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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Computational study of heterojunction graphene nanoribbon tunneling transistors with p-d orbital tight-binding method

The graphene nanoribbon (GNR) tunneling field effect transistor (TFET) has been a promising candidate for a future low power logic device due to its sub-60 mV/dec subthreshold characteristic and its superior gate control on the channel electrons due to its one-dimensional nature. Even though many theoretical studies have been carried out, it is not clear that GNR TFETs would outperform conventional silicon metal oxide semiconductor field effect transistors (MOSFETs). With rigorous atomistic simulations using the p/d orbital tight-binding model, this study focuses on the optimization of GNR TFETs by tuning the doping density and the size of GNRs. It is found that the optimized GNR TFET can operate at a half of the supply voltage of silicon nanowire MOSFETs in the ballistic limit. However, a study on the effects of edge roughness on the performance of the optimized GNR TFET structure reveals that experimentally feasible edge roughness can deteriorates the on-current performance if the off-current is normalized with the low power requirement specified in the international technology roadmap for semiconductors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

The optical, vibrational, structural and elasto-optic properties of Zn{sub 0.25}Cd{sub 0.75}S{sub y}Se{sub 1-y} quaternary alloys

The optical, vibrational, structural and elasto-optic properties of quaternary II-VI alloys Zn{sub 0.25}Cd{sub 0.75}S{sub 0.25}Se{sub 0.75}, Zn{sub 0.25}Cd{sub 0.75}S{sub 0.50}Se{sub 0.50} and Zn{sub 0.25}Cd{sub 0.75}S{sub 0.75}Se{sub 0.25} are presented. Within the empirical pseudopotential method (EPM) the disorder effects are modeled via modified virtual crystal approximation (MVCA). The computed bandgaps and the refined form factors are utilized to evaluate optical, vibrational, structural and elasto-optic properties. The refractive index (n), static (ε{sub 0}) and high frequency dielectric (ε{sub ∞}) constants are calculated to reveal optical behavior of alloys. The longitudinal ω{sub LO}(0) and transverse ω{sub TO}(0) optical frequencies are obtained to see vibrational characteristics. Moreover, the elastic constants (c{sub ij}) and bulk moduli (B) are computed by combining the EPM with Harrison bond orbital model. The elasto-optic nature of alloys is examined by computing the photo-elastic constants. These values are significant with regard to the opto-electronic applications especially when no experimental data are available on this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1999

Linear Scaling Density Functional Calculations with Gaussian Orbitals

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

Scuseria, Gustavo E.↗
DOE OSTI2022

Development of a Microwave Quantum Sensing Capability

The geopolitical world is at the beginning of a quantum renaissance. Technology has reached a level of sophistication that allows the probing of a new world that operates using a different set of rules marked by quantum entanglement, superposition, and the no-cloning theorem. If we can explore this new world and its counterintuitive rules, we may be able to leverage them to build powerful tools for a wide range of applications, including enhanced encryption, computation, and sensing. Some entities have invested early and heavily in exploring this frontier: China has demonstrated quantum teleportation between a ground station and an orbiting satellite; Google recently met a computational milestone known as quantum supremacy, in which a quantum computer solves a problem that would take a classical computer an infeasible amount of time to solve. While great strides have been made, the early progress has caught many entities off guard. The scope of this project leverages an existing investment in a dilution refrigerator strategically chosen to position Pacific Northwest National Laboratory (PNNL) for a future in low-temperature microwave quantum sensing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

Shuttle cryogenic supply system optimization study. Volume 5A-2: Users manual for Space shuttle orbit injection system analysis (SOPSA)

SOPSA (Shuttle Orbit Injection Propulsion System Analysis) is a computer program to aid in the preliminary design of propellant feed systems for the space shuttle orbiter main engines. The primary purpose of the program is to evaluate propellant tank ullage pressure requirements imposed by the need to accelerate propellants rapidly during the engine start sequence. These requirements can influence the system design for a given engine as well as the suitability of a given system for use with different engines. During the vehicle design phase, the SOPSA program is used to establish feed system weight variations as a function of nominal line diameter and component and line configurations. The weight data are used in conjunction with pertinent cost data to establish optimum feed system designs.

Source record↗
NASA NTRS1990

Application of the direct simulation Monte Carlo method to the full shuttle geometry

A new set of programs has been developed for the application of the direct simulation Monte Carlo (or DSMC) method to rarefied gas flows with complex three-dimensional boundaries. The programs are efficient in terms of the computational load and also in terms of the effort required to set up particular cases. This efficiency is illustrated through computations of the flow about the Shuttle Orbiter. The general flow features are illustrated for altitudes from 170 to 100 km. Also, the computed lift-drag ratio during re-entry is compared with flight measurements.

Bird, G. A.↗
NASA NTRS1984

Viscous computation of a space shuttle flow field

A procedure is presented, as well as some results, to calculate the flow over the winged orbiter. This necessitates the use of two computer codes. A parabolized marching Navier-Stokes code is used to obtain the solution up to the bow shock-wing shock interaction region and for the region after the interaction. An unsteady Navier-Stokes code is to be used in the region of the shock interaction. Only resuls for the marching code are presented. For the flow conditions calculated, M infinity = 7.9, alpha = 25 deg, T(wall) = 540 R, Re(L) = 60728 per inch, laminar or turbulent, the PNS code was marched up to an X/L = 0.7 which is where the bow shock-wing shock interaction region occurs.

Chaussee, D. S.↗
NASA NTRS1990

The spiral-compact galaxy pair AM 2208-251: Computer simulations versus observations

The system AM2208-251 is a roughly edge-on spiral extending east-west with a smaller round compact E system about 60 arcsec east of the spiral nucleus along the major axis of the spiral. Bertola, Huchtmeier, and Zeilinger (1990) have presented optical spectroscopic as well as single dish 21 cm observations of this system. Their spectroscopic data show, via emission lines lambda lambda 3727-29A, a rising rotation curve near the nucleus. These spectroscopic observations may indicate a tidal interaction in the system. In order to learn more about such pairs, the authors simulated the interaction using the computer model developed by Miller (1976 a,b, 1978) and modified by the authors (Byrd 1986, 1987, 1988). To do the simulation they need an idea of the mutual orbits of the two galaxies. Their computer model is a two-dimensional polar N-body program. It consists of a self-gravitating disk of particles, within an inert axially symmetric stabilizing halo potential. The particles are distributed in a 24(radial) by 36(azimuthal) polar grid. Self consistent calculations can be done only within the grid area. The disk is modeled with a finite Mestel disk, where all the particles initially move in circular orbits with constant tangential velocities (Mestel 1963), resulting in a flat rotation curve. The gas particles in the spiral's disk, which make up 30 percent of its mass, collide in the following manner. The number of particles in each bin of the polar grid is counted every time step. If it is greater than a given critical density, all the particles in the bin collide, obtaining in the result the same velocities, equal to the average for the bin. This process produces clumps of gas particles-the star formation sites. The authors suppress the collision in the inner part of the disk (within the circle r = 6) to represent the hole seen in the gas in the nuclear bulge of spirals. They thus avoid spurious effects due to collisions in that region. They also varied the size of the collisional bins, which did not affect their conclusions.

Klaric, Mario↗
DOE OSTI2023

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the pairwise-additive correlation energy expression in MP2 is inadequate. Although energy-gap dependent amplitude regularization can substantially improve the accuracy of conventional MP2 in these regimes, the same regularization parameter worsens the accuracy for small molecule thermochemistry and density-dependent properties. Recently, we proposed a repartitioning of Brillouin-Wigner perturbation theory that is size-consistent to second order (BW-s2), and a free parameter ($α$) was set to recover the exact dissociation limit of H 2 in a minimal basis set. Alternatively $α$ can be viewed as a regularization parameter, where each value of $α$ represents a valid variant of BW-s2, which we denote as BW-s2($α$). In this work, we semi-empirically optimize $α$ for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metal datasets, leading to improvements in accuracy relative to the ab initio parameterization of BW-s2 and MP2. We demonstrate that the optimal $α$ parameter ($α$ = 4) is more transferable across chemical problems than energy-gap-dependent regularization parameters. This is attributable to the fact that the BW-s2($α$) regularization strength depends on all of the information encoded in the t amplitudes rather than just orbital energy differences. While the computational scaling of BW-s2($α$) is iterative $\mathcal{O}$($N^5$), this effective and transferable approach to amplitude regularization is a promising route to incorporate higher-order correlation effects at second-order cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2015

Meteor Shower Forecast Improvements from a Survey of All-Sky Network Observations

Meteoroid impacts are capable of damaging spacecraft and potentially ending missions. In order to help spacecraft programs mitigate these risks, NASA's Meteoroid Environment Office (MEO) monitors and predicts meteoroid activity. Temporal variations in near-Earth space are described by the MEO's annual meteor shower forecast, which is based on both past shower activity and model predictions. The MEO and the University of Western Ontario operate sister networks of all-sky meteor cameras. These networks have been in operation for more than 7 years and have computed more than 20,000 meteor orbits. Using these data, we conduct a survey of meteor shower activity in the "fireball" size regime using DBSCAN. For each shower detected in our survey, we compute the date of peak activity and characterize the growth and decay of the shower's activity before and after the peak. These parameters are then incorporated into the annual forecast for an improved treatment of annual activity.

Moorhead, Althea V.↗
DOE OSTI2017

Addressing first derivative discontinuities in orbital-optimized opposite-spin scaled second-order perturbation theory with regularization

Orbital-optimized opposite-spin scaled second-order perturbation theory (O 2 ) generates a single-reference wave function composed of approximate Brueckner orbitals with fourth-order computational scaling. While O 2 provides significantly improved treatment of radicals by reducing spin contamination, it has been shown to suffer from first derivative discontinuities for bond stretching near the unrestriction point. That qualitative failure is resolved in this work by the implementation of regularized O 2 , which includes a regularization parameter in the denominator of its second-order term. The value of the regularization parameter is semi-empirically chosen to qualitatively describe bond stretching energetics of hydrogen, ethane and ethene, while also considering the effect of the regularization parameter on thermochemical errors for the well-known Gaussian-2 (G2) test set. The generality of the empirical scaling and semi-empirical regularization parameter is studied by application to the 3dMLBE20, DBH24, RSE43 and W4-11 test sets. We demonstrate that accuracy of O 2 is roughly maintained and sometimes even improved by regularization, with root mean squares of regularised O 2 between factors of 1.6 and 0.8 from corresponding root mean squares of O 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1972

The Ohio State University Geometric and Orbital (adjustment) Program (OSUGOP) for satellite observations

A computer program, OSUGOP, developed for adjusting ground station coordinates from observations made to satellites by stations observing from the ground is outlined. The observations can be optical or ranges, and the adjustments can be performed in either the geometric or orbital mode. The program was developed in such a way that certain specific tasks can be performed without resorting to a complete solution.

Reilly, J. R.↗
DOE OSTI2022

Improving SGP4 Orbit Determination with New State Estimation Algorithm

The Simplified General Perturbations 4 Model (SGP4) is a well-known tool for performing satellite orbit determination. However, uncertainties and inaccuracies in the initial state inputs (required by SGP4) degrade the performance of the propagator. We present a new state estimation algorithm that allows for independent computation of these initial inputs using Unscented Kalman Filtering and GPS data from a satellite. The algorithm is tested on real flight data and demonstrates a notable performance improvement over the standard method of orbit determination using SGP4.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Comparison of ERBS orbit determination accuracy using batch least-squares and sequential methods

The Flight Dynamics Div. (FDD) at NASA-Goddard commissioned a study to develop the Real Time Orbit Determination/Enhanced (RTOD/E) system as a prototype system for sequential orbit determination of spacecraft on a DOS based personal computer (PC). An overview is presented of RTOD/E capabilities and the results are presented of a study to compare the orbit determination accuracy for a Tracking and Data Relay Satellite System (TDRSS) user spacecraft obtained using RTOS/E on a PC with the accuracy of an established batch least squares system, the Goddard Trajectory Determination System (GTDS), operating on a mainframe computer. RTOD/E was used to perform sequential orbit determination for the Earth Radiation Budget Satellite (ERBS), and the Goddard Trajectory Determination System (GTDS) was used to perform the batch least squares orbit determination. The estimated ERBS ephemerides were obtained for the Aug. 16 to 22, 1989, timeframe, during which intensive TDRSS tracking data for ERBS were available. Independent assessments were made to examine the consistencies of results obtained by the batch and sequential methods. Comparisons were made between the forward filtered RTOD/E orbit solutions and definitive GTDS orbit solutions for ERBS; the solution differences were less than 40 meters after the filter had reached steady state.

Oza, D. H.↗