H.↗
NASA NTRS1974

Roche limit of a solid body

Tidal fission of both impacting and orbiting linear elastic solid bodies based on Kelvin's theory of earth tides is considered. It is shown that there can be more than one mutually exclusive modes of fracture - the particular mode in which a body fractures depending on its size and strength. The analysis gives a vivid picture of the propagation of the fracture with a decreasing distance from the planet. Expressions for the initiation and completion of fracture are obtained which are displayed graphically for a rigid body. The effect of elasticity on the breakup altitude is discussed. For orbiting solid bodies, the study gives the upper limit of the breakup altitude as 0.38R (where R is the radius of planet), which is much less than the value 1.44R used for such bodies in the past. The results presented include a previously given theory by Sekiguchi as a part. For the special case of a liquid body, comparison is made with Roche's calculation and the difference explained.

Aggarwal, H. R.↗
NASA NTRS1975

Gravitational effects on body composition in birds

Gallinaceous birds, presenting a wide range of body size, were adapted physiologically to hyperdynamic environments, provided by chronic centrifugation. Chemical composition was measured directly on prepared carcasses, which were anatomically comparable, and more amenable to analysis than the intact body. Body mass and body fat decreased arithmetically with increasing field strength and also with increasing body mass. Water content of lean tissue increased in hyperdynamic environments, but irrespectively of body size.

Smith, A. H.↗
NASA NTRS1975

Second-order small-disturbance solutions for hypersonic flow over power-law bodies

Similarity solutions were found which give the adiabatic flow of an ideal gas about two-dimensional and axisymmetric power-law bodies at infinite Mach number to second order in the body slenderness parameter. The flow variables were expressed as a sum of zero-order and perturbation similarity functions for which the axial variations in the flow equations separated out. The resulting similarity equations were integrated numerically. The solutions, which are universal functions, are presented in graphic and tabular form. To avoid a singularity in the calculations, the results are limited to body power-law exponents greater than about 0.85 for the two-dimensional case and 0.75 for the axisymmetric case. Because of the entropy layer induced by the nose bluntness (for power-law bodies other than cones and wedges), only the pressure function is valid at the body surface. The similarity results give excellent agreement with the exact solutions for inviscid flow over wedges and cones having half-angles up to about 20 deg. They give good agreement with experimental shock-wave shapes and surface-pressure distributions for 3/4-power axisymmetric bodies, considering that Mach number and boundary-layer displacement effects are not included in the theory.

Townsend, J. C.↗
NASA NTRS1976

Experimental aerodynamic characteristics for slender bodies with thin wings and tail at angles of attack from 0 deg to 58 deg and Mach numbers from 0.6 to 2.0

An experimental investigation was conducted by wind tunnel to measure the static aerodynamic characteristics for bodies of circular and elliptic cross section with various thin flat plate wings and a thin tail consisting of horizontal and vertical parts. The wings had aspect ratios of 4 and taper ratios of about 0, 0.25, and 0.5. Two additional wings, which had taper ratios near 0.25 and aspect ratios of about 3 and 5, were also tested in combination with the bodies and tail. All wings had about the same planform area. The exposed area of the horizontal portion of the tail was about 33 to 36 percent of the exposed area of the wings. The exposed area of the vertical tail fin was about 22 to 24 percent of the exposed area of the wings. The elliptic body, with an a/b = 2 cross section, had the same length and axial distribution of cross sectional area as the circular body. The circular body had a cylindrical aftersection of fineness ratio 7, and it was tested with the wings and tail in combination with tangent ogive noses that had fineness ratios of 2.5, 3.0, 3.5, and 5.0. In addition, an ogive nose with a rounded tip and an ogive nose with two different nose strake arrangements were used. Nineteen configuration combinations were tested at Mach numbers of 0.6, 0.9, 1.5, and 2.0 at angles of attack from 0 to 58 deg. The Reynolds numbers, based on body base diameter, were about 4.3 X 100,000.

Jorgensen, L. H.↗
NASA NTRS1977

Effects of exercise on fluid exchange and body composition in man during 14-day bed rest

A description is presented of an investigation in which body composition, fluid intake, and fluid and electrolyte losses were measured in seven normal, healthy men during three 2-wk bed-rest periods, separated by two 3-wk recovery periods. During bed rest the subjects remained in the horizontal position continuously. During the dietary control periods, body mass decreased significantly with all three regimens, including no exercise, isometric exercise, and isotonic excercise. During bed rest, body mass was essentially unchanged with no exercise, but decreased significantly with isotonic and isometric exercise. With one exception, there were no statistically significant changes in body density, lean body mass, or body fat content by the end of each of the three bed-rest periods.

Greenleaf, J. E.↗
NASA NTRS1977

Composition and evolution of the eucrite parent body - Evidence from rare earth elements

Quantitative modeling of the evolution of rare earth element (REE) abundances in the eucrites, which are plagioclase-pigeonite basalt achondrites, indicates that the main group of eucrites (e.g., Juvinas) might have been produced by approximately 10% equilibrium partial melting of a single type of source region with initial REE abundances which were chondritic relative and absolute. Since the age of the eucrites is about equal to that of the solar system, extensive chemical differentiation of the eucrite parent body prior to the formation of eucrites seems unlikely. If homogeneous accretion is assumed, the bulk composition of the eucrite parent body can be estimated; two estimates are provided, representing different hypotheses as to the ratio of metal to olivine in the parent body. Since a large number of differentiated olivine meteorites, which would represent material from the interior of the parent body, have not been detected, the eucrite parent body is thought to be intact. It is suggested that the asteroid 4 Vesta is the eucrite parent body.

Consolmagno, G. J.↗
NASA NTRS1979

Coupled motion of rigid bodies about their center of mass

Nontrivial analytical solutions for the coupled motion of two rigid bodies about their center of mass are obtained on the assumptions that the rigid bodies are coupled by a massless rigid boom and that no external forces are acting on the system. Both relative rotational and translational motions of the two bodies are considered. General equations of motion are derived by regarding the two bodies as consisting of two distinct systems of particles and by applying the principle of conservation of angular momentum. It is shown that a basic nontrivial solution can be obtained for the translational problem if an assumption is made concerning the relative orientation of one principal axis of inertia of each body and that fundamental nontrivial solutions are readily obtained for the rotational problem if an additional assumption is made with respect to the symmetry of one body. Certain stability criteria are found for some of these motions by defining regions of constraint for the relative translational and rotational elements.

Jezewski, D. J.↗
NASA NTRS1957

Experimental Droplet Impingement on Four Bodies of Revolution

The rate and. area of cloud droplet impingement on four bodies of revolution were obtained experimentally in the NACA Lewis icing tunnel with a dye-tracer technique. The study included spheres, ellipsoidal forebodies of fineness ratios of 2.5 and 3.0, and a conical forebody of 300 included angle and covered a range of angles of attack from 0? to 60 and rotational speeds up to 1200 rpm. The data were obtained at an airspeed of 157 knots and are correlated by dimensionless impingement parameters. In general, the experimental data show that the local and total impingement rates and impingement limits of bodies of revolution are primarily functions of the modified inertia parameters, the body shape, and fineness ratio. Both the local impingement rate and impingement limits depend upon the angle of attack. Rotation of the bodies had a negligible effect on the impingement characteristics except for an averaging effect at angle of attack. For comparable diameters the bluffer bodies had the largest total impingement efficiency, but the finer and sharper bodies had the largest values of maximum local impingement efficiency and, in most cases, the largest limits of impingement. In most cases, the impingement characteristics were less than those calculated from theoretical trajectories; in general, however, fairly good agreement was obtained between the experimental and theoretical impingement characteristics.

Lewis, James P.↗
NASA NTRS1982

Aerodynamic interactions between a 1/6-scale helicopter rotor and a body of revolution

A wind-tunnel investigation was conducted in which independent, steady-state aerodynamic forces and moments were measured on a 2.24-m-diam, two-bladed helicopter rotor and a body of revolution. The objective was to determine the interaction of the body on the rotor performance and the effect of the rotor on the body aerodynamics for variations in velocity, thrust, tip-path-plane angle of attack, rotor/body position, and body nose geometry. Results show that a body of revolution near the rotor can produce significant favorable or unfavorable effects on rotor performance, depending on the operating condition. Body longitudinal aerodynamic characteristics are significantly modified by the presence of an operating rotor and hub.

Betzina, M. D.↗
NASA NTRS1982

Analysis, design, and test of a graphite/polyimide Shuttle orbiter body flap segment

For future missions, increases in Space Shuttle orbiter deliverable and recoverable payload weight capability may be needed. Such increases could be obtained by reducing the inert weight of the Shuttle. The application of advanced composites in orbiter structural components would make it possible to achieve such reductions. In 1975, NASA selected the orbiter body flap as a demonstration component for the Composite for Advanced Space Transportation Systems (CASTS) program. The progress made in 1977 through 1980 was integrated into a design of a graphite/polyimide (Gr/Pi) body flap technology demonstration segment (TDS). Aspects of composite body flap design and analysis are discussed, taking into account the direct-bond fibrous refractory composite insulation (FRCI) tile on Gr/Pi structure, Gr/Pi body flap weight savings, the body flap design concept, and composite body flap analysis. Details regarding the Gr/Pi technology demonstration segment are also examined.

Graves, S. R.↗
NASA NTRS1985

Axisymmetric bluff-body drag reduction through geometrical modification

The effect of shoulder radiusing and grooving (longitudinally and circumferentially) the afterbodies of bluff bodies to reduce the base drag at low speeds is investigated experimentally. Shoulder radii as large as 2.75 body diameters are examined. Reynolds number (ReD) based on body diameter varied from 20,000 to 200,000. Results indicate that increasing the shoulder radius to 2.00 body diameters can reduce the drag levels to those of a streamline body having 67 percent greater fineness ratio. For the relatively sharp shoulder case, body drag reductions as large as 50 and 33 percent are obtained using circumferential or longitudinal grooves, respectively.

Howard, F. G.↗
NASA NTRS1985

Manufacture of dense sintered bodies containing silicon nitride

Sintered bodies containing 1-32.5 Si oxide and 1.5 wt.% SiC (Si oxide/SiC wt. ratio 3/2) are prepared and kept in a 10-3000 kg/2 sq. cm. N (g) atmosphere at 1500-2300 degrees, while simultaneously maintaining the CO (g) partial pressure around the body lower than the nitrogenation equil. pressure to give a dense sintered body. The prepared dense sintered body has high strength at high temperatures. Thus, SiC 40, oxide 30 and Si3N4 30 wt% were fired to a body which was kept in 1500 kg/sq. cm. N (g) for 20 h at 2000 degrees to give a dense sintered body having high bending strength at high temperatures.

Hirota, K.↗