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NASA NTRS1980

Nonbonded interactions in membrane active cyclic biopolymers. IV - Cation dependence

Interactions of valinomycin and form of its analogs in several conformations with the central ions Li(+), Na(+), K(+), Rb(+) and Cs(+) are investigated as part of a study of the specific preference of valinomycin for potassium and the mechanisms of carrier-mediated ion transport across membranes. Ion binding energies and conformational potential energies are calculated taking into account polarization energy formulas and repulsive energy between the central ion and the ligand atoms for conformations representing various stages in ion capture and release for each of the two ring chiralities of valinomycin and its analogs. Results allow the prediction of the chirality and conformation most likely to be observed for a given analog, and may be used to synthesize analogs with a desired rigidity or flexibility. The binding energies with the alkali metal cations are found to decrease with increasing ion size, and to be smaller than the corresponding ion hydration energies. It is pointed out that the observed potassium preference may be explainable in terms of differences between binding and hydration energies. Binding energies are also noted to depend on ligand conformation.

Radhakrishnan, R.↗

NASA NTRS1982

The nature of large-scale turbulence in the Jovian atmosphere

The energetics and spectral characteristis of quasi-geostrophic turbulence in Jupiter's atmosphere are examined using sequences of Voyager images and infrared temperature soundings. Using global wind measurements momentum transports associated with zonally symmetric stresses and turbulent stresses are quantified. Though a strong up-gradient flux of momentum by eddies was observed, measurements do not preclude the possibility that symmetric stresses play a critical role in maintaining the mean zonal circulation. Strong correlation between the observed meridional distribution of eddy-scale kinetic energy and available potential energy suggests coupling between the observed cloudtop turbulent motions and the upper tropospheric thermodynamics. An Oort energy budget for Jupiter's upper troposphere is formulated.

Mitchell, J. L.↗

NASA NTRS1985

Temporal variations in predictability

Those characteristics which most significantly contribute to temporal variations in error growth are presently examined in light of a large ensemble of predictability runs conducted in the course of a long equilibrium run in a two-level, nonlinear, quasi-geostrophic model which incorporates orography. In the error spectrum thus developed, all scales grow with a similar doubling time until saturation is first reached at the smallest scales. Due to a lag relationship between equilibrium kinetic energy and available potential energy, it is possible to marginally predict times of small and large error growth.

Roads, J. O.↗

NASA NTRS1988

Nonlinear instability of a forced baroclinic Rossby wave

The nonlinear instability of forced baroclinic Rossby waves to finite-amplitude perturbations was investigated using a simple two-layer quasi-geostrophic weakly nonlinear model and a low-order spectral model, developed for this purpose. The results were applied to a study of the interaction of planetary-scale stationary eddies with synoptic-scale transient eddies. A comparison of the energetics of the weakly nonlinear solution with that seen in observational analysis and in GCM experiments indicate three basic properties of the interaction between the two types of eddies: (1) eddy available potential energy is transferred from the planetary-scale stationary eddies to the synoptic-scale transient eddies, (2) eddy kinetic energy is transferred in the opposite direction, and (3) the eddy available potential energy transfer dominates the transfer of eddy kinetic energy. It is concluded that the simple weakly nonlinear model used in these studies does indeed capture much of the fundamental behavior of wave-wave interactions seen in the atmosphere.

Feldstein, Steven B.↗

NASA NTRS1989

Contact solution algorithms

Two algorithms for obtaining static contact solutions are described in this presentation. Although they were derived for contact problems involving specific structures (a tire and a solid rubber cylinder), they are sufficiently general to be applied to other shell-of-revolution and solid-body contact problems. The shell-of-revolution contact algorithm is a method of obtaining a point load influence coefficient matrix for the portion of shell surface that is expected to carry a contact load. If the shell is sufficiently linear with respect to contact loading, a single influence coefficient matrix can be used to obtain a good approximation of the contact pressure distribution. Otherwise, the matrix will be updated to reflect nonlinear load-deflection behavior. The solid-body contact algorithm utilizes a Lagrange multiplier to include the contact constraint in a potential energy functional. The solution is found by applying the principle of minimum potential energy. The Lagrange multiplier is identified as the contact load resultant for a specific deflection. At present, only frictionless contact solutions have been obtained with these algorithms. A sliding tread element has been developed to calculate friction shear force in the contact region of the rolling shell-of-revolution tire model.

Tielking, John T.↗

NASA NTRS1995

Nonaxisymmetric secular instabilities driven by star/disk coupling

We determine conditions for the onset of nonaxisymmetric secular instabilities in polytropes with a wide range of angular momentum distributions using Lagrangian techniques, and then calculate the growth rate of such instabilities when driven by the coupling of the perturbed star to a circumstellar disk. We use Langrangian displacement vectors with azimuthal dependence proportional to exp (im phi), where m is an integer and phi is the azimuthal coordinate. The onset of secular instability in terms of the quantity T/absolute value of W, the ratio of rotational kinetic energy to gravitational potential energy, is affected by both the compressibility and the angular momentum distribution of the polytrope. The largest effects occur when the angular momentum distribution is varied. For polytropic index n = 3/2, the onset of secular instability for the m = 2 mode (the bar mode), as determined by its neutral point, shifts from T/absolute value of W = 0.141 to 0.093, while the m = 5 mode neutral point shifts from T/absolute value of W = 0.088 to 0.031 over the range of angular momentum distributions we consider. The smallest critical T/absolute value of W-values occur for the angular momentum distributions which are the most peaked toward the equator. For the angular momentum distribution of a Maclaurin spheroid, as the polytropic index n is increased from 3/2 to 5/2, the neutral point for m = 2 shifts from T/absolute value of W = 0.141 to 0.144 and the netural point for m = 5 shifts from T/absolute value of W = 0.069 to 0.078. The netural points for m = 2 and 5 for the Maclaurin sequence (n = 0) are 0.137 and 0.0629, respectively. As the angular momentum distribution becomes more peaked toward the equatorial radius of the polytropes, the critical T/absolute value of W-values generally become less sensitive to the compressibility of the polytrope. Star/disk coupling can drive the secular instability in systems where the star is surrounded by a massive disk and, if the instability can grow to moderate amplitude, then the coupling can transport significant amounts of angular momentum from the star into the circumstellar disk. We find, for the particular case of rotating protostars during the accretion phase, that the instability growth time can be shorter than the accretion time. Further, if the instability can grow to amplitudes on the order of several percent, the star/disk coupling can remove angular momentum from the forming star faster than it is added by accretion.

Imamura, James, N.↗

NASA NTRS1996

A Search for Star Formation in the Translucent Cloud MBM 40

The star formation status of the translucent high-latitude molecular cloud, MBM 40, is explored through analysis of radio, infrared, optical, and X-ray data. With a peak visual extinction of 1 to 2 mag, MBM 40 is an example of a high-latitude cloud near the diffuse/translucent demarcation. However, unlike most translucent clouds, MBM 40 exhibits a compact morphology and a kinetic energy-to gravitational potential energy ratio near unity. Our radio data, encompassing the CO (J = 1-0), CS (J = 2-1), and H2CO 1(sub 11-1(sub 10), spectral line transitions, reveal that the cloud contains a ridge of molecular gas with n greater than or equal to 10(exp 3)/ cc. In addition, the molecular data, together with IRAS data, indicate that the mass of MBM 40 is approx. 40 solar mass. In light of the ever-increasing number of recently formed stars far from any dense molecular clouds or cores, we searched the environs of MBM 40 for any trace of recent star formation. We used the ROSAT All-Sky Survey X-ray data and a ROSAT PSPC pointed observation toward MBM 40 to identify 33 stellar candidates with properties consistent with pre-main-sequence (PMS) stars. Follow-up optical spectroscopy of the candidates with V less than 15.5 was conducted with the 1.5 m Fred Lawrence Whipple Observatory telescope in order to identify signatures of T Tauri or pre-main- sequence stars (such as the Li 6708 A resonance line). Since none of our optically observed candidates display standard PMS signatures, we conclude that MBM 40 displays no evidence of recent or ongoing star formation. The absence of high-density molecular cores in the cloud and the relatively low column density compared to star-forming interstellar clouds may be the principal reasons that MBM 40 is devoid of star formation. More detailed comparison between this cloud and other, higher extinction translucent and dark clouds may elucidate the necessary initial conditions for the onset of low-mass star formation.

Magnani, Loris↗

NASA NTRS1977

Atmospheric energetics in regions of intense convective activity

Synoptic-scale budgets of kinetic and total potential energy are computed using 3- and 6-h data at nine times from NASA's fourth Atmospheric Variability Experiment (AVE IV). Two intense squall lines occurred during the period. Energy budgets for areas that enclose regions of intense convection are shown to have systematic changes that relate to the life cycles of the convection. Some of the synoptic-scale energy processes associated with the convection are found to be larger than those observed in the vicinity of mature cyclones. Volumes enclosing intense convection are found to have large values of cross-contour conversion of potential to kinetic energy and large horizontal export of kinetic energy. Although small net vertical transport of kinetic energy is observed, values at individual layers indicate large upward transport. Transfer of kinetic energy from grid to subgrid scales of motion occurs in the volumes. Latent heat release is large in the middle and upper troposphere and is thought to be the cause of the observed cyclic changes in the budget terms. Total potential energy is found to be imported horizontally in the lower half of the atmosphere, transported aloft, and then exported horizontally. Although local changes of kinetic energy and total potential energy are small, interaction between volumes enclosing convection with surrounding larger volumes is quite large.

Fuelberg, H. E.↗

NASA NTRSDate not supplied

REACTER: A Versatile Tool for Large-Scale Reactive Molecular Dynamics

Accurately describing reactive events over long length and time scales remains a grand challenge of computational materials science. REACTER is a general protocol for modeling chemical reactions using classical force fields, and is implemented in the popular molecular dynamics software LAMMPS. REACTER has a growing user base and has been used as a model-building tool for a variety of materials, including thermoplastics, thermosets, glassy materials and composites. The method has also been applied to accelerated modeling of reversible chemical reactions, such as the formation of electrochemical components for batteries. Recently, the REACTER protocol has received some major upgrades to enhance its ability to predict when reactions occur and to make it easier to use. Force field parameters can now be automatically assigned to newly created bonds, angles and other interactions. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, and a constraint based on the total potential energy of the atoms involved in a reactive site. This potential energy constraint allows for the accurate reproduction of DFT-based tight-binding (DFTB3) predicted bond dissociation curves for mechanically induced bond breaking.

polymer simulations, molecular dynamics↗

NASA NTRS1986

Effects of eddy initial conditions on nonlinear forcing of planetary scale waves by amplifying baroclinic eddies

The previous study of Young and Villere concerning growth of planetary scale waves forced by wave-wave interactions of amplifying intermediate scale baroclinic eddies is extended to investigate effects of different eddy initial conditions. A global, spectral, primitive equation model is used for the calculations. For every set of eddy initial conditions considered, growth rates of planetary modes are considerably greater than growth rates computed from linear instability theory for a fixed zonally independent basic state. However, values of growth rates ranged over a factor of 3 depending on the particular set of eddy initial conditions used. Nonlinear forcing of planetary modes via wave-wave coupling becomes more important than baroclinic growth on the basic state at small values of the intermediate-scale modal amplitudes. The relative importance of direct transfer of kinetic energy from intermediate scales of motion to a planetary mode, compared to baroclinic conversion of available potential energy to kinetic energy within that planetary mode, depends on the individual case. In all cases, however, the transfer of either kinetic or available potential energy to the planetary modes was accomplished principally by wave-wave transfer from intermediate scale eddies, rather than from the zonally averaged state. The zonal wavenumber 2 planetary mode was prominent in all solutions, even in those for which eddy initial conditions were such that a different planetary mode was selectively forced at the start. General characteristics of the structural evolution of the planetary wave components of total heat and momentum flux, and modal structures themselves, were relatively insensitive to variations in eddy initial conditions, even though quantitative details varied from case to case.

Young, Richard E.↗

NASA NTRS1999

Interaction Between Tropical Convection and its Embedding Environment: An Energetics Analysis of a 2-D Cloud Resolving Simulation

The phase relation between the perturbation kinetic energy (K') associated with the tropical convection and the horizontal-mean moist available potential energy (bar-P) associated with environmental conditions is investigated by an energetics analysis of a numerical experiment. This experiment is performed using a 2-D cloud resolving model forced by the TOGA-COARE derived vertical velocity. The imposed upward motion leads to a decrease of bar-P directly through the associated vertical advective cooling, and to an increase of K' directly through cloud related processes, feeding the convection. The maximum K' and its maximum growth rate lags and leads, respectively, the maximum imposed large-scale upward motion by about 1-2 hours, indicating that convection is phase locked with large-scale forcing. The dominant life cycle of the simulated convection is about 9 hours, whereas the time scales of the imposed large-scale forcing are longer than the diurnal cycle. In the convective events, maximum growth of K' leads maximum decay of the perturbation moist available potential energy (P') by about 3 hours through vertical heat transport by perturbation circulation, and perturbation cloud heating. Maximum decay of P' leads maximum decay of bar-P by about one hour through the perturbation radiative, processes, the horizontal-mean cloud heating, and the large-scale vertical advective cooling. Therefore, maximum gain of K' occurs about 4-5 hours before maximum decay of bar-P.

Li, Xiaofan↗

NASA NTRS2022

Washington, D.C. & Maryland Energy: Estimating Solar Potential Using NASA POWER Data to Inform Renewable Energy Policy for Washington, D.C.

In line with the Sustainable D.C. 2.0 plan to combat climate change, Washington D.C. aims to decrease its greenhouse gas emissions by 100% by 2050. As solar energy is a clean, renewable energy form, its integration into the region’s power grids lowers energy costs and incentivizes sustainable development. We partnered with the Washington D.C. Department of Energy & Environment (DOEE) to determine how urban areas surrounding D.C. can better be incorporated into decisions regarding renewable energy policy. The team used NASA’s Prediction of Worldwide Energy Resources (POWER) solar data and a Light Detection and Ranging (LiDAR) derived digital surface model, to estimate and visualize rooftop solar potential for Maryland’s Prince George’s and Montgomery counties. POWER provided solar irradiance data adjusted for tilt angle while the digital surface model contributed aspect and slope data. This methodology factored out areas that were unsuitable for solar panel installation while displaying areas that possess a high potential for energy return. The team found the total rooftop solar potential for the study area to be almost 32 million kW, which is equivalent to roughly 660 kW per building. The methodology used to generate the solar potential maps can be applied to other regions of the country seeking to efficiently utilize solar energy. The end users at the DOEE can use our resulting solar potential map and data table to effectively target buildings that have the highest potential to generate solar energy.

Edward Cronin↗

NASA NTRS1994

A detailed evaluation of heating processes in the middle atmosphere

A fundamental problem in the study of the terrestrial middle atmosphere is to calculate accurately the local heating due to the absorption of solar radiation. Knowledge of the heat budget is essential to understanding the atmospheric thermal structure, atmospheric motions, atmospheric chemistry, and their coupling. The evaluation of heating rates is complicated (especially above the stratopause) by the fact that the heating is not a simple one-step process. That is, the absorbed solar energy does not all immediately appear as heat. Rather, substantial portions of the incident energy may appear as internal energy of excited photolysis products (e.g., O(1D) or O2(1 delta)) or as chemical potential energy of product species such as atomic oxygen. The ultimate disposition of the internal and chemical energy possessed by the photolysis products determines the efficiency and thus the rate at which the middle atmosphere is heated. In studies of the heat budget, it is also vitally important to consider transport of long lived chemical species such as atomic oxygen above approximately 80 km. In such cases, the chemical potential energy may be transported great distances (horizontally or vertically) before undergoing a reaction to release the heat. Atomic oxygen influences the heating not only by reactions with itself and with O2 but also by reactions with odd-hydrogen species, especially those involving OH (Mlynczak and Solomon, 1991a). Consequently, absorbed solar energy may finally by converted to heat a long time after and at a location far from the original deposition. The purpose of this paper is to examine the solar and chemical heating processes and to present parameterizations for the heating efficiencies readily applicable for use in numerical models and heat budget studies. In the next two sections the processes relevant to the heating efficiencies for ozone and molecular oxygen will be reviewed. In section 4 the processes for the exothermic reactions will be reviewed and parameterizations for the heating efficiencies for both the solar and chemical processes will be presented in Section 5.

Mlynczak, Martin↗

NASA NTRS1982

Calculation of SF6-/SF6 and Cl-/CFCl3 electron attachment cross sections in the energy range 0-100 meV

Electron attachment cross sections for the processes SF6-/SF6 and Cl-/CFCl3 are calculated in a local theory using a model in which diatomic-like potential energy curves for the normal modes are constructed from available spectroscopic data. Thermally populated vibrational and rotational levels are included. Good agreement is found with experimental cross sections in the energy range 5-100 meV for a particular choice of potential energy curve parameters.

Chutjian, A.↗

NASA NTRS1979

An energy and potential enstrophy conserving scheme for the shallow water equations

A three-dimensional finite difference scheme for the solution of the shallow water momentum equations which accounts for the conservation of potential enstrophy in the flow of a homogeneous incompressible shallow atmosphere over steep topography as well as for total energy conservation is presented. The scheme is derived to be consistent with a reasonable scheme for potential vorticity advection in a long-term integration for a general flow with divergent mass flux. Numerical comparisons of the characteristics of the present potential enstrophy-conserving scheme with those of a scheme that conserves potential enstrophy only for purely horizontal nondivergent flow are presented which demonstrate the reduction of computational noise in the wind field with the enstrophy-conserving scheme and its convergence even in relatively coarse grids.

Arakawa, A.↗

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 NTRS2001

Vibrational energy levels for CH4 from an ab initio potential

Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH4). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH4. As a first step towards this goal, we have determined a PES including up to octic terms. We compare our results with experiment and to a PES based on a quartic expansion. Our octic PES gives good agreement with experiment for all levels, while the quartic PES only for the lower levels.

Methane/chemistry↗

NASA NTRS2005

Atom Resonance Lines for Modeling Atmosphere: Studies of Pressure-Broadening of Alkali Atom Resonance Lines for Modeling Atmospheres of Extrasolar Giant Planets and Brown Dwarfs

We report on progress made in a joint program of theoretical and experimental research to study the line-broadening of alkali atom resonance lines due to collisions with species such as helium and molecular hydrogen. Accurate knowledge of the line profiles of Na and K as a function of temperature and pressure will allow such lines to serve as valuable diagnostics of the atmospheres of brown dwarfs and extra-solar giant planets. A new experimental apparatus has been designed, built and tested over the past year, and we are poised to begin collecting data on the first system of interest, the potassium resonance lines perturbed by collisions with helium. On the theoretical front, calculations of line-broadening due to sodium collisions with helium are nearly complete, using accurate molecular potential energy curves and transition moments just recently computed for this system. In addition we have completed calculations of the three relevant potential energy curves and associated transition moments for K - He, using the MOLPRO quantum chemistry codes. Currently, calculations of the potential surfaces describing K-H2 are in progress.

Hasan, Hashima↗