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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Chemistry by Way of Density Functional Theory

In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1978

Rotational inelasticity in high-energy H2-H2 collisions

Rotational cross sections for transitions in the H2-H2 system have been calculated for energies up to about 2.0 eV and for rotor levels up to j = 11 in the effective potential approximation. The cases of para H2-para H2, ortho H2-ortho H2 and ortho H2-para H2 are considered. Correlations and trends in the cross sections have been examined, and it is shown that the high-energy collisions are dominated by coupling effects. The results of this analysis also suggest that the collision process may be profitably viewed as a diffusion of probability among the levels.

Ramaswamy, R.↗
NASA NTRS2000

Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous mixing. A similar difficulty may be encountered in any method relying on global modifications of phase space.

Darve, Eric↗
NASA NTRS2010

Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very loud incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it. The scattering weave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts the exchange approximation has only been considered. We calculate the laser assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

Bhatia, A. K.↗
NASA NTRS2009

Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very low incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it The scattering wave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts, the exchange approximation has only been considered. We calculate the laser-assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

Bhatia, Anand K.↗
NASA NTRS1995

Solar wind theory and modelling

The outflow of coronal plasma into interplanetary space is a consequence of the coronal heating process. Therefore the formation of the corona and the acceleration of the solar wind should be treated as a single problem. Traditionally the mass or particle flux emanating from the extended corona has been thought of as being determined by the coronal temperature or scale height and the coronal (base) density. This argument follows from considerations of the momentum balance of the corona-wind system from which one obtains models of a close to hydrostatic corona out to the critical point where the flow becomes supersonic. With this approach to the acceleration of the wind is has been difficult to reconcile the relatively small variation observed in the proton flux at 1 AU with the predicted exponential dependence of the proton flux on the coronal temperature. In this talk we would like to emphasize another approach in which coronal energetics play the primary role. The deposition of energy into the corona through some 'mechanical' energy flux is balanced by the various energy sinks available to the corona and the sum of these processes determine the coronal structure, i.e. its temperature and density. The corona loses energy through heat conduction into the transition region, through radiative losses, and through the gravitational potential energy and kinetic energy put into the solar wind itself. We will show from a series of models of the chromosphere transition region-corona-solar wind system that most of the energy deposited in a magnetically open region will go into the solar wind, with roughly half going into kinetic energy and half into lifting the plasma out of the solar gravity field. The coronal base density will adjust itself in such a way that the heat conductive flux flowing into the transition region is radiated away in the upper chromosphere. The coronal temperature is set by the requirements that most of the deposited energy goes into accelerating the solar wind; the coronal scale height will adjust itself so that the solar wind energy losses conform to the amplitude of the input energy. These processes are modified by the 'mode' of energy deposition, and we will show the effects on coronal structure of changing the parameters describing coronal heating as well as the effects of including a helium fluid in the models. However, the location, scale height and/or form of the energy deposition (i.e. heating or direct acceleration) are not too important for the solar wind, the coronal density and temperature structure will vary with the 'mode' of energy deposition, but the solar wind mass flux depends mainly on the amplitude of the energy flux.

Hansteen, Viggo H.↗
NASA NTRS1995

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1976

Double-quantum vibrational energy transfer in the O3-CO and O3-OCS systems

Using the CO2 laser induced fluorescence technique at 298 K for excitation of the P(30) transition in O3 or the P(22) transition in OCS, double-quantum vibrational energy transfer was studied in the O3-CO and O3-OCS binary gas systems. Rapid rates were observed for energy transfer from the CO (nu = 1) to the coupled O3(200), O3(101), and O3(002) levels, as well as for the transfer from the coupled O3(001) and O3(100) levels to the OCS(020) level. Deactivation of OCS by N2, Ar, and OCS was studied and deactivation rate constants were measured. The experimental results are compared with those calculated using the first order perturbation theory of dipole transition-moment interactions (Sharma and Brau, 1969) as modified by Tam (1972). An attempt is made to interpret the obtained results.

Hui, K.-K.↗
NASA NTRS2018

Payload Utilization in NASA's Space Launch System

With Space Policy Directive 1, the United States administration has directed the National Aeronautics and Space Administration’s (NASA’s) Human Exploration & Operations Mission Directorate (HEOMD) to return to the Moon with missions and infrastructure designed to support a sustained presence in cislunar space, with robotic and human lunar surface operations. NASA’s new deep space exploration system — the super heavy-lift Space Launch System (SLS), the Orion crew spacecraft and revamped launch facilities at Kennedy Space Center (KSC) — will enable NASA and its commercial and international partners to meet this goal for human exploration of deep space. SLS is the most capable launch vehicle for these efforts, as well as for sending robotic missions deep into the solar system, or even to interstellar space. The vehicle will be available in crew and cargo configurations in progressively more powerful block variants. The initial Block 1 lift capability of at least 26 metric tons (t) to trans-lunar injection (TLI) will be followed by a more powerful Block 1B with the power to loft more than 37 t to TLI. The ultimate Block 2 variant will lift more than 45 t to TLI. For payload accommodation, the Block 1 vehicle can utilize a 5 meter (m) fairing in its cargo configuration with the crew version also able to provide berths for 6U and 12U CubeSats as secondary payloads. The Block 1B crew vehicle will provide as much volume as the space shuttle payload bay in a Universal Stage Adapter (USA) for co-manifested payloads (CPLs). Block 1B cargo vehicles will offer 8.4 m-diameter fairings in 19.1 m and possibly longer lengths, with enough volume to accommodate lunar-orbiting habitat modules and other elements of NASA’s Gateway science outpost. For Mars-class payloads, larger fairings for the Block 2 cargo launcher are under consideration. For missions beyond the Earth-Moon system, SLS offers greater characteristic energy (C3) than any other launch vehicle, enabling shorter transit times or heavier payloads with more robust science packages for missions to the outer solar system. Indeed, the unmatched combination of thrust, payload volume and departure energy that SLS provides opens new opportunities for human and robotic exploration of deep space. This paper will provide an overview of the various vehicle block configurations, their capabilities and payload accommodations for sending primary, co-manifested and secondary payloads to deep space

Creech, Stephen D.↗
NASA NTRS2018

Payload Utilization in NASA's Space Launch System

A revitalized National Space Council has directed NASA to return to the moon, with a series of preparatory missions paving the way for eventual human exploration. NASA's new deep space exploration system -- the heavy-lift Space Launch System (SLS), the Orion crew spacecraft and revitalized launch facilities at Kennedy Space Center -- will enable NASA and its commercial and international partners to meet these goals for human deep space exploration. SLS will be the most capable launch vehicle for these efforts, with an initial Block 1 capability of at least 26 metric tons (t) to trans-lunar injection (TLI). A more powerful Block 1B, available in crew and cargo configurations, with have the power to loft more than 37 t to TLI; the ultimate Block 2 variant will lift more than 45 t to TLI. For payload utilization, the Block 1 vehicle will carry 13 6U CubeSats as secondary payloads while the Block 1B crew vehicle will provide as much volume as the space shuttle payload bay in a Universal Stage Adapter (USA). Block 1B cargo vehicles will offer 8.4 m fairings in 19.1 m and 27.4 m lengths, with enough volume to accommodate habitat modules and landers. For missions beyond the Earth-moon system, SLS offers greater characteristic energy (C3), enabling faster transit or heavier payloads to the outer planets. The first mission of SLS and Orion, launching no earlier than December 2019, will send Orion into lunar distant retrograde orbit (DRO) on an approximately 25-day shakedown cruise known as Exploration Mission-1 (EM-1), enabling NASA to verify and validate new systems before sending astronauts to deep space on the next exploration mission. The SLS program and its prime contractors have made significant progress toward first launch, with several major components of the vehicle completed and delivered to the Exploration Ground Systems (EGS) Program at Kennedy Space Center. Major forward work includes integrating tanks, engines and other major sections into the EM-1 core stage at Michoud Assembly Facility and then shipping the entire core stage assembly to Stennis Space Center. There, it will be installed in the refurbished B-2 test stand for a series of integrated stage tests culminating in a green run hotfire test. The Program's Spacecraft Payload Integration and Evolution (SPIE) Office, responsible for the in-space stage, adapters and payload interfaces, has largely completed its effort on the Block 1 vehicle and is supporting manufacture of the first Block 1B vehicle. This paper will provide an overview of the Block 1 vehicle, its expected capabilities, secondary payload accommodations and manufacturing status, including structural testing and the challenges of developing a new launch vehicle. A lookahead to the Block 1B vehicle and the payload utilization opportunities it will provide in the 2020s will also be discussed, including the unique capabilities of the vehicle.

Creech, Stephen D.↗
NASA NTRS1978

Application of NASA technology to a rapid transit system

NASA has established a new technology utilization program which involves full time, on-site contact with the user and is currently being applied in the development of the Metropolitan Dade County (Florida) Rapid Transit System. The NASA representative identifies technical problems while participating in daily activities and then draws on the agency's expertise to assist in solutions. NASA expertise assists in the construction of the rapid transit system in the areas of corrosion, solar energy utilization, quality assurance, and fire retardation.

Preston, E. R.↗
NASA NTRS1986

Shear deformation plate continua of large double layered space structures

A simple method is presented to model large rigid-jointed lattice structures as continuous elastic media with couple stresses using energy equivalence. In the analysis, the transition from the discrete system to the continuous media is achieved by expanding the displacements and the rotations of the nodal points in a Taylor series about a suitable chosen origin. The strain energy of the continuous media with couple stresses is then specialized to obtain shear deformation plate continua. Equivalent continua for single layered grids, double layered grids, and three-dimensional lattices are then obtained.

Hefzy, Mohamed Samir↗
NASA NTRS1971

Radioactive transitions in the helium isoelectronic sequence

The principles of the atomic spectrum theory are used to quantitatively analyze radiation transitions in two-electron helium-like atomic systems. Quantum theoretical methods, describing absorption and emission of a single photon in a radiative transition between two stationary states of an atomic system, reproduced the energy level diagram for the low lying states of helium. Reliable values are obtained from accurate variationally determined two-electron nonrelativistic wave functions for radiative transition probabilities of 2 3p states in the helium isoelectric sequence, and for the 2 1s and 2 3s1 states of the helium sequence.

Dalgarno, A.↗
NASA NTRS2014

Elastic Model Transitions: A Hybrid Approach Utilizing Quadratic Inequality Constrained Least Squares (LSQI) and Direct Shape Mapping (DSM)

A method for transitioning linear time invariant (LTI) models in time varying simulation is proposed that utilizes a hybrid approach for determining physical displacements by augmenting the original quadratically constrained least squares (LSQI) algorithm with Direct Shape Mapping (DSM) and modifying the energy constraints. The approach presented is applicable to simulation of the elastic behavior of launch vehicles and other structures that utilize discrete LTI finite element model (FEM) derived mode sets (eigenvalues and eigenvectors) that are propagated throughout time. The time invariant nature of the elastic data presents a problem of how to properly transition elastic states from the prior to the new model while preserving motion across the transition and ensuring there is no truncation or excitation of the system. A previous approach utilizes a LSQI algorithm with an energy constraint to effect smooth transitions between eigenvector sets with no requirement that the models be of similar dimension or have any correlation. This approach assumes energy is conserved across the transition, which results in significant non-physical transients due to changing quasi-steady state energy between mode sets, a phenomenon seen when utilizing a truncated mode set. The computational burden of simulating a full mode set is significant so a subset of modes is often selected to reduce run time. As a result of this truncation, energy between mode sets may not be constant and solutions across transitions could produce non-physical transients. In an effort to abate these transients an improved methodology was developed based on the aforementioned approach, but this new approach can handle significant changes in energy across mode set transitions. It is proposed that physical velocities due to elastic behavior be solved for using the LSQI algorithm, but solve for displacements using a two-step process that independently addresses the quasi-steady-state and non-steady-state contributions to the elastic displacement. For structures subject to large external forces, such as thrust or atmospheric drag, it is imperative to capture these forces when solving for elastic displacement. To simplify the mathematical formulation, assumptions are made regarding mass matrix normalization, constant external forcing, and constant viscous damping. These simplifications allow for direct solutions to the quasi-steady-state displacements through a process titled Direct Shape Mapping. DSM solves for the displacements using the eigenvalues of the elastic modes and the external forcing and returns a set of elastic displacements dictated by the eigenvectors of the post-transition mode set. For the non-steady-state contributions to displacement we formulate a LSQI problem that is constrained by energy of the non-steady state terms. The contributions from the quasi-steady-state and non-steady state solutions are then combined to obtain the physical displacements associated with the new set of eigenvectors. Results for the LSQI-DSM approach show significant reduction/complete removal of transients across mode set transitions while maintaining elastic motion from the prior state. For time propagation applications employing discrete elastic models that need to be transitioned in time and where running with full a full mode set is not feasible, the method developed offers a practical solution to simulating vehicle elasticity.

Hannan, Mike R.↗
NASA NTRS1983

Altitude/path-angle transitions in fuel-optimal problems for transport aircraft

Altitude/path angle transitions to fuel-optimal, energy climb and descent paths are examined for subsonic transport aircraft. These transitions are termed boundary layers in singular perturbation theory, the framework used herein to simplify solutions to the state-Euler system. The energy climb and descent paths provide equilibrium or stationary points for the boundary layer system, and thus for moderate transitions, presumed valid for the class of aircraft considered, the boundary layer system may be linearized. This simplification allows derivation of an explicit solution to the two-point boundary-value, boundary layer problem and, as a consequence, yields a nearly optimal control law, in feedback form, for the transitions. Numerical simulation results using the feedback control law are presented for a Boeing 737 airframe (NASA-ATOPS Vehicle) employing twin JT8D-7-7A engines.

Gracey, C.↗
NASA NTRS1975

Transition-radiation-Compton-scattering detector for very relativistic nuclei

The paper presents the design and predicted performance of a large acceptance (2 sq m sr) transition-radiation-Compton-scattering detector system which can be used to measure energy spectra up to several thousand Gev/nucleon for nuclei with Z between 6 and 28, as well as up to 40,000 GeV/nucleon for He. The following circumstances made such a detector system practicable: (1) transition radiation output is proportional to the square of particle charge; (2) output varies at least as rapidly as the square of Lorentz factor over the range from several hundred to several thousand.

Osborne, W. Z.↗
NASA NTRS2001

Better, Cheaper, Faster Molecular Dynamics

Recent, revolutionary progress in genomics and structural, molecular and cellular biology has created new opportunities for molecular-level computer simulations of biological systems by providing vast amounts of data that require interpretation. These opportunities are further enhanced by the increasing availability of massively parallel computers. For many problems, the method of choice is classical molecular dynamics (iterative solving of Newton's equations of motion). It focuses on two main objectives. One is to calculate the relative stability of different states of the system. A typical problem that has' such an objective is computer-aided drug design. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), "native" state. Perhaps the best example of such a problem is protein folding. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to "quasi non-ergodicity", whereby a part of phase space is inaccessible on time scales of the simulation. To overcome this difficulty and to extend molecular dynamics to "biological" time scales (millisecond or longer) new physical formulations and new algorithmic developments are required. To be efficient they should account for natural limitations of multi-processor computer architecture. I will present work along these lines done in my group. In particular, I will focus on a new approach to calculating the free energies (stability) of different states and to overcoming "the curse of rare events". I will also discuss algorithmic improvements to multiple time step methods and to the treatment of slowly decaying, log-ranged, electrostatic effects.

Pohorille, Andrew↗