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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

The filling of the lunar mare basins.

The surface of each mare is not a homogeneous geomorphological unit, but displays a variety of geomorphologies. The interpretation of this phenomenon depends on the assumptions one is willing to accept. If the filling of the mare basins occurred relatively slowly, then the geomorphologies are a time function and indicate a time span of not less than three quarters of a billion years between the beginning and the end of the mare filling activity. If, on the other hand, the maria were filled by lava immediately after the basin formation and remained liquid for a relatively long time during which the extensive bombardment stopped, then the different morphologies indicate vagaries in the final stages of the bombardment and of the cooling history.

Ronca, L. B.↗
NASA NTRS1980

Time correlation functions in classical dense fluids

The velocity autocorrelation functions and memory functions of dense classical fluids may be directly obtained from the static radial distribution function g(r) in an approximate way. Following the Mori projection operator formalism, the memory functions may be related to the fluctuating force correlation. At low densities, these functions may be evaluated by following the trajectories of particle pairs in the interatomic potential. At higher densities, the force correlation functions can be evaluated approximately from particle pair trajectories via the potential of the mean force. The results for argon fluids at various densities and temperatures agree satisfactorily with the molecular dynamics and the Enskog values. The decrease of the diffusion coefficient with density is partly due to the nature of g(r) which reflects the stronger clustering of atoms at higher densities.

Tsang, T.↗
NASA NTRS1984

Characterization of Open Circuit Voltage and Capacity as a Function of Time

It is noted from the data presented that Li/BCX cells lose approximately 8% of their rated capacity in the first 2 months of storage. After this period of time, little difference is noted in the average realized capacity; however, a significant increase in the range is observed. Over the same period of time the OCV falls at a rate of 0.02V per 1,000 hours. After a period of 8,000 hours the OCV appears stabilize at a value of approximately 3.75V. This may be related to changes in Cl2 concentration due to self-discharge or other reactions. These data indicate that no correlation exists between the reduced open circuit voltage and the realized capacity.

Krehl, P. W.↗
NASA NTRS1989

Requirements for implementing real-time control functional modules on a hierarchical parallel pipelined system

Analysis of a robot control system leads to a broad range of processing requirements. One fundamental requirement of a robot control system is the necessity of a microcomputer system in order to provide sufficient processing capability.The use of multiple processors in a parallel architecture is beneficial for a number of reasons, including better cost performance, modular growth, increased reliability through replication, and flexibility for testing alternate control strategies via different partitioning. A survey of the progression from low level control synchronizing primitives to higher level communication tools is presented. The system communication and control mechanisms of existing robot control systems are compared to the hierarchical control model. The impact of this design methodology on the current robot control systems is explored.

Wheatley, Thomas E.↗
DOE OSTI2021

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that contain explicit solvent. As a result, low energy electronic spectra of solution-phase chromophores often contain tens to hundreds of spurious charge-transfer states, making LR-TDDFT needlessly expensive in bulk solution. More nefariously, intensity borrowing by the low-energy charge-transfer states can affect intensities of the valence excitations even if those excitation energies are accurate. At higher excitation energies, it is difficult to distinguish spurious CT states from genuine charge-transfer-to-solvent (CTTS) excitations. In this work, we introduce an automated diabatization scheme that enables fast and effective screening of the CTTS acceptor space in bulk solution. Our procedure introduces the concept of “natural charge-transfer orbitals”, which provide a means to isolate characteristic pairs of orbitals that are most likely to participate in a CTTS excitation. The projection of these orbitals onto solvent-centered virtual orbitals provides a criterion for defining the most important solvent molecules in a given excitation. We apply this method to analyze an ab initio molecular dynamics (MD) trajectory of I-(aq) and report the lowest-energy CTTS band in the absorption spectrum. Our results are in excellent agreement with experimental measurements for bulk I-(aq), and only one-third of the water molecules in the I-(H2O)96 simulation cell need to be described with LR-TDDFT in order to obtain excitation energies that are converged to < 0.1 eV. The tools introduced herein will improve the accuracy, efficiency, and usability of LR-TDDFT in solution-phase environments

Carter-Fenk, Kevin D.↗
DOE OSTI2017

Discontinuous Galerkin algorithms for fully kinetic plasmas

Here, we present a new algorithm for the discretization of the non-relativistic Vlasov–Maxwell system of equations for the study of plasmas in the kinetic regime. Using the discontinuous Galerkin finite element method for the spatial discretization, we obtain a high order accurate solution for the plasma's distribution function. Time stepping for the distribution function is done explicitly with a third order strong-stability preserving Runge–Kutta method. Since the Vlasov equation in the Vlasov–Maxwell system is a high dimensional transport equation, up to six dimensions plus time, we take special care to note various features we have implemented to reduce the cost while maintaining the integrity of the solution, including the use of a reduced high-order basis set. A series of benchmarks, from simple wave and shock calculations, to a five dimensional turbulence simulation, are presented to verify the efficacy of our set of numerical methods, as well as demonstrate the power of the implemented features.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Sensitivity of time-dependent density functional theory to initial conditions

Time-dependent density-functional theory is mathematically formulated through nonlinear coupled time-dependent three-dimensional partial differential equations, and it is natural to expect a strong sensitivity of its solutions to variations of the initial conditions, akin to the butterfly effect ubiquitous in classical dynamics. Since the Schrödinger equation for an interacting many-body system is, however, linear and mathematically the exact equations of the density-functional theory reproduce the corresponding one-body properties, it would follow that the Lyapunov exponents are also vanishing within a density-functional theory framework. Whether for realistic implementations of the time-dependent density-functional theory the question of the absence of the butterfly effect and whether the dynamics provided is indeed a predictable theory was never discussed. At the same time, since the time-dependent density-functional theory is a unique tool allowing us to study the nonequilibrium dynamics of strongly interacting many-fermion systems, the question of predictability of this theoretical framework is of paramount importance. Here our analysis, for a number of quantum superfluid many-body systems (unitary Fermi gas, nuclear fission, and heavy-ion collisions) with a classical equivalent number of degrees of freedom O(10 10 ) and larger, suggests that its maximum Lyapunov exponents are negligible for all practical purposes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1968

Computer program determines system stability /DIGSTA/

Computer program implements a stability criterion that can be applied directly to the numerical solutions of systems of differential equations. The program accepts as input the time function of the system, a time to view the transient, and an acceptable amplitude boundary for any steady-state oscillation.

Lorenzo, C. F.↗