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At least 181 records · Page 10

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DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1980

Gas bearings

The present work deals with the fundamentals of gas lubrication theory, which forms the foundation of all analytical design tools for gas bearings. Most of the hard lessons learned in the past are outlined with reference to dry contact, debris ingestion, sliding speed, and chemical stability of lubricant. The mathematical theory of gas lubrication is described for scaling rules in thin-film viscous flow, momentum conservation, mass conservation, energy conservation, isothermal gas bearing theory, coupling effects, and global bearing characteristics. Particular attention is given to the governing differential equations for common bearing configurations. Also discussed are representative solutions of self-acting gas bearings, externally pressurized bearings, and time-dependent effects.

Pan, C. H. T.↗

NASA NTRS1980

Materials Experiment Carrier - An approach to expanded space processing capability

Conceptual design studies and mission analyses within the NASA Materials Processing in Space (MPS) program of the Materials Experiment Carrier (MEC) approach to conducting near-term as well as future free-flying experiments in materials processing in space are discussed. The experimental background of the MPS program is reviewed, and it is pointed out that the use of the MEC coupled with the 25-kW power system can provide an order-of-magnitude cost savings over conventional Shuttle-based systems, as well as increased orbital stay time and microgravity stability. The determination of the physical and engineering requirements for future MEC scientific/commercial candidate payloads is then discussed, and two proposed candidates for the MEC configuration, which is intended to be a self-contained, general-purpose, versatile and reusable carrier, are illustrated. Possible MEC operations are considered, including mission profiles, deployment sequences, on-orbit payload/sample change-out, optimal power system utilization, the use of real-time, ground-based control and advanced automatic payload operation. Areas in which technology development could benefit the MEC project are also identified.

Taylor, K. R.↗

NASA NTRS1985

A new model of resonance in the winter stratosphere

It is generally accepted that the planetary waves observed in the winter stratosphere are primarily a response to dynamical forcing from the troposphere. Nevertheless, the mechanism by which wave amplitudes sometimes become larger remains uncertain. It is possible that anomalously large waves in the stratosphere might simply be the result of anomalously large tropospheric forcing. However, it has also been suggested that they are a response to a stratospheric-tropospheric cavity being in a near-resonant configuration. It has been suggested that nonlinear self-tuning effects could play an important role in the behavior of such a cavity. Self-tuning may occur when a system starts to one side of resonance, such that the mean-state change induced by growing waves brings the system closer to resonance. A new model of the stratospheric cavity is introduced and is then used to re-examine the possibility of wave growth in the real atmosphere and in atmospheric models due to self-tuning effects. The new model is based on the picture of the winter-time stratosphere which has been revealed by the observations of Ertel's potential vorticity, Q. Isentropic maps of Q show two rather distinct regions, the first containing the circumpolar vortex, where gradients of Q are large and Rossby waves may propagate easily. Surrounding this is a second, low-latitude region where the gradients are generally weak and where, because the Eulerian-mean flow is comparable with their phase speed, Rossby waves must be continually breaking. As the waves are observed to grow the relative sizes of these two regions change in time. This leads to the interesting possibility that self-tuning, mainly due to irreversible changes in the size of the polar vortex, is taking place.

Haynes, P. H.↗

NASA NTRS1986

Theoretical dissociation energies for ionic molecules

Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides.

Langhoff, S. R.↗

NASA NTRS1991

Theoretical study of the low-lying bound states of O2

It is demonstrated that a complete-active-space self-consistent-field (CASSCF) (2p)/MRCI + Q (multireference configuration interaction with a Davidson correction) description in a (13s8p6d 4f2g)/((5s4p3d 2f1g) atomic natural orbits (ANO) basis set supplemented with diffuse functions provides a quantitative description of the six lowest states of O2. The calculated potentials are within 0.05 eV (1.2 kilocal/mol) of accurate experimental results. The importance of substantially expanding the primitive basis set has been investigated, and it is demonstrated that such expansions yield insignificant improvement in the spectroscopic constants. Potential energy curves have also been reported for the weakly bound states of O2. The 5Pi(g) state is estimated to have a D(e) of 0.16 +/- 0.03 eV. The upper bound of D(e) is found to be sufficiently large that the importance of this state as a precursor for the formation of O2 (b 1Sigma(t)(+)) and O(1S) should be reconsidered.

Partridge, Harry↗

NASA NTRS1996

Computing Fluxes Of Molecules On And Near A Spacecraft

Molecular Flux (MOLFLUX) computer code is versatile program used to compute following conditions on and near spacecraft: fluxes of molecules to, and deposition of molecules on, surfaces; densities and column densities of molecules in surrounding space, and return fluxes of molecules to surfaces caused by both collisions of molecules with ambient atmosphere and by self-scattering. User has option to modify spacecraft configurations and sources of contamination and to choose which critical surfaces to examine. Written in FORTRAN and C language. Three machine versions available: VAX version (MSC-22260), HP version (MSC-22565), and Cray version (MSC-22566).

Ehlers, H. K.↗

NASA NTRS2004

Robotic Subsurface Analyzer and Sample Handler for Resource Reconnaissance and Preliminary Site Assessment for ISRU Activities at the Lunar Cold Traps

Since the 1960s, claims have been made that water ice deposits should exist in permanently shadowed craters near both lunar poles. Recent interpretations of data from the Lunar Prospector-Neutron Spectrometer (LP- NS) confirm that significant concentrations of hydrogen exist, probably in the form of water ice, in the permanently shadowed polar cold traps. Yet, due to the large spatial resolution (45-60 Ian) of the LP-NS measurements relative to these shadowed craters (approx.5-25 km), these data offer little certainty regarding the precise location, form or distribution of these deposits. Even less is known about how such deposits of water ice might effect lunar regolith physical properties relevant to mining, excavation, water extraction and construction. These uncertainties will need to be addressed in order to validate fundamental lunar In Situ Resource Utilization (ISRU) precepts by 2011. Given the importance of the in situ utilization of water and other resources to the future of space exploration a need arises for the advanced deployment of a robotic and reconfigurable system for physical properties and resource reconnaissance. Based on a collection of high-TRL. designs, the Subsurface Analyzer and Sample Handler (SASH) addresses these needs, particularly determining the location and form of water ice and the physical properties of regolith. SASH would be capable of: (1) subsurface access via drilling, on the order of 3-10 meters into both competent targets (ice, rock) and regolith, (2) down-hole analysis through drill string embedded instrumentation and sensors (Neutron Spectrometer and Microscopic Imager), enabling water ice identification and physical properties measurements; (3) core and unconsolidated sample acquisition from rock and regolith; (4) sample handling and processing, with minimized contamination, sample containerization and delivery to a modular instrument payload. This system would be designed with three mission enabling goals, including: (1) a self-contained, low power, low mass, "black box'' configuration for operations from a lander, various classes of rovers or a surface-based platform with human assistance or robotic anchoring mechanisms; (2) reconfigurable and scalable sample handling for delivery to various types of instrumentation, depending on mission requirements; and (3) the use of advanced automation control and diagnostic techniques that will afford local human deployed, remote teleoperation and fully autonomous intelligent operations. Though a great deal of technology has been advanced toward these objectives, the SASH system faces significant design challenges, including the low gravity environment, various levels of autonomy in operations, radiation exposure, dust contamination, and temperature extremes and deltas. Significant input from the scientific and engineering communities, as well as a significant environmental testing program, will be required to guide the design process.

Gorevan, S. P.↗

DOE OSTI2024

Tubular wave power device

A tubular wave energy converter configured to remain afloat near the surface of a wave field and trap a water column oscillating asymmetrically to the wave field in which the converter is located. Water column oscillations create a pressure flux providing motive power for a generator. The converter, generator and a powered payload making up an autonomous wave powered device are packaged to fit within and be deployed by a torpedo launcher. The autonomous device may be deployed above or beneath the surface. Device buoyant characteristics are configured to maintain the device afloat and self-righting toward an upright oriented for operation in the wave field.

Korde, Umesh↗

NASA NTRS1992

Photodissociation of CH2. I - Potential energy surfaces of the dissociation into CH and H

The possible photodissociation pathways of the CH2 radical are studied using ab initio multireference configuration-interaction methods, and accurate photodissociation cross sections and branching ratios for the production of CH + H and C + H2 are obtained. Potential energy surfaces were calculated using the Wuppertal-Bonn self-consistent field plus a multireference single and double-excitation configuration interaction package of programs. Two-dimensional potential energy surfaces of the ten lowest triplet states correlating with the seven lowest states of CH were calculated as functions of bond angle and one C-H bond distance, keeping the other C-H bond distance fixed at the equilibrium CH2 value.

Bearda, Robert A.↗

DOE OSTI2025

Bootstrap current modeling in M3D-C1

Bootstrap current plays a crucial role in the equilibrium of magnetically confined plasmas, particularly in quasi-symmetric stellarators and in tokamaks, where it can represent bulk of the electric current density. Accurate modeling of this current is essential for understanding the magnetohydrodynamic (MHD) equilibrium and stability of these configurations. This study expands the modeling capabilities of M3D-C1, an extended-MHD code, by implementing self-consistent physics models for bootstrap current. It employs two analytical frameworks: a generalized Sauter model (Sauter et al. 1999 Phys. Plasmas vol. 6, no. 7, pp. 2834–2839), and a revised Sauter-like model (Redl et al. 2021 Phys. Plasmas vol. 28, no. 2, pp. 022502). The isomorphism described by Landreman et al. (2022 Phys. Rev. Lett. vol. 128, pp. 035001) is employed to apply these models to quasi-symmetric stellarators. The implementation in M3D-C1 is benchmarked against neoclassical codes, including NEO, XGCa and SFINCS, showing excellent agreement. These improvements allow M3D-C1 to self-consistently calculate the neoclassical contributions to plasma current in axisymmetric and quasi-symmetric configurations, providing a more accurate representation of the plasma behavior in these configurations. A workflow for evaluating the neoclassical transport using SFINCS with arbitrary toroidal equilibria calculated using M3D-C1 is also presented. This workflow enables a quantitative evaluation of the error in the Sauter-like model in cases that deviate from axi- or quasi-symmetry (e.g. through the development of an MHD instability).

fusion plasma↗

NASA NTRS1979

Criteria for self-ignition of supersonic hydrogen-air mixtures

A correlation of available self ignition data for supersonic hydrogen-air mixtures in configurations representative of scramjet combustors was made. The correlation was examined in light of simplified ignition-limit models. The data and model included cases of injection from transverse fuel jets on walls, transverse jets behind swept and unswept steps, and transverse injection ahead of swept and unswept steps and strut bases. The results provide useful guidance for predicting self ignition in a variety of applications. The likely regions for self ignition in a combustor are given in order of merit.

Huber, P. W.↗

NASA NTRS2003

Self-Deployable Spring-Strip Booms

Booms and other structures consisting mainly of thin spring strips are undergoing development. These structures are designed to be lightweight, to be compactly stowable, and to be capable of springing to stable configurations at full extension once released from stowage. Conceived for use as self-deploying structures in outer space, portable structures of this type may also be useful on Earth in applications in which there are requirements for light weight and small transportation volume. The elements common to these structures are spring strips with curved cross sections -- similar to spring strips of the type commonly used as compactly stowable carpenters' measuring tapes. These structures exploit the nonlinear mechanical properties of such tapes, namely (1) strong resistance to axial buckling while they are straight and (2) ease with which they can be wound into compact rolls once they have been initially bent. For a structure that contains multiple such strips, the net effect of the combined nonlinear characteristics is the following: (1) When at full extension, the structure is in a stable state, in which it is rigid and strong. (2) When stowed compactly, the structure is in a state that is semistable in the sense that only a small force is needed to restrain the structure against deployment. (3) The strain energy stored in the spring strips during compaction is sufficient to deploy the structure to full extension when the restraint is removed.

Fang, Houfei↗

NASA NTRS1966

Comparison of wind-tunnel and flight results on a four-propeller tilt-wing configuration

Over the years aerodynamicists have learned to rely heavily on wind-tunnel-model results in predicting the aerodynamic characteristics of conventional aircraft configurations. With the development of V/STOL configurations which have high slipstream deflection angles. such as the four-propeller tilt-wing XC-142A V/STOL aircraft, the reliability of small-scale wind-tunnel-model results in predicting full-scale airplane characteristics needs to be reexamined. Extensive tests have been made by NASA on several sizes of wind-tunnel models of the XC-142A V/STOL configuration and by Ling-Temco-Vought, Inc., on the airplane. These results show that models predict the slow-speed level-flight characteristics very well but that small models underpredict the descent capability of the airplane. Larger scale wind-tunnel models of approximately half size show better agreement with the airplane descent characteristics. It was found from smoke flow studies that small models can also predict the region in which self-generated disturbances will be encountered by tilt-wing configurations in ground proximity.

WIND TUNNEL MODEL↗

DOE OSTI2024

An RC snubber design method to achieve optimized switching noise‐loss trade‐off of cascode GaN HEMTs

Abstract The cascode gallium nitride high electron mobility transistors (GaN HEMTs) are very vulnerable to self‐sustained turn‐off oscillation due to their cascode configuration. This paper presents a design approach for the RC snubber of cascode GaN HEMTs to achieve the optimized noise‐loss trade‐off. At first, an analytical model is proposed to describe the instability of cascode GaN HEMTs‐based test circuits utilizing RC snubber. Based on the model, an analytical approach is proposed to achieve two optimum RC snubber designs S1 and S2. The design S1 can satisfactorily dampen the oscillation with minimum switching losses. The design S2 achieves maximum effective damping on the oscillation at a minimized cost of additional power losses. In the end, the accuracy of the proposed model is validated by the double‐pulse test and good agreement is obtained.

Xue, Peng↗

NASA NTRS1978

A study of standard building blocks for the design of fault-tolerant distributed computer systems

This paper presents the results of a study that has established a standard set of four semiconductor VLSI building-block circuits. These circuits can be assembled with off-the-shelf microprocessors and semiconductor memory modules into fault-tolerant distributed computer configurations. The resulting multi-computer architecture uses self-checking computer modules backed up by a limited number of spares. A redundant bus system is employed for communication between computer modules.

Rennels, D. A.↗

NASA NTRS1983

Wavelength division multiplexing for future Space Station data systems

A future Space Station will require information network architectures and technologies that are evolvable, adaptive, high performing, and self-correcting and repairing. One of the conceptual network configurations involves fiber optic data buses with Wavelength Division Multiplexing (WDM). Discussion of this network concept, components being developed and results on a four-channel WDM star bus will be presented.

Hendricks, H. D.↗

NASA NTRS1986

Theoretical study of the dipole moments of selected alkaline-earth halides

Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.

Langhoff, S. R.↗