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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Electronic Transition Dipole Moments in Relativistic Coupled-Cluster Theory: the Finite-Field Method

The determination of the matrix elements of single-electron operators for the transitions between electronic states (primarily, the dipole moments of electron transitions) is one of the critical problems in simulating the atomic and molecular spectra. In this study, the efficiency of a simple version of the finite-field method for calculating these values within the Fock-space coupled-cluster theory has been investigated.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1972

Analysis of flight data on boundary layer transition at high angles of attack

Boundary layer transition data were obtained on the flight of two cones which reentered at velocities of about 7.0 km/sec. One cone reentered at a nominal zero degree angle of attack and the other, due to an anomaly above the earth atmosphere, reentered at local angles of attack up to 7.0 km/sec. The transition data were obtained from on-board acoustic and electrostatic sensors. A description of the design, calibration, and method used to detect transition from the sensors is included. The flow field calculation used to obtain the local flow properties on the cones is described. Finally, the transition data found from both cone flights is correlated.

Haigh, W. W.↗
NASA NTRS1993

Transition elements based on transfinite interpolation

In this study the transfinite interpolation methodology, a 'blending-function' method in particular, is utilized for the formulation of transition elements. The method offers a formal way of meeting continuity requirements in a transition element. Element shape functions are derived by blending the continuity requirements of individual boundary segments. The blending directions are naturally orthogonal in rectangular domains therefore interpolation of the boundaries over rectangular 2D and 3D elements can be performed with minimal effort. In triangular domains, however, the choice of blending directions and interpolants is not straightforward. For that reason, two interpolation techniques are proposed for blending of the boundaries of triangular domains. A series of transition elements of various classes compatible with elements of different orders and dimensions is developed and the full potential of the transfinite interpolation, as it applies to element formulation, is explored.

Odabas, Onur R.↗
DOE OSTI2014

Continuity of states between the cholesteric → line hexatic transition and the condensation transition in DNA solutions

A new method of finely temperature-tuning osmotic pressure allows one to identify the cholesteric → line hexatic transition of oriented or unoriented long-fragment DNA bundles in monovalent salt solutions as first order, with a small but finite volume discontinuity. This transition is similar to the osmotic pressure-induced expanded → condensed DNA transition in polyvalent salt solutions at small enough polyvalent salt concentrations. Therefore there exists a continuity of states between the two. This finding with the corresponding empirical equation of state, effectively relates the phase diagram of DNA solutions for monovalent salts to that for polyvalent salts and sheds some light on the complicated interactions between DNA molecules at high densities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Chemomechanical Coupling in Hexameric Protein–Protein Interfaces Harnesses Energy within V-Type ATPases

ATP synthase is the most prominent bioenergetic macromolecular motor in all life forms, utilizing the proton gradient across the cell membrane to fuel the synthesis of ATP. Notwithstanding the wealth of available biochemical and structural information inferred from years of experiments, the precise molecular mechanism whereby vacuolar (V-type) ATP synthase fulfills its biological function remains largely fragmentary. Recently, crystallographers provided the first high-resolution view of ATP activity in Enterococcus hirae V1-ATPase. Employing a combination of transition-path sampling and high-performance free-energy methods, the sequence of conformational transitions involved in a functional cycle accompanying ATP hydrolysis has been investigated in unprecedented detail over an aggregate simulation time of 65 μs. Our simulated pathways reveal that the chemical energy produced by ATP hydrolysis is harnessed via the concerted motion of the protein–protein interfaces in the V1-ring, and is nearly entirely consumed in the rotation of the central stalk. Surprisingly, in an ATPase devoid of a central stalk, the interfaces of this ring are perfectly designed for inducing ATP hydrolysis. However, in a complete V1-ATPase, the mechanical property of the central stalk is a key determinant of the rate of ATP turnover. The simulations further unveil a sequence of events, whereby unbinding of the hydrolysis product (ADP + Pi) is followed by ATP uptake, which, in turn, leads to the torque generation step and rotation of the center stalk. Molecular trajectories also bring to light multiple intermediates, two of which have been isolated in independent crystallography experiments.

Chemistry↗
NASA NTRS1993

An investigation of nonsimultaneous laser-induced fluorescence

An alternative to simultaneous, two-line laser-induced fluorescence for thermodynamic property measurement is presented. This spectroscopic approach is similar to multiple-overheat hot-wire anemometry and is based on laser excitation of different fluorescence transitions for separate, sequential wind tunnel runs. Both fluctuating and mean thermodynamic property measurements seem to be achievable with this method without exciting the transitions during the same laser pulse.

Fletcher, D. G.↗
NASA NTRS2024

Enhancing Cargo Transportation by Reducing Airship Operating Costs

The cargo sector, contributing 8% of global greenhouse gas emissions, requires immediate action as the transportation industry gradually shifts towards greener energy solutions. In place of conventional cargo transportation, airships provide both an emission-free and cost-effective alternative. However, the cost of helium is increasing with time, making helium unsustainable to use for current state-of-the-art airships in the long term. This report explores and examines a variety of strategies and methods to make the transition to airships smoother, addressing cost concerns to ensure a beneficial shift for both aviation and cargo sectors. The main methods that have been explored and proposed are the conservation of helium through the usage of superheated steam, recycling helium using a cryogenic distillation system, ensuring the use of an efficient propulsion system, ensuring the use of an efficient electrical system—a hydrogen fuel system, and a path-finding algorithm (A* algorithm) to navigate through hazardous weather. By implementing these systems, sustainable airships can be achievable due to the concern of high-costs being greatly minimized.

Ahana Mitra↗
NASA NTRS1982

Laser-excitation technique for the measurement of absolute transition probabilities of weak atomic lines

A new technique is presented for the measurement of transition probabilities for weak allowed, intersystem, and forbidden lines. The method exploits the fact that oscillator strength is proportional to the number of stimulated absorptions and emissions produced by a narrow-band laser pulse of known energy which is in resonance with an atomic transition. The method is tested for a particular transition of Mg I with a known oscillator strength value and of appropriate magnitude. The number densities are measured using a Mach-Zehnder interferometer and the hook method for the lower level population and by measuring an absorption-equivalent width for the other. The apparatus consisted of a high-power tunable laser and a magnesium oven to produce excited Mg vapor, and a laser-plasma background continuum. The results are in good agreement with theoretical and other experimental data.

Kwong, H. S.↗
NASA NTRS2001

Weather Prediction Improvement Using Advanced Satellite Technology

We discuss in this paper some of the problems that exist today in the fall utilization of satellite data to improve weather forecasts and we propose specific recommendations to solve them. This discussion can be viewed as an aspect of the general debate on how best to organize the transition from research to operational satellites and how to evaluate the impact of a research instrument on numerical weather predictions. A method for providing this transition is offered by the National Polar-Orbiting Operational Environmental Satellite System (NPOESS) Preparatory Project (NPP). This mission will bridge the time between the present NOAA and Department of Defense (DOD) polar orbiting missions and the initiation of the converged NPOESS series and will evaluate some of the Earth Observing System (EOS) instruments as appropriate for operational missions. Thus, this mission can be viewed as an effort to meet the operational requirements of NOAA and DOD and the research requirements of NASA. More generally, however, it can be said that the process of going from the conception of new, more advanced instruments to their operational implementation and full utilization by the weather forecast communities is not optimal. Instruments developed for research purposes may have insufficient funding to explore their potential operational capabilities. Furthermore, instrument development programs designed for operational satellites typically have insufficient funding for assimilation algorithms needed to transform the satellite observations into data that can be used by sophisticated global weather forecast models. As a result, years often go by before satellite data are efficiently used for operational forecasts. NASA and NOAA each have unique expertise in the design of satellite instruments, their use for basic and applied research and their utilization in weather and climate research. At a time of limited resources, the two agencies must combine their efforts to work toward common goals of full utilization of satellite data. This is a challenge that requires the assimilation of myriad new data into increasingly sophisticated numerical forecast models that run on increasingly sophisticated computer systems. In section II, we briefly outline the impact of satellite data on the quality of the National Centers for Environmental Prediction (NCEP) forecasts. In section III, we describe the present status of the utilization of satellite data in NCEP models and the challenges that lie ahead. In section IV, we propose solutions whose goals are summarized in section V.

Einaudi, Franco↗
DOE OSTI2019

A solvable problem in statistical mechanics: The dipole-type Hamiltonian mean field model

The present study documents a type of mean field approximation inspired by the dipole interaction model, which is analytically solved in the canonical and microcanonical ensembles. The current calculations were derived from the Hamiltonian mean field model developments. After describing the canonical partition function, the free and internal energies, magnetization, and specific heat are derived and graphically depicted. In the microcanonical ensemble, the entropy is calculated as well as other thermodynamic properties. The system shows a second-order phase transition emphasizing that both methods coincide, which is only valid only in equilibrium. In addition, the current model represents a nonsymmetric Hamiltonian mean field model that shows a phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-F-P-01: Changing Your Oncology Information System: A Detailed Process and Lessons Learned

Purpose: Radiation Oncology departments are faced with many options for pairing their treatment machines with record and verify systems. Recently, there is a push to have a single-vendor-solution. In order to achieve this, the department must go through an intense and rigorous transition process. Our department has recently completed this process and now offer a detailed description of the process along with lessons learned. Methods: Our cancer center transitioned from a multi-vendor department to a single-vendor department over the 2015 calendar year. Our staff was partitioned off into superuser groups, an interface team, migration team, and go-live team. Six months after successful implementation, a detailed survey was sent to the radiation oncology department to determine areas for improvement as well as successes in the process. Results: The transition between record and verify systems was considered a complete success. The results of the survey did point out some areas for improving inefficiencies with our staff; both interactions between each other and the vendors. Conclusion: Though this process was intricate and lengthy, it can be made easier with careful planning and detailed designation of project responsibilities. Our survey results and retrospective analysis of the transition are valuable to those wishing to make this change.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1991

Absolute cascade-free cross-sections for the 2S to 2P transition in Zn(+) using electron-energy-loss and merged-beams methods

Absolute cascade-free excitation cross-sections in an ion have been measured for the resonance 2S to 2P transition in Zn(+) using electron-energy-loss and merged electron-ion beams methods. Measurements were carried out at electron energies of below threshold to 6 times threshold. Comparisons are made with 2-, 5-, and 15-state close-coupling and distorted-wave theories. There is good agreement between experiment and the 15-state close-coupling cross-sections over the energy range of the calculations.

Smith, Steven J.↗
DOE OSTI2025

Understanding Pore Filling Processes and Adsorption/Desorption Hysteresis in Nanoporous Metal–Organic Frameworks: Insights from Grand Canonical Monte Carlo Simulations and Free Energy Calculations

Grand canonical Monte Carlo (GCMC) simulations were used to investigate pore filling and hysteresis in nanoporous metal-organic frameworks (MOFs). Adsorption and desorption isotherms were calculated for argon at 87 K in 1866 MOFs from the CoRE MOF database and for short n-alkanes in selected MOFs, keeping the adsorbent structure rigid. Analysis of the molecular configurations showed two different mechanisms and origins of hysteresis: one involving a transition of the adsorbate arrangement in the pores similar to a gas-to-liquid transition associated with a large change in the loading and one more similar to a liquid-to-solid transition associated with a relatively small change in the loading. Our GCMC simulations in MOFs with diverse pore topologies indicate exceptions to an empirical relationship for the minimum diameter of a cylindical pore required for hysteresis as a function of the adsorbate diameter and reduced temperature. The simulations reveal some structures where isotherms exhibit two steps in the adsorption branch and only one step in the desorption branch. Hysteresis loops with a different number of adsorption and desorption steps are not common. Here, to better understand why hysteresis is observed in the GCMC simulations, the concept of the transition probability for observing a step in the adsorption isotherm at a given pressure in a GCMC simulation is introduced. We used two different methods to calculate the transition probabilities and find that these yield comparable results. Furthermore, the transition probability provides a measure for the length of GCMC simulations to yield reliable results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Methods of galactic heavy ion transport

Two methods of calculating the transition of galactic heavy ions in the earth's atmosphere are compared with respect to accuracy, generality, and computer efficiency. The most general method is shown to have the highest accuracy and is a simple numerical procedure.

Wilson, John W.↗
DOE OSTI2016

Spin reorientation transition in Sm{sub 0.5}Tb{sub 0.5}FeO{sub 3} orthoferrite single crystal

Single crystal of Sm{sub 0.5}Tb{sub 0.5}FeO{sub 3} was grown by an optical floating zone method. The spin reorientation transition behavior (Γ{sub 2} → Γ{sub 24} → Γ{sub 4}) is observed in the temperature range from 150 to 250 K. The dynamics of spin reorientation transition is studied by terahertz time-domain spectroscopy (THz-TDS). FM mode was only discovered when temperature is below 55 K. And the FM mode resonant frequency increases from 0.216 THz to 0.268 THz with temperature deceasing from 55 K to 39 K. The AFM mode resonant frequency is fixed at 0.542 THz except in the very low temperature range. Our results demonstrate that THz-TDS is an effective means to study the dynamical iron ions SRT in RFeO{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A study of shock initiation experiments for the explosive PBX 9502 using three reactive burn models

Shock to detonation transition (SDT) experiments are essential in calibrating and validating reactive burn models for explosives. This work investigates the large collection of SDT test data for the explosive PBX 9502 at ambient temperature that was presented by Gustavsen, Sheffield, and Alcon [Journal of Applied Physics, 99, 114907 (2006)]. We first analyze the experimental data and compare two different methods of determining the shock transition time/distance (namely, the bilinear method and the single-curve method). This reveals some of the uncertainty in estimating shock transition points, which contributes to scatter in Pop-plot data. Next, we compare the WSD, AWSD, and SURFplus reactive burn models for a collection of approximately 20 experimental shots using the FLAG hydrocode. Error estimates are used to quantify how well each reactive burn model (and their respective parameter calibrations) performs at predicting the SDT process for a range of loading conditions. Additionally, the importance of mesh resolution and numerical dissipation in SDT simulations will be assessed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗