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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe 2 with Se vacancies

Two-dimensional transition metal dichalcogenides (TMDs) are receiving significant attention due to their excellent electronic and optoelectronic properties. The material quality is greatly affected by defects that are inevitably generated during material synthesis. Focusing on chalcogenide vacancies, which constitute the most common defect, we use the state-of-the-art simulation methodology developed in our group to demonstrate that W doping of MoSe 2 with Se vacancies reduces charge carrier losses by two mechanisms. First, W doping makes the formation of double Se vacancies unfavorable, while it is favorable in undoped MoSe 2 . Second, if a Se vacancy is present, the charge carrier lifetimes are extended in the W-doped MoSe 2 . Combining ab initio real-time time-dependent density functional theory with nonadiabatic molecular dynamics, the simulations show that the nonradiative carrier losses in the presence of Se vacancies proceed by sub-10 ps electron trapping and relaxation down the manifold of trap states, followed by a 100 ps recombination of trapped electrons with free holes. The electron–vibrational energy exchange is driven by both in-plane and out-of-plane vibrational motions of the MoSe 2 layer. Additionally, the atomistic studies advance our understanding of the influence of defects on charge carrier properties in TMDs and guide improvements of material quality and development of TMD applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Case studies of the time-dependent potential energy surface for dynamics in cavities

Here, the exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons in cavity settings. Here, we provide a detailed analysis of its structure for exactly solvable systems that model two phenomena: cavity-induced suppression of proton-coupled electron-transfer and its dependence on the initial state, and cavity-induced electronic excitation. We demonstrate the inadequacy of simply using a weighted average of polaritonic surfaces to determine the dynamics. Such a weighted average misses a crucial term that redistributes energy between the nuclear and the polaritonic systems, and this term can in fact become a predominant term in determining the nuclear dynamics when several polaritonic surfaces are involved. Evolving an ensemble of classical trajectories on the exact potential energy surface reproduces the nuclear wavepacket quite accurately, while evolving on the weighted polaritonic surface fails after a short period of time. The implications and prospects for application of mixed quantum-classical methods based on this surface are discussed.

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

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A windowed mean trajectory approximation for condensed phase dynamics

We propose a trajectory-based quasi-classical method for approximating dynamics in condensed phase systems. Building upon the previously developed optimized mean trajectory approximation that has been used to compute linear and nonlinear spectra, we borrow some ideas from filtering trajectory methods to obtain a novel semiclassical method for the dynamical propagation of density matrices. This new approximation is tested rigorously against standard multistate electronic models, spin-boson models, and models of the Fenna–Matthews–Olson complex. For dissipative systems, the current method is significantly better or as good as many other semiclassical methods available, especially at low temperatures and for off-diagonal density matrix elements, whereas for scattering models, the current method bears similar limitations as mean-field propagation schemes. All results are tested against the numerically exact hierarchical equations of motion method. In conclusion, the new method shows excellent agreement across various parameter regimes with numerically exact results, highlighting the robustness and accuracy of our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Intermediate time sub-diffusion and stress relaxation in ring polymer melts

The slow dynamics of non-concatenated ring melts remains a frontier problem in polymer science with implications for many soft material environments including cellular biophysics. Here, in this work, we report large-scale simulations of model ring melts that analyze the monomer and center-of-mass (CM) mean square displacements (MSD) and stress relaxation function on intermediate time and length scales. The degree of dynamical slowing down is characterized by the maximally sub-diffusive fractional time scaling exponents. The data span an exceptionally wide range of ring degrees of polymerization and stiffnesses and are not successfully organized based on the classic measure linear chain entanglement, N/N e . Rather, we find that the crossover degree of polymerization, N D , based on ring macromolecular caging that successfully allows master curves to be constructed for the long-time CM self-diffusion constant also collapses these temporal dynamic scaling exponents. Different properties display different exponents and exhibit one or two regimes of linear variation with the logarithm of N D / N . A distinct crossover of the CM-MSD and stress relaxation exponents emerges at sufficiently large N or stiffness that is not found for the monomer MSD, indicating a novel form of dynamic decoupling. This crossover aligns with the predicted critical degree of polymerization for transitioning from a weak to strong caging regime, indicative of activated transport. The latter may reflect the emergence of an intermolecular collective contribution to stress in analogy with dense soft colloidal matter. Suggestions are made for future theoretical work to address the rich patterns of behavior discovered.

Anomalous diffusion↗
NASA NTRS1967

Landing gear Patent

Vertically descending flight vehicle landing gear for rough terrain

Forlifer, W. R.↗
NASA NTRS1979

An evaluation of the NASA Tech House, including live-in test results, volume 1

The NASA Tech House was designed and constructed at the NASA Langley Research Center, Hampton, Virginia, to demonstrate and evaluate new technology potentially applicable for conservation of energy and resources and for improvements in safety and security in a single-family residence. All technology items, including solar-energy systems and a waste-water-reuse system, were evaluated under actual living conditions for a 1 year period with a family of four living in the house in their normal lifestyle. Results are presented which show overall savings in energy and resources compared with requirements for a defined similar conventional house under the same conditions. General operational experience and performance data are also included for all the various items and systems of technology incorporated into the house design.

Abbott, I. H. A.↗
NASA NTRS1986

A generic multibody simulation

Described is a dynamic simulation package which can be configured for orbital test scenarios involving multiple bodies. The rotational and translational state integration methods are selectable for each individual body and may be changed during a run if necessary. Characteristics of the bodies are determined by assigning components consisting of mass properties, forces, and moments, which are the outputs of user-defined environmental models. Generic model implementation is facilitated by a transformation processor which performs coordinate frame inversions. Transformations are defined in the initialization file as part of the simulation configuration. The simulation package includes an initialization processor, which consists of a command line preprocessor, a general purpose grammar, and a syntax scanner. These permit specifications of the bodies, their interrelationships, and their initial states in a format that is not dependent on a particular test scenario.

Hopping, K. A.↗
NASA NTRS1989

Application of recursive manipulator dynamics to hybrid software/hardware simulation

Computer simulations of robotic mechanisms have traditionally solved the dynamic equations of motion for an N degree of freedom manipulator by formulating an N dimensional matrix equation combining the accelerations and torques (forces) for all joints. The use of an alternative formulation that is strictly recursive is described. The dynamic solution proceeds on a joint by joint basis, so it is possible to perform inverse dynamics at arbitrary joints. The dynamic formulation is generalized with respect to both rotational and translational joints, and it is also directly extendable to branched manipulator chains. A hardware substitution test is described in which a servo drive motor was integrated with a simulated manipulator arm. The form of the dynamic equation permits calculation of acceleration given torque or vice versa. Computing torque as a function of acceleration is required for the hybrid software/hardware simulation test described. For this test, a joint servo motor is controlled in conjunction with the simulation, and the dynamic torque on the servo motor is provided by a load motor on a common driveshaft.

Hill, Christopher J.↗
NASA NTRS1990

An analysis of defect densities found during software inspections

Software inspection is a technical evaluation process for finding and removing defects in requirements, design, code, and tests. Detailed data was collected during the first three years of experience at JPL on 203 inspections. Statistics are discussed for this set of inspections. Included, on a per inspection basis, are averages of: staff time expended, pages covered, major defects found, minor defects found, and inspection team size. Analysis of variance showed a significantly higher density of defects during requirements inspections. It was also observed, that the defect densities found decreased exponentially as the work products approached the coding phase. Increasing the pace of the inspection meeting decreased the density of defects found. This relationship was observed to hold for both major and minor defect densities, although it was more pronounced for minor defects. Guidelines are provided for conducting successful software inspections based upon three years of JPL experience.

Kelly, John C.↗
NASA NTRS1994

Program Helps Design Tests Of Developmental Software

Computer program called "A Formal Test Representation Language and Tool for Functional Test Designs" (TRL) provides automatic software tool and formal language used to implement category-partition method and produce specification of test cases in testing phase of development of software. Category-partition method useful in defining input, outputs, and purpose of test-design phase of development and combines benefits of choosing normal cases having error-exposing properties. Traceability maintained quite easily by creating test design for each objective in test plan. Effort to transform test cases into procedures simplified by use of automatic software tool to create cases based on test design. Method enables rapid elimination of undesired test cases from consideration and facilitates review of test designs by peer groups. Written in C language.

Hops, Jonathan↗
NASA NTRS1993

Formal functional test designs with a test representation language

The application of the category-partition method to the test design phase of hardware, software, or system test development is discussed. The method provides a formal framework for reducing the total number of possible test cases to a minimum logical subset for effective testing. An automatic tool and a formal language were developed to implement the method and produce the specification of test cases.

Hops, J. M.↗
NASA NTRS1994

The development and application of composite complexity models and a relative complexity metric in a software maintenance environment

A great deal of effort is now being devoted to the study, analysis, prediction, and minimization of software maintenance expected cost, long before software is delivered to users or customers. It has been estimated that, on the average, the effort spent on software maintenance is as costly as the effort spent on all other software costs. Software design methods should be the starting point to aid in alleviating the problems of software maintenance complexity and high costs. Two aspects of maintenance deserve attention: (1) protocols for locating and rectifying defects, and for ensuring that noe new defects are introduced in the development phase of the software process; and (2) protocols for modification, enhancement, and upgrading. This article focuses primarily on the second aspect, the development of protocols to help increase the quality and reduce the costs associated with modifications, enhancements, and upgrades of existing software. This study developed parsimonious models and a relative complexity metric for complexity measurement of software that were used to rank the modules in the system relative to one another. Some success was achieved in using the models and the relative metric to identify maintenance-prone modules.

Hops, J. M.↗
NASA NTRS2002

Performance trades for long-haul communication in deep space

A study was undertaken as part of the NASA BEACON architecture project, in order to find the most cost-effective methods for satisfying the anticipated demand. This paper serves to report preliminary conclusions from the study, which were obtained using simplified conditions sufficient to narrow down the field of competing options. Additional work will be required to obtain realistic treatments for actual selection among alternatives.

radio optical communication single hop multihop re↗