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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile

Electronically excited states characterized by intramolecular charge transfer play an essential role in many biological processes and optical devices. The ability to make quantitative ab initio predictions of the relative energetics involved is a challenging yet desirable goal, especially for large molecules in solution. In this work, we present a data set of 61 experimental measurements of absorption and emission processes, both in the gas phase and in solvents representing a broad range of polarities, which involve intramolecular charge transfer mediated by a nonzero, "twisted" dihedral angle between one or more donor and acceptor subunits. Among a variety of density functionals investigated within the framework of linear-response theory, the "optimally tuned" LRC-ωPBE functional, which utilizes a system-specific yet nonempirical procedure to specify the range-separation parameter, emerges as the preferred choice. For the entire set of excitation energies, involving changes in dipole moment ranging from 4 to >20 Debye, the mean signed and absolute errors are 0.02 and 0.18 eV, respectively (compared, e.g., to -0.30 and 0.30 for PBE0, 0.44 and 0.47 for LRC-ωPBEh, 0.83 and 0.83 for ωB97X-V). We analyze the performance of polarizable continuum solvation models available in Q-Chem that partition the solvent response into fast and slow time scales, and clear trends emerge when measurements corresponding to the four small 4-(dimethylamino)benzonitrile (DMABN)-like molecules and a charged species are excluded. We make the case that the large errors found only for small molecules in the gas phase and weak solvents cannot be expected to improve via the optimal tuning procedure, which enforces a condition that is exact only in the well-separated donor-acceptor limit, and present empirical evidence implicating the outsized importance for small donor-acceptor systems of relaxation effects that cannot be accounted for by the linear-response time-dependent density functional theory within the adiabatic approximation. Finally, we demonstrate the utility of the optimally tuned density functional approach by targeting the charge-transfer states of a large biomimetic model system for light-harvesting structures in Photosystem II.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Propagation Regime of Iron Dust Flames

A flame propagating through an iron-dust mixture can propagate in two asymptotic regimes. When the characteristic time of heat transfer between particles is much smaller than the characteristic time of particle combustion, the flame propagates in the continuum regime where the heat released by reacting particles can be modelled as a space-averaged function. In contrast, when the characteristic time of heat transfer is much larger than the particle reaction time, the flame can no longer be treated as a continuum due to dominating effects associated with the discrete nature of the particle reaction. The discrete regime is characterized by weak dependence of the flame speed on the oxygen concentration compared to the continuum regime. The discrete regime is observed in flames propagating through an iron dust cloud within a gas mixture containing xenon, while the continuum regime is obtained when xenon is substituted with helium.

Tang, Francois-David↗
NASA NTRS2005

Future Visions for Scientific Human Exploration

Today, humans explore deep-space locations such as Mars, asteroids, and beyond, vicariously here on Earth, with noteworthy success. However, to achieve the revolutionary breakthroughs that have punctuated the history of science since the dawn of the Space Age has always required humans as "the discoverers," as Daniel Boorstin contends in this book of the same name. During Apollo 17, human explorers on the lunar surface discovered the "genesis rock," orange glass, and humans in space revamped the optically crippled Hubble Space Telescope to enable some of the greatest astronomical discoveries of all time. Science-driven human exploration is about developing the opportunities for such events, perhaps associated with challenging problems such as whether we can identify life beyond Earth within the universe. At issue, however, is how to safely insert humans and the spaceflight systems required to allow humans to operate as they do best in the hostile environment of deep space. The first issue is minimizing the problems associated with human adaptation to the most challenging aspects of deep space space radiation and microgravity (or non-Earth gravity). One solution path is to develop technologies that allow for minimization of the exposure time of people to deep space, as was accomplished in Apollo. For a mission to the planet Mars, this might entail new technological solutions for in-space propulsion that would make possible time-minimized transfers to and from Mars. The problem of rapid, reliable in-space transportation is challenged by the celestial mechanics of moving in space and the so-called "rocket equation." To travel to Mars from Earth in less than the time fuel-minimizing trajectories allow (i.e., Hohmann transfers) requires an exponential increase in the amount of fuel. Thus, month-long transits would require a mass of fuel as large as the dry mass of the ISS, assuming the existence of continuous acceleration engines. This raises the largest technological stumbling block to moving humans on site as deep-space explorers, delivering the masses required for human spaceflight systems to LEO or other Earth orbital vantage points using the existing or projected fleet of Earth-to-orbit (ETO) launch vehicles. Without a return to Saturn V-class boosters or an alternate path, one cannot imagine emplacing the masses that would be required for any deep-space voyage without a prohibitive number of Shuttle-class launches. One futurist solution might involve mass launch systems that could be used to move the consumables, including fuel, water, food, and building materials, to LEO in pieces rather than launching integrated systems. This approach would necessitate the development of robotic assembly and fuel-storage systems in Earth orbit, but could provide for a natural separation of low-value cargo (e.g., fuel, water).

Garvin, James↗
NASA NTRS1995

Enhancements to the SSME transfer function modeling code

This report details the results of a one year effort by Ohio University to apply the transfer function modeling and analysis tools developed under NASA Grant NAG8-167 (Irwin, 1992), (Bartholomew, 1992) to attempt the generation of Space Shuttle Main Engine High Pressure Turbopump transfer functions from time domain data. In addition, new enhancements to the transfer function modeling codes which enhance the code functionality are presented, along with some ideas for improved modeling methods and future work. Section 2 contains a review of the analytical background used to generate transfer functions with the SSME transfer function modeling software. Section 2.1 presents the 'ratio method' developed for obtaining models of systems that are subject to single unmeasured excitation sources and have two or more measured output signals. Since most of the models developed during the investigation use the Eigensystem Realization Algorithm (ERA) for model generation, Section 2.2 presents an introduction of ERA, and Section 2.3 describes how it can be used to model spectral quantities. Section 2.4 details the Residue Identification Algorithm (RID) including the use of Constrained Least Squares (CLS) and Total Least Squares (TLS). Most of this information can be found in the report (and is repeated for convenience). Section 3 chronicles the effort of applying the SSME transfer function modeling codes to the a51p394.dat and a51p1294.dat time data files to generate transfer functions from the unmeasured input to the 129.4 degree sensor output. Included are transfer function modeling attempts using five methods. The first method is a direct application of the SSME codes to the data files and the second method uses the underlying trends in the spectral density estimates to form transfer function models with less clustering of poles and zeros than the models obtained by the direct method. In the third approach, the time data is low pass filtered prior to the modeling process in an effort to filter out high frequency characteristics. The fourth method removes the presumed system excitation and its harmonics in order to investigate the effects of the excitation on the modeling process. The fifth method is an attempt to apply constrained RID to obtain better transfer functions through more accurate modeling over certain frequency ranges. Section 4 presents some new C main files which were created to round out the functionality of the existing SSME transfer function modeling code. It is now possible to go from time data to transfer function models using only the C codes; it is not necessary to rely on external software. The new C main files and instructions for their use are included. Section 5 presents current and future enhancements to the XPLOT graphics program which was delivered with the initial software. Several new features which have been added to the program are detailed in the first part of this section. The remainder of Section 5 then lists some possible features which may be added in the future. Section 6 contains the conclusion section of this report. Section 6.1 is an overview of the work including a summary and observations relating to finding transfer functions with the SSME code. Section 6.2 contains information relating to future work on the project.

Irwin, R. Dennis↗
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

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

Coherent Transfer of Lattice Entropy via Extreme Nonlinear Phononics in Metal Halide Perovskites

Entropy transfer in metal halide perovskites, characterized by significant lattice anharmonicity and low stiffness, underlies the remarkable properties observed in their optoelectronic applications, ranging from solar cells to lasers. The conventional view of this transfer involves stochastic processes occurring within a thermal bath of phonons, where the lattice arrangement and energy flow from higher- to lower-frequency modes. Here, we unveil a comprehensive chronological sequence detailing a conceptually distinct coherent transfer of entropy in a prototypical perovskite CH 3 NH 3 Pbl 3 . The terahertz periodic modulation imposes vibrational coherence into electronic states, leading to the emergence of mixed (vibronic) quantum beat between approximately 3 and 0.3 THz. We highlight a well-structured bidirectional time-frequency transfer of these diverse phonon modes, each developing at different times and transitioning from high to low frequencies from 3 to 0.3 THz, before reversing direction and ascending to around 0.8 THz. First-principles molecular dynamics simulations disentangle a complex web of coherent-phononic coupling pathways and identify the salient roles of the initial modes in shaping entropy evolution at later stages. Capitalizing on coherent entropy transfer and dynamic anharmonicity presents a compelling opportunity to exceed the fundamental thermodynamic (Shockley-Queisser) limit of photoconversion efficiency and to pioneer novel optoelectronic functionalities. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A Framework for International Collaboration on ITER Using Large-Scale Data Transfer to Enable Near-Real-Time Analysis

The global nature of the ITER project along with its projected ~ petabyte per day data generation presents a unique challenge, but also an opportunity for the fusion community to rethink, optimize, and enhance our scientific discovery process. Recognizing this, collaborative research with computational scientists was undertaken over the past several years to create a framework for large-scale data movement across wide-area networks (WANs), to enable global near-real time analysis of fusion data. This would broaden the available computational resources for analysis/simulation, and increase the number of researchers actively participating in experiments. An official demonstration of this framework for fast, large data transfer and real-time analysis was carried out between the KSTAR tokamak in Daejeon, Korea and PPPL in Princeton, USA. Streaming large data transfer, with near real-time movie creation and analysis of the KSTAR Electron Cyclotron Emission imaging (ECEI) data, was performed using the I/O framework ADIOS, and comparisons made at PPPL with simulation results from the XGC1 code. These demonstrations were made possible utilizing an optimized network configuration at PPPL, which achieved over 8.8 Gbps (88% utilization) in throughput tests from NFRI to PPPL. This demonstration showed the feasibility for large-scale data analysis of KSTAR data, and provides a nascent framework to enable use of globally distributed computational and personnel resources in pursuit of scientific knowledge from the ITER experiment.

43 PARTICLE ACCELERATORS↗
NASA NTRS1993

Developing a space network interface simulator: The NTS approach

This paper describes the approach used to redevelop the Network Control Center (NCC) Test System (NTS), a hardware and software facility designed to make testing of the NCC Data System (NCCDS) software efficient, effective, and as rigorous as possible prior to operational use. The NTS transmits and receives network message traffic in real-time. Data transfer rates and message content are strictly controlled and are identical to that of the operational systems. NTS minimizes the need for costly and time-consuming testing with the actual external entities (e.g., the Hubble Space Telescope (HST) Payload Operations Control Center (POCC) and the White Sands Ground Terminal). Discussed are activities associated with the development of the NTS, lessons learned throughout the project's lifecycle, and resulting productivity and quality increases.

Hendrzak, Gary E.↗
NASA NTRS1992

Loop transfer recovery for general nonminimum phase discrete time systems. I - Analysis

A complete analysis of loop transfer recovery (LTR) for general nonstrictly proper, not necessarily minimum phase discrete time systems is presented. Three different observer-based controllers, namely, `prediction estimator' and full or reduced-order type `current estimator' based controllers, are used. The analysis corresponding to all these three controllers is unified into a single mathematical framework. The LTR analysis given here focuses on three fundamental issues: (1) the recoverability of a target loop when it is arbitrarily given, (2) the recoverability of a target loop while taking into account its specific characteristics, and (3) the establishment of necessary and sufficient conditions on the given system so that it has at least one recoverable target loop transfer function or sensitivity function. Various differences that arise in LTR analysis of continuous and discrete systems are pointed out.

Chen, Ben M.↗
NASA NTRS1990

Estimation of convective rain volumes utilizing the are-time-integral technique

Interest in the possibility of developing useful estimates of convective rainfall with Area-Time Integral (ATI) methods is increasing. The basis of the ATI technique is the observed strong correlation between rainfall volumes and ATI values. This means that rainfall can be estimated by just determining the ATI values, if previous knowledge of the relationship to rain volume is available to calibrate the technique. Examples are provided of the application of the ATI approach to gage, radar, and satellite measurements. For radar data, the degree of transferability in time and among geographical areas is examined. Recent results on transferability of the satellite ATI calculations are presented.

Johnson, L. Ronald↗
DOE OSTI2021

Flow-driven spectral chaos (FSC) method for simulating long-time dynamics of arbitrary-order non-linear stochastic dynamical systems

Uncertainty quantification techniques such as the time-dependent generalized polynomial chaos (TD-gPC) use an adaptive orthogonal basis to better represent the stochastic part of the solution space (aka random function space) in time. However, because the random function space is constructed using tensor products, TD-gPC-based methods are known to suffer from the curse of dimensionality. Here, we introduce a new numerical method called the flow-driven spectral chaos (FSC) which overcomes this curse of dimensionality at the random-function-space level. The proposed method is not only computationally more efficient than existing TD-gPC-based methods but is also far more accurate. The FSC method uses the concept of enriched stochastic flow maps to track the evolution of a finite-dimensional random function space efficiently in time. To transfer the probability information from one random function space to another, two approaches are developed and studied herein. In the first approach, the probability information is transferred in the mean-square sense, whereas in the second approach the transfer is done exactly using a new theorem that was developed for this purpose. The FSC method can quantify uncertainties with high fidelity, especially for the long-time response of stochastic dynamical systems governed by ODEs of arbitrary order. Six representative numerical examples, including a nonlinear problem (the Van-der-Pol oscillator), are presented to demonstrate the performance of the FSC method and corroborate the claims of its superior numerical properties. Finally, a parametric, high-dimensional stochastic problem is used to demonstrate that when the FSC method is used in conjunction with Monte Carlo integration, the curse of dimensionality can be overcome altogether.

(nonlinear) stochastic dynamical systems↗
NASA NTRS1989

Low gravity transfer line chilldown

A code has been developed that solves for the transfer line chilldown time and flow and heat transfer characteristics in one-g environment. The code solves the transient, one dimensional, space averaged mass, momentum, and energy conservation equations for liquid-vapor two-phase flow in tubes. The physical configuration solved is that appropriate for bottom coolant injection in a vertically supported heated tube. Four distinct regions are considered consecutively: fully liquid, inverted annular, dispersed, and fully vapor flow. The conservation equations for both the liquid and the vapor are solved in each region separately. Also, in each region the mass and energy transport between each phase as well as the energy and momentum transport between the tube wall and the fluid are accounted for. A finite wall thickness is also considered. The model described above was solved numerically through a mixed finite difference scheme with forward time marching. The inverted annular regime was resolved using a semi-implicit finite differencing while the dispersed regime was solved explicitly. Also, a staggered mesh was used in which the velocity was resolved at mesh boundaries while all other field variables were resolved at the mesh centroids. Different mesh sizes were used depending on the region of solution. A coarse mesh was used in the dispersed flow region while a much finer mesh was used in both the inverted annular flow region and the tube walls.

B. N. Antar↗
NASA NTRS1995

Low gravity transfer line chilldown

A code has been developed that solves for the transfer line chilldown time and flow and heat transfer characteristics in one-g environment. The code solves the transient, one dimensional, space averaged mass, momentum and energy conservation equations for liquid-vapor two-phase flow in tubes. The physical configuration solved is that appropriate for bottom coolant injection in a vertically supported heated tube. Four distinct regions are considered consecutively: fully liquid. inverted annular. dispersed and fully vapor flow. The conservation equations for both the liquid and the vapor are solved in each region separately. Also, in each region the mass and energy transport between each phase as well as the energy and momentum transport between the tube wall and the fluid are accounted for. A finite wall thickness is also considered.

Antar, B. N.↗
NASA NTRS1998

Midcourse Space Experiment Data Certification and Technology Transfer

The University of Alabama in Huntsville contributes to the Technical Management of the Midcourse Space Experiment Program, to the Certification of the Level 2 data produced by the Midcourse Space Experiment's suite of in-orbit imaging radiometers, imaging spectro-radiometers and an interferometer and to the Transfer of the Midcourse Space Experiment Technology to other Government Programs. The Technical Management of the Midcourse Space Experiment Program is expected to continue through out the spacecraft's useful life time. The Transfer of Midcourse Space Experiment Technology to other government elements is expected to be on a demand basis by the United States Government and other organizations. The University, of Alabama Huntsville' contribution specifically supports the Principal Investigator's Executive Committee, the Deputy Principal Investigator for Data Certification and Technology Transfer team, the nine Ultraviolet Visible Imagers and Spectrographic Imagers (UVISI) and the Pointing and Alignment of all eleven of the science instruments. The science instruments effectively cover the 0.1 to 28 micron spectral region. The Midcourse Space Experiment spacecraft, launched April 24, 1996, is expected to have a 5 year useful lifetime. The cryogenically cooled IR sensor, SPIRIT III, performed through February, 1997 when its cryogen expired. A pre-launch, ground based calibration of the instruments provided a basis for the pre-launch certification of the Level 2 data base these instruments produce. With the spacecraft in-orbit the certification of the instrument's Level 2 data base was extended to the in-orbit environment.

Pollock, David B.↗
NASA NTRS1986

Time-dependent mixed convection heat transfer from a sphere in a micro-gravity environment

A fundamental problem of interest for crystal growth in micro-gravity applications involves the mixed convection heat transfer from a sphere in a uniform flow of fluid at a differing temperature. Under the combined influence of the imposed free stream as well as an induced buoyancy force due to thermal expansion of the fluid, the heat transfer from the sphere will be different from that of either the pure forced convection flow or the pure free convection flow. For the present study, the method of matched asymptotic expansions is applied to the laminar flow problem of an impulsively heated, impulsively started sphere in an originally quiescent fluid. Time series expansions are developed for the dependent variables by acknowledging the existence of two distinct regions: one, an inner region, near the sphere, in which viscous effects are significant; and two, an outer region in which the fluid may be treated as inviscid. The time series expansions are developed in terms of the Reynolds number and Richardson number (Buoyancy Parameter), and the relevant heat transfer and drag coefficients are calculated and plotted.

Hommel, Mark J.↗
NASA NTRS1990

Launching lunar missions from Space Station Freedom

The relative orbital motion of Space Station Freedom and the moon places practical constraints on the timing of launch/return transfer trajectories. This paper describes the timing characteristics as well as the Delta-V variations over a representative cycle of launch/return opportunities. On average, the minimum-Delta-V transfer opportunities occur at intervals of 9 days. However, there is a significant nonuniform variation in this timing interval, as well as the minimum stay time at the moon, over the short cycle (51 days) and the long cycle (18.6 years). The advantage of three-impulse transfers for extending the launch window is also described.

Friedlander, Alan↗