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Results for “structural complexity”
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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Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type
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Structure of the Complex of an Iminopyridinedione Protein Tyrosine Phosphatase 4A3 Phosphatase Inhib
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Structure and Receptor Complexes of the Hemagglutinin from a Highly Pathogenic H7N7 Influenza Virus
Abstract not provided
Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy
The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.
Final Technical Report Structural Dynamics in Complex Liquids Studied with Multidimensional Vibrational Spectroscopy
This grant supported work in the Tokmakoff lab at the University of Chicago aimed at understanding the fundamental properties of water at a molecular level, and how water participates in proton transport in aqueous media. The physical properties of water and aqueous solutions are inextricably linked with efforts to develop new sustainable energy sources. Energy conversion, storage, and transduction processes, particularly those that occur in biology and soft matter, make use of water for the purpose of storing and moving charge. Water’s unique physical and chemical properties depend on the ability of water molecules to participate in up to four hydrogen bonds, and the rapid fluctuations and ultrafast energy dissipation of its hydrogenbonded networks. Our work during the grant period led to advances in four areas: (1) the generation of short pulses of broadband infrared light (BBIR) for use in time-resolved twodimensional spectroscopy (2D IR), (2) the investigation of the spectroscopy and transport of excess protons in water, (3) the study of aqueous hydroxide to describe the interaction of the ion and water and the dynamics of proton transfer, and (4) the coupled motion of water and its hydrogen-bonding solutes.
Deep Convolutional Neural Networks as a Rapid Screening Tool for Complex Additively Manufactured Structures.
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Structures of topoisomerase V in complex with DNA reveal unusual DNA-binding mode and novel relaxati
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Origin of the complex iron line structure and spectral variation in Mrk 766
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Radiation and scattering by thin-wire structures in the complex frequency domain
Piecewise-sinusoidal expansion functions and Galerkin's method are employed to formulate a solution for an arbitrary thin-wire configuration in a homogeneous conducting medium. The analysis is performed in the real or complex frequency domain. In antenna problems, the solution determines the current distribution, impedance, radiation efficiency, gain and far-field patterns. In scattering problems, the solution determines the absorption cross section, scattering cross section and the polarization scattering matrix. The electromagnetic theory is presented for thin wires and the forward-scattering theorem is developed for an arbitrary target in a homogeneous conducting medium.
FCAP - A new tool for the performance and structural analysis for complex flexible aircraft with active control
A very general formulation has been developed for the analysis of complex flexible-aircraft configurations in presence of active control. The formulation is incorporated into a computer program, Flight Control Analysis Program (FCAP), which is designed in a modular fashion to incorporate aircraft dynamics and aerodynamics for complex configurations, as well as sensor, actuator and control logic element dynamics. Formulation of the total aircraft dynamic system is accomplished in matrix form by casting equations in state vector format. The system stability and performance are determined in either the frequency or time domain using classical analysis techniques. Fully unsteady aerodynamics is used for the evaluation of the flutter characteristics as well as the gust response of the aircraft.
Practical experience in analysis of aerospace shell structures
A review of the experience in analyzing structural components of several NASA space vehicles is given. Improvements to shell analysis capability which had a direct impact on accurately predicting the structural behavior of complex shell structures are identified. The status of current capability for shell analysis is reviewed and the areas still needing improvement are indicated.
Dynamic modeling of structures from measured complex modes
Previously cited in issue 13, p. 2112, Accession no. A82-30186
Initial Response and Complex Polar Cap Structures of the Aurora in Response to the January 10, 1997 Magnetic Cloud
On January 10, 1997, a magnetic cloud originating at the Sun was incident on the Earth. The initial disturbance to the magnetosphere, as reflected in the activities of the aurora, was measured by the Ultraviolet Imager on the Polar Spacecraft. During this event we have observed the development of several unusual unique auroral forms that to our knowledge are unexplained in current models and theories. The observations were made on a global scale with unprecedented spatial and temporal resolution. The first activation of the aurora at local noon occurred within minutes of the arrival of the shock at 0107 UT. The substorm onset was observed at 0334 UT. During the intervening time significant polar cap precipitation occurred.
Complex Resonance Absorption Structure in the X-Ray Spectrum of IRAS 13349+2438
The luminous infrared-loud quasar IRAS 13349+2438 was observed with the XMM - Newton Observatory as part of the Performance Verification program. The spectrum obtained by the Reflection Grating Spectrometer (RGS) exhibits broad (FWHM - 1400 km/s) absorption lines from highly ionized elements including hydrogen- and helium-like carbon, nitrogen, oxygen, and neon, and several iron L - shell ions (Fe XVII - XX). Also shown in the spectrum is the first astrophysical detection of a broad absorption feature around lambda = 16 - 17 A identified as an unresolved transition array (UTA) of 2p - 3d inner-shell absorption by iron M-shell ions in a much cooler medium; a feature that might be misidentified as an O VII edge when observed with moderate resolution spectrometers. No absorption edges are clearly detected in the spectrum. We demonstrate that the RGS spectrum of IRAS 13349+2438 exhibits absorption lines from two distinct regions, one of which is tentatively associated with the medium that produces the optical/UV reddening.
Initiating Molecular Growth in the Interstellar Medium via Dimeric Complexes of Observed Ions and Molecules
A feasible initiation step for particle growth in the interstellar medium (ISM) is simulated by means of ab quantum chemistry methods. The systems studied are dimer ions formed by pairing nitrogen containing small molecules known to exist in the ISM with ions of unsaturated hydrocarbons or vice versa. Complexation energies, structures of ensuing complexes and electronic excitation spectra of the encounter complexes are estimated using various quantum chemistry methods. Moller-Plesset perturbation theory (MP2, Z-averaged perturbation theory (ZAP2), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)), and density functional theory (DFT) methods (B3LYP) were employed along with the correlation consistent cc-pVTZ and aug-cc-pVTZ basis sets. Two types of complexes are predicted. One type of complex has electrostatic binding with moderate (7-20 kcal per mol) binding energies, that are nonetheless significantly stronger than typical van der Waals interactions between molecules of this size. The other type of complex develops strong covalent bonds between the fragments. Cyclic isomers of the nitrogen containing complexes are produced very easily by ion-molecule reactions. Some of these complexes show intense ultraviolet visible spectra for electronic transitions with large oscillator strengths at the B3LYP, omegaB97, and equations of motion coupled cluster (EOM-CCSD) levels. The open shell nitrogen containing carbonaceous complexes especially exhibit a large oscillator strength electronic transition in the visible region of the electromagnetic spectrum.