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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Equalization and detection for digital communication over nonlinear bandlimited satellite communication channels

This dissertation evaluates receiver-based methods for mitigating the effects due to nonlinear bandlimited signal distortion present in high data rate satellite channels. The effects of the nonlinear bandlimited distortion is illustrated for digitally modulated signals. A lucid development of the low-pass Volterra discrete time model for a nonlinear communication channel is presented. In addition, finite-state machine models are explicitly developed for a nonlinear bandlimited satellite channel. A nonlinear fixed equalizer based on Volterra series has previously been studied for compensation of noiseless signal distortion due to a nonlinear satellite channel. This dissertation studies adaptive Volterra equalizers on a downlink-limited nonlinear bandlimited satellite channel. We employ as figure of merits performance in the mean-square error and probability of error senses. In addition, a receiver consisting of a fractionally-spaced equalizer (FSE) followed by a Volterra equalizer (FSE-Volterra) is found to give improvement beyond that gained by the Volterra equalizer. Significant probability of error performance improvement is found for multilevel modulation schemes. Also, it is found that probability of error improvement is more significant for modulation schemes, constant amplitude and multilevel, which require higher signal to noise ratios (i.e., higher modulation orders) for reliable operation. The maximum likelihood sequence detection (MLSD) receiver for a nonlinear satellite channel, a bank of matched filters followed by a Viterbi detector, serves as a probability of error lower bound for the Volterra and FSE-Volterra equalizers. However, this receiver has not been evaluated for a specific satellite channel. In this work, an MLSD receiver is evaluated for a specific downlink-limited satellite channel. Because of the bank of matched filters, the MLSD receiver may be high in complexity. Consequently, the probability of error performance of a more practical suboptimal MLSD receiver, requiring only a single receive filter, is evaluated.

Gutierrez, Alberto, Jr.↗
NASA NTRS2005

Use of New Communication Technologies to Change NASA Safety Culture: Incorporating the Use of Blogs as a Fundamental Communications Tool

The purpose of this paper is to explore an innovative approach to culture change at NASA that goes beyond reorganizations, management training, and a renewed emphasis on safety. Over the last five years, a technological social revolution has been emerging from the internet. Blogs (aka web logs) are transforming traditional communication and information sharing outlets away from established information sources such as the media. The Blogosphere has grown from zero blogs in 1999 to approximately 4.5 million as of November 2004 and is expected to double in 2005. Blogs have demonstrated incredible effectiveness and efficiency with regards to affecting major military and political events. Consequently, NASA should embrace the new information paradigm presented by blogging. NASA can derive exceptional benefits from the new technology as follows: 1) Personal blogs can overcome the silent safety culture by giving voice to concerns or questions that are not well understood or seemingly inconsequential to the NASA community at-large without the pressure of formally raising a potential false alarm. Since blogs can be open to Agency-wide participation, an incredible amount of resources from an extensive pool of experience can focus on a single issue, concern, or problem and quickly vetted, discussed and assessed for feasibility, significance, and criticality. The speed for which this could be obtained cannot be matched through any other process or procedure currently in use. 2) Through official NASA established blogs, lessons learned can be a real-time two way process that is formed and implemented from the ground level. Data mining of official NASA blogs and personal blogs of NASA personnel can identify hot button issues and concerns to senior management. 3) NASA blogs could function as a natural ombudsman for the NASA community. Through the recognition of issues being voiced by the community and taking a proactive stance on those issues, credibility within NASA Management can be restored. For NASA to harness the capabilities of blogs, NASA must develop an Agency-wide policy on blogging to encourage use and provide guidance. This policy should describe basic rules of conduct and content as well as a policy of non-retribution and/or anonymity. The Agency must provide sever space within their firewalls, provide appropriate software tools, and promote blogs in newsletters and official websites. By embracing the use of blogs, a potential pool of 19,000 experts could be available to address each posted safety issue, concern, problem, or question. Blogs could result in real NASA culture change.

Huls, Dale thomas↗
DOE OSTI2014

Designing a High Performance OpenSHMEM Implementation using Universal Common Communication Substrate as a Communication Middleware

OpenSHMEM is an effort to standardize the well-known SHMEM parallel programming library. The project aims to produce an open-source and portable SHMEM API and is led by ORNL and UH. In this paper, we optimize the current OpenSHMEM reference implementa- tion, based on GASNet, to achieve higher performance characteristics. To achieve these desired performance characteristics, we have redesigned an important component of the OpenSHMEM implementation, the network layer, to leverage a low-level communication library designed for imple- menting parallel programming models called UCCS. In particular, UCCS provides an interface and semantics such as native atomic operations and remote memory operations to better support PGAS programming models, including OpenSHMEM. Through the use of microbenchmarks, we evaluate this new OpenSHMEM implementation on various network metrics, including the latency of point-to-point and collective operations. Furthermore, we compare the performance of our OpenSHMEM imple- mentation with the state-of-the-art SGI SHMEM. Our results show that the atomic operations of our OpenSHMEM implementation outperform SGI s SHMEM implementation by 3%. Its RMA operations outperform both SGI s SHMEM and the original OpenSHMEM reference implemen- tation by as much as 18% and 12% for gets, and as much as 83% and 53% for puts.

Welch, Donald A↗
DOE OSTI2013

Intersubunit communication in the dihydroorotase-aspartate transcarbamoylase complex of Aquifex aeolicus : Intersubunit Communication in a Pyrimidine Biosynthetic Complex

Aspartate transcarbamoylase and dihydroorotase, enzymes that catalyze the second and third step in de novo pyrimidine biosynthesis, are associated in dodecameric complexes in Aquifex aeolicus and many other organisms. The architecture of the dodecamer is ideally suited to channel the intermediate, carbamoyl aspartate from its site of synthesis on the ATC subunit to the active site of DHO, which catalyzes the next step in the pathway, because both reactions occur within a large, internal solvent-filled cavity. Channeling usually requires that the reactions of the enzymes are coordinated so that the rate of synthesis of the intermediate matches its rate of utilization. The linkage between the ATC and DHO subunits was demonstrated by showing that the binding of the bisubstrate analog, N-phosphonacetyl-L-aspartate to the ATC subunit inhibits the activity of the distal DHO subunit. Structural studies identified a DHO loop, loop A, interdigitating between the ATC domains that would be expected to interfere with domain closure essential for ATC catalysis. Mutation of the DHO residues in loop A that penetrate deeply between the two ATC domains inhibits the ATC activity by interfering with the normal reciprocal linkage between the two enzymes. Moreover, a synthetic peptide that mimics that part of the DHO loop that binds between the two ATC domains was found to be an allosteric or noncompletive ATC inhibitor (K i = 22 μM). A model is proposed suggesting that loop A is an important component of the functional linkage between the enzymes.

Evans, Hedeel Guy↗
DOE OSTI2012

Communication: A vibrational study of propargyl cation using the vacuum ultraviolet laser velocity-map imaging photoelectron method

By employing the vacuum ultraviolet (VUV) laser velocity-map imaging photoelectron (VUV-VMI-PE) method, we have obtained a vibrationally resolved photoelectron spectrum of gaseous propargyl radical [C{sub 3}H{sub 3}(X{sup 2}B{sub 1})] in the energy range of 0-4600 cm{sup -1} above its ionization energy. The cold C{sub 3}H{sub 3} radicals were produced from a supersonically cooled radical beam source based on 193 nm ArF photodissociation of C{sub 3}H{sub 3}Cl. The VUV-VMI-PE spectrum of C{sub 3}H{sub 3} thus obtained reveals a Franck-Condon factor (FCF) pattern with a highly dominant origin band along with weak vibrational progressions associated with excitations of the C-C {nu}{sub 5}{sup +}(a{sub 1}) and C{identical_to}C {nu}{sub 3}{sup +}(a{sub 1}) symmetric stretching modes and the CCH {nu}{sub 7}{sup +}(b{sub 1}) out-of-plane bending mode of C{sub 3}H{sub 3}{sup +}(X{sup 1}A{sub 1}). The {nu}{sub 5}{sup +}(a{sub 1}) vibrational frequency of 1120 cm{sup -1} determined in the present study is lower than the value deduced from the recent Ar-tagged infrared photodissociation study by 102 cm{sup -1}, confirming the highly accurate vibrational frequency predictions obtained by the most recent state-of-the-art ab initio quantum calculations. The observation of the FCF disallowed {nu}{sub 7}{sup +}(b{sub 1}) mode is indicative of vibronic interactions. The discrepancy observed between the FCF pattern determined in the present study and that predicted by a recent high-level quantum theoretical investigation can be taken as evidence that the potential energy surfaces used in the latter theoretical study are in need of improvement in order to provide a reliable FCF prediction for the C{sub 3}H{sub 3}/C{sub 3}H{sub 3}{sup +} photoionization system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when canonical Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations (SSMRCCSD) are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. We also demonstrate that the SS-MRCC methods are capable of providing high accuracy results without experiencing numerical problems of the EOMCC methods.

coupled cluster↗
DOE OSTI2013

Communication: Ultraviolet photodissociation dynamics of the simplest Criegee intermediate CH{sub 2}OO

The velocity and angular distributions of O {sup 1}D photofragments arising from UV excitation of the CH{sub 2}OO intermediate on the B {sup 1}A′←X {sup 1}A′ transition are characterized using velocity map ion imaging. The anisotropic angular distribution yields the orientation of the transition dipole moment, which reflects the π*←π character of the electronic transition associated with the COO group. The total kinetic energy release distributions obtained at several photolysis wavelengths provide detail on the internal energy distribution of the formaldehyde cofragments and the dissociation energy of CH{sub 2}OO X {sup 1}A′ to O {sup 1}D + H{sub 2}CO X {sup 1}A{sub 1}. A common termination of the total kinetic energy distributions, after accounting for the different excitation energies, gives an upper limit for the CH{sub 2}OO X {sup 1}A′ dissociation energy of D{sub 0}≤ 54 kcal mol{sup −1}, which is compared with theoretical predictions including high level multi-reference ab initio calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Communication: Helium nanodroplet isolation and rovibrational spectroscopy of hydroxymethylene

Hydroxymethylene (HCOH) and its d{sub 1}-isotopologue (HCOD) are isolated in low temperature helium nanodroplets following pyrolysis of glyoxylic acid. Transitions identified in the infrared spectrum are assigned exclusively to the trans-conformation based on previously reported anharmonic frequency computations [P. R. Schreiner, H. P. Reisenauer, F. C. Pickard, A. C. Simmonett, W. D. Allen, E. Mátyus, and A. G. Császár, Nature 453, 906 (2008); L. Koziol, Y. M. Wang, B. J. Braams, J. M. Bowman, and A. I. Krylov, J. Chem. Phys. 128, 204310 (2008)]. For the OH(D) and CH stretches, a- and b-type transitions are observed, and when taken in conjunction with CCSD(T)/cc-pVTZ computations, lower limits to the vibrational band origins are determined. The relative intensities of the a- and b-type transitions provide the orientation of the transition dipole moment in the inertial frame. The He nanodroplet data are in excellent agreement with anharmonic frequency computations reported here and elsewhere, confirming an appreciable Ar-matrix shift of the OH and OD stretches and strong anharmonic resonance interactions in the high-frequency stretch regions of the mid-infrared.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H{sub 32} finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

The electronic structure of organic-inorganic interfaces often features resonances originating from discrete molecular orbitals coupled to continuum lead states. An example is molecular junction, individual molecules bridging electrodes, where the shape and peak energy of such resonances dictate junction conductance, thermopower, I-V characteristics, and related transport properties. In molecular junctions where off-resonance coherent tunneling dominates transport, resonance peaks in the transmission function are often assumed to be Lorentzian functions with an energy-independent broadening parameter Γ. Here we define a new energy-dependent resonance broadening function, Γ(E), based on diagonalization of non-Hermitian matrices, which can describe resonances of a more complex, non-Lorentzian nature and can be decomposed into components associated with the left and right leads, respectively. We compute this quantity via an ab initio non-equilibrium Green's function (NEGF) approach based on density functional theory (DFT) for both symmetric and asymmetric molecular junctions, and show that our definition of Γ(E), when combined with Breit-Wigner formula, reproduces the transmission calculated from DFT-NEGF. Through a series of examples, we illustrate how this approach can shed new light on experiments and understanding of junction transport properties in terms of molecular orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Towards first principles theory of relaxation in supercooled liquids formulated in terms of cooperative motion

A general theory of the long time, low temperature dynamics of glass-forming fluids remains elusive despite the almost 20 years since the famous pronouncement by the Nobel Laureate P. W. Anderson, “The deepest and most interesting unsolved problem in solid state theory is probably the theory of the nature of glass and the glass transition” [Science 267, 1615 (1995)]. While recent work indicates that Adam-Gibbs theory (AGT) provides a framework for computing the structural relaxation time of supercooled fluids and for analyzing the properties of the cooperatively rearranging dynamical strings observed in low temperature molecular dynamics simulations, the heuristic nature of AGT has impeded general acceptance due to the lack of a first principles derivation [G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965)]. This deficiency is rectified here by a statistical mechanical derivation of AGT that uses transition state theory and the assumption that the transition state is composed of elementary excitations of a string-like form. The strings are assumed to form in equilibrium with the mobile particles in the fluid. Hence, transition state theory requires the strings to be in mutual equilibrium and thus to have the size distribution of a self-assembling system, in accord with the simulations and analyses of Douglas and co-workers. The average relaxation rate is computed as a grand canonical ensemble average over all string sizes, and use of the previously determined relation between configurational entropy and the average cluster size in several model equilibrium self-associating systems produces the AGT expression in a manner enabling further extensions and more fundamental tests of the assumptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗