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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Optimal Sampling of a Reaction Coordinate in Molecular Dynamics

Estimating how free energy changes with the state of a system is a central goal in applications of statistical mechanics to problems of chemical or biological interest. From these free energy changes it is possible, for example, to establish which states of the system are stable, what are their probabilities and how the equilibria between these states are influenced by external conditions. Free energies are also of great utility in determining kinetics of transitions between different states. A variety of methods have been developed to compute free energies of condensed phase systems. Here, I will focus on one class of methods - those that allow for calculating free energy changes along one or several generalized coordinates in the system, often called reaction coordinates or order parameters . Considering that in almost all cases of practical interest a significant computational effort is required to determine free energy changes along such coordinates it is hardly surprising that efficiencies of different methods are of great concern. In most cases, the main difficulty is associated with its shape along the reaction coordinate. If the free energy changes markedly along this coordinate Boltzmann sampling of its different values becomes highly non-uniform. This, in turn, may have considerable, detrimental effect on the performance of many methods for calculating free energies.

Pohorille, Andrew↗
NASA NTRS2001

Calculating Free Energies Using Average Force

A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

Darve, Eric↗
NASA NTRS1976

A summary of the ECAS performance and cost results for MHD system

The interagency-funded, NASA-coordinated Energy Conversion Alternatives Study (ECAS) has studied the potential of various advanced power plant concepts using coal and coal-derived fuel. Principle studies were conducted through prime contracts with the General Electric Company and the Westinghouse Electric Corporation. The results indicate that open-cycle coal-fired direct-preheat MHD systems have potentially one of the highest coal-pile-to-bus-bar efficiencies and also one of the lowest costs of electricity (COE) of the systems studied. Closed-cycle MHD systems may have the potential to approach the efficiency and COE of open-cycle MHD. The 1200-1500 F liquid-metal MHD systems studied do not appear to have the potential of exceeding the efficiency or competing with the COE of advanced steam plants.

Seikel, G. R.↗
NASA NTRSDate not supplied

Controls for Electrified Aircraft Propulsion

Advanced electrified aircraft propulsion (EAP) concepts with integrated power, propulsion, and thermal systems require the development of equally sophisticated controllers to fly safe and efficient missions. Hybrid electric aircraft utilize electric machines mechanically coupled to the engine shafts to extract and insert power for a variety of purposes. Additionally, electric machines may drive propulsive fans pulling from a combination of on-board energy storage devices and engine extracted power. NASA’s investment in hybrid electric aircraft hardware-in-the-loop testing enables controls research on representative engine models using a novel emulation and scaling methodology. High-voltage, high-power electrical powertrain presents several technical risks at altitude. High-power requires high efficiency to minimize losses. Superconducting electric machines and power distribution research at NASA has identified key challenges with potential controls solutions. These risks necessitate the development of controllers robust to model uncertainty, disturbances, and fault conditions. System health management and fault detection schemes play an important role in a multi-layer controls approach that utilizes a supervisor which oversees inner loops for the highly coupled power, propulsion, and thermal systems. Such a supervisory controller enables coordinates energy transfer between engines, energy storage devices, electric machines, propulsors, and heat exchangers. Existing methods have shown an improvement in engine operability using the hybrid electric powertrain.

Halle E Buescher↗
NASA NTRS1975

Quasicoordinate equations for flexible spacecraft

Equations of motion equivalent to Lagrange's equations for generalized coordinates can be formulated in quasi-coordinate form. An analysis of the resulting equations is conducted and some alternative methods are considered. It is found that Lagrange's quasi-coordinate equations produce precisely the same equations of motion for any material system as would energy from the combination of Lagrange's generalized coordinate equations and Euler's rotational equation in vector form.

Likins, P. W.↗
NASA NTRS1992

Thermocapillary Bubble Migration - An Oseen-Like Analysis of the Energy Equation

The thermocapillary migration of a bubble in a liquid possessing a temperature gradient is analyzed in the limit of large Reynolds and Marangoni numbers. Crespo and Manuel (1983) performed an analysis in this limit wherein energy conduction is completely neglected and obtained the bubble migration velocity using energy dissipation arguments. In the present analysis, performed in a coordinate system moving with the bubble, the velocity field in the convection term in the energy equation is approximated in an Oseen-like manner by replacing it with the velocity field far away from the bubble (i.e., the migration velocity of the bubble). Conduction is retained to satisfy the zero conductive heat flux boundary condition on the bubble surface. An approximate solution has been obtained for the Oseen-like energy equation. The bubble velocity obtained using energy dissipation considerations is in agreement with the result of Crespo and Manuel. The solution shows the thermal boundary layer and wake structure in the vicinity of the bubble. The Oseen-like analysis, however, has inherent limitations, as the flow penetrates the bubble surface. These issues are discussed and the result are compared to those in the literature.

Balasubramaniam, R.↗
NASA NTRS1991

Computation of three-dimensional flows using two stream functions

An approach to compute 3-D flows using two stream functions is presented. The method generates a boundary fitted grid as part of its solution. Commonly used two steps for computing the flow fields are combined into a single step in the present approach: (1) boundary fitted grid generation; and (2) solution of Navier-Stokes equations on the generated grid. The presented method can be used to directly compute 3-D viscous flows, or the potential flow approximation of this method can be used to generate grids for other algorithms to compute 3-D viscous flows. The independent variables used are chi, a spatial coordinate, and xi and eta, values of stream functions along two sets of suitably chosen intersecting stream surfaces. The dependent variables used are the streamwise velocity, and two functions that describe the stream surfaces. Since for a 3-D flow there is no unique way to define two sets of intersecting stream surfaces to cover the given flow, different types of two sets of intersecting stream surfaces are considered. First, the metric of the (chi, xi, eta) curvilinear coordinate system associated with each type is presented. Next, equations for the steady state transport of mass, momentum, and energy are presented in terms of the metric of the (chi, xi, eta) coordinate system. Also included are the inviscid and the parabolized approximations to the general transport equations.

Greywall, Mahesh S.↗
NASA NTRS1984

A kinetic energy analysis of the meso beta-scale severe storm environment

Analyses are performed of the meso beta-scale (20-200 km wavelengths and several hours to one-day periods) severe storm kinetic energy balance on the fifth day of the AVE SESAME campaign of May 1979. A 24-hr interval covering the antecedent, active and post-convective outbreak activity over Oklahoma are considered. Use is made of the kinetic energy budget equation (KEBE) for a finite volume in an isobaric coordinate system. Rawindsonde data with 75 km resolution were treated. The KEBE model covered changes in kinetic energy due to the cross contour flows, horizontal and vertical components of flux divergence, and volumic mass changes on synoptic and subsynoptic scales. The greatest variability was concentrated above 400 mb height and over the most intense storm activity. Energy was generated at the highest rates in divergence and decreased the most in convection. The meso beta-scale lacked sufficient resolution for analyzing mesoscale activity.

Fuelberg, H. E.↗
NASA NTRS1983

A theoretical study on the mechanism of electronic to vibrational energy transfer in Hg/3P/ + CO

The mechanism of electronic-to-vibrational (E-V) energy transfer in Hg(3P) + CO collisions has been studied theoretically. The configuration interaction (CI) method was employed to calculate potential energy surfaces of the collision system. A simplified theoretical model, based on the reaction coordinate concept and the calculated potential energy characteristics, was used to discuss the mechanism of the singlet-triplet transition and the energy disposal in the collision. The results obtained were that: (a) the quenching process processed via a collision complex mechanism; and that (b) the triplet-singlet transition occurs near the collinear geometry. A model classical trajectory calculation gives a product CO vibrational distribution in good agreement with the experimental result.

Kato, S.↗
NASA NTRS1982

A global model of the neutral thermosphere in magnetic coordinates based on OGO 6 data

Data from the OGO 6 satellite have been analyzed in magnetic latitude and magnetic local time coordinates for various seasons and magnetic activity levels. These measurements show considerable detail, particularly in the auroral regions where the energy inputs are well organized in this coordinate system. This detail is not readily observed in models based on geographic coordinates. Atomic oxygen and helium densities and a parameter related to the molecular nitrogen density were analyzed. The long-term averages of these quantities are presented in graphical form and as analytic functions to provide models of these thermospheric parameters. The atomic oxygen and helium densities show minima at high latitudes in the postmidnight sector for nearly all seasons and magnetic activity levels. The exospheric temperature inferred from the N2 density increases toward high latitudes for all seasons and all magnetic activity levels. This inferred temperature is about 300 deg K higher at the summer magnetic pole than at the winter magnetic pole.

Stehle, C. G.↗
NASA NTRS1975

Data analysis for Skylab proton spectrometer

The measured values are compared to values derived from a proton environment model. Spectral data are compared, the omni-directional fluxes are found, a range of assumed pitch angle distributions are established, and the values which would be seen by an idealized proton spectrometer immersed in the model environment are computed. The measured values and calculated values are summed over time, then ratiod to provide spectral correction factors. The data are tabulated according to location, pitch angle, energy, assumed pitch angle distribution, and orientation in the earth-fixed coordinate system. With the aid of this data, detailed corrections to the proton model environment are derived. Best-fit, energy-dependent pitch angle distributions are also obtained. Some information is derived concerning the east-west asymmetry.

Hill, C. W.↗
NASA NTRS1952

Axisymmetric supersonic flow in rotating impellers

General equations are developed for isentropic, frictionless, axisymmetric flow in rotating impellers with blade thickness taken into account and with blade forces eliminated in favor of the blade-surface function. It is shown that the total energy of the gas relative to the rotating coordinate system is dependent on the stream function only, and that if the flow upstream of the impeller is vortex-free, a velocity potential exists which is a function of only the radial and axial distances in the impeller. The characteristic equations for supersonic flow are developed and used to investigate flows in several configurations in order to ascertain the effect of variations of the boundary conditions on the internal flow and the work input. Conditions varied are prerotation of the gas, blade turning rate, gas velocity at the blade tips, blade thickness, and sweep of the leading edge.

Goldstein, Arthur W↗
NASA NTRS2013

On the Use of Quartic Force Fields in Variational Calculations

The use of quartic force fields (QFFs) has been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this paper we outline and discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine(-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can effectively describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods. Cases are referenced where variational computations coupled with transformed QFFs produce accuracies compared to experiment for fundamental frequencies on the order of 5 cm(exp −1) and often as good as 1 cm(exp −1).

quartic force field↗
NASA NTRS1976

Streamline curvature effects on turbulent boundary layers

A theoretical tool has been developed for predicting, in a nonempirical manner, effects of streamline curvature and coordinate-system rotation on turbulent boundary layers. The second-order closure scheme developed by Wilcox and Traci has been generalized for curved streamline flow and for flow in a rotating coordinate system. A physically based straightforward argument shows that curvature/rotation primarily affects the turbulent mixing energy; the argument yields suitable curvature/rotation terms which are added to the mixing-energy equation. Singular-perturbation solutions valid in the wall layer of a curved-wall boundary layer and a fully developed rotating channel flow demonstrate that, with the curvature/rotation terms, the model predicts the curved-wall and the rotating coordinate system laws of the wall. Results of numerical computations of curved-wall boundary layers and of rotating channel flow show that curvature/rotation effects can be computed accurately with second-order closure.

Wilcox, D. C.↗
NASA NTRS1998

Unstructured Finite Volume Computational Thermo-Fluid Dynamic Method for Multi-Disciplinary Analysis and Design Optimization

This paper describes a finite volume computational thermo-fluid dynamics method to solve for Navier-Stokes equations in conjunction with energy equation and thermodynamic equation of state in an unstructured coordinate system. The system of equations have been solved by a simultaneous Newton-Raphson method and compared with several benchmark solutions. Excellent agreements have been obtained in each case and the method has been found to be significantly faster than conventional Computational Fluid Dynamic(CFD) methods and therefore has the potential for implementation in Multi-Disciplinary analysis and design optimization in fluid and thermal systems. The paper also describes an algorithm of design optimization based on Newton-Raphson method which has been recently tested in a turbomachinery application.

Majumdar, Alok↗
NASA NTRSDate not supplied

TPSAS-NF1676L-23246-DND

The Arctic Radiation-IceBridge Sea and Ice Experiment (ARISE) was conducted from Fairbanks, Alaska during the September transition in the Beaufort-Chukchi Seas. Fifteen missions were flown with a NASA C-130 to characterize clouds, sea-ice, and associated radiative properties over a wide range of conditions. The advanced instrumentation payload included broadband and spectral radiometers, in-situ cloud probes, a laser altimeter and digital camera system. The flight profiles were tightly coordinated with multiple intersecting satellite overpasses allowing for a thorough evaluation of the Clouds and the Earth's Radiant Energy System (CERES) satellite climate data products. Thus, a rich dataset was acquired to help better understand cloud radiative effects as sea-ice conditions are changing due to arctic warming. The mission also acquired measurements to supplement the ongoing Operation Icebridge campaign. An overview of the mission operations, preliminary results, and a description of the datasets now available to the scientific community, will be presented.

William L Smith, Jr↗