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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Segmentation and Comparative Modeling in an 8.6-Å Cryo-EM Map of the Singapore Grouper Iridovirus

SGIV, or Singapore grouper iridovirus, is a large double-stranded DNA virus, reaching a diameter of 220 nm and packaging a genome of 140 kb. We present a 3D cryoelectron microscopy (cryo-EM) icosahedral reconstruction of SGIV determined at 8.6-Å resolution. It reveals several layers including a T = 247 icosahedral outer coat, anchor proteins, a lipid bilayer, and the encapsidated DNA. A new segmentation tool, iSeg, was applied to extract these layers from the reconstructed map. The outer coat was further segmented into major and minor capsid proteins. None of the proteins extracted by segmentation have known atomic structures. Here, we generated models for the major coat protein using three comparative modeling tools, and evaluated each model using the cryo-EM map. Our analysis reveals a new architecture in the Iridoviridae family of viruses. It shares similarities with others in the same family, e.g., Chilo iridescent virus, but also shows new features of the major and minor capsid proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Comparative assessment of municipal sewage sludge incineration, gasification and pyrolysis for a sustainable sludge-to-energy management in Greece

Highlights: • The high output of MSS highlights the need for alternative routes of valorization. • Evaluation of 3 sludge-to-energy valorisation methods through SWOT analysis. • Pyrolysis is an energy and material recovery process resulting to ‘zero waste’. • Identification of challenges and barriers for MSS pyrolysis in Greece was investigated. • Adopters of pyrolysis systems face the challenge of finding new product markets. - Abstract: For a sustainable municipal sewage sludge management, not only the available technology, but also other parameters, such as policy regulations and socio-economic issues should be taken in account. In this study, the current status of both European and Greek Legislation on waste management, with a special insight in municipal sewage sludge, is presented. A SWOT analysis was further developed for comparison of pyrolysis with incineration and gasification and results are presented. Pyrolysis seems to be the optimal thermochemical treatment option compared to incineration and gasification. Sewage sludge pyrolysis is favorable for energy savings, material recovery and high added materials production, providing a ‘zero waste’ solution. Finally, identification of challenges and barriers for sewage sludge pyrolysis deployment in Greece was investigated.

09 BIOMASS FUELS↗
DOE OSTI2012

Molecular Dynamics Simulation of Tri-n-Butyl-Phophate Liquid: A Force Field Comparative Study

Molecular dynamics (MD) simulations were conducted to compare the performance of four force fields in predicting thermophysical properties of tri-n-butyl-phosphate (TBP) in the liquid phase. The intramolecular force parameters used were from the Assisted Model Building with Energy Refinement (AMBER) force field model. The van der Waals parameters were based on either the AMBER or the Optimized Potential for Liquid Simulation (OPLS) force fields. The atomic partial charges were either assigned by performing quantum chemistry calculations or utilized previously published data, and were scaled to approximate the average experimental value of the electric dipole moment. Canonical ensemble computations based on the aforementioned parameters were performed near the atmospheric pressure and temperature to obtain the electric dipole moment, mass density, and self-diffusion coefficient. In addition, the microscopic structure of the liquid was characterized via pair correlation functions between selected atoms. It has been demonstrated that the electric dipole moment can be approximated within 1% of the average experimental value by virtue of scaled atomic partial charges. The liquid mass density can be predicted within 0.5-1% of its experimentally determined value when using the corresponding charge scaling. However, in all cases the predicted self- diffusion coefficient is significantly smaller than a commonly quoted experimental measurement; this result is qualified by the fact that the uncertainty of the experimental value was not available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Comparative study on size dependence of melting temperatures of pure metal and alloy nanoparticles

A comparative study on the size dependence of the melting temperatures of pure metal and alloy nanoparticles has been carried out. It was found that the melting temperatures of Bi-Sn, In-Sn, and Pb-Sn alloy nanoparticles decreased more rapidly with decreasing particle size than those of the constituent metal nanoparticles (Bi, In, Pb, Sn). Namely, the size dependence of the melting temperature was stronger for the alloy nanoparticles than that for the constituent metal nanoparticles. Results calculated with a thermodynamic model were in good agreement with the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Ion-cyclotron instability in current-carrying Lorentzian (kappa) and Maxwellian plasmas with anisotropic temperatures: A comparative study

Current-driven electrostatic ion-cyclotron instability has so far been studied for Maxwellian plasma with isotropic and anisotropic temperatures. Since satellite-measured particle velocity distributions in space are often better modeled by the generalized Lorentzian (kappa) distributions and since temperature anisotropy is quite common in space plasmas, theoretical analysis of the current-driven, electrostatic ion-cyclotron instability is carried out in this paper for electron-proton plasma with anisotropic temperatures, where the particle parallel velocity distributions are modeled by kappa distributions and the perpendicular velocity distributions are modeled by Maxwellian distributions. Stability properties of the excited ion cyclotron modes and, in particular, their dependence on electron to ion temperature ratio and ion temperature anisotropy are presented in more detail. For comparison, the corresponding results for bi-Maxwellian plasma are also presented. Although the stability properties of the ion cyclotron modes in the two types of plasmas are qualitatively similar, significant quantitative differences can arise depending on the values of {kappa}{sub e} and {kappa}{sub i}. The comparative study is based on the numerical solutions of the respective linear dispersion relations. Quasilinear estimates of the resonant ion heating rates due to ion-cyclotron turbulence in the two types of plasma are also presented for comparison.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Elemental content of enamel and dentin after bleaching of teeth (a comparative study between laser-induced breakdown spectroscopy and x-ray photoelectron spectroscopy)

The elemental content of the superficial and inner enamel as well as that of dentin was analyzed using laser-induced breakdown spectroscopy (LIBS) and x-ray photoelectron spectroscopy (XPS) of bleached and unbleached tooth specimens. It is thus clear from the spectral analysis using both the LIBS and XPS technique that elemental changes (though insignificant within the scopes of this study) of variable intensities do occur on the surface of the enamel and extend deeper to reach dentin. The results of the LIBS revealed a slight reduction in the calcium levels in the bleached compared to the control specimens in all the different bleaching groups and in both enamel and dentin. The good correlation found between the LIBS and XPS results demonstrates the possibility of LIBS technique for detection of minor loss in calcium and phosphorus in enamel and dentin.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations

We compare two methods for creating stochastic temperature wave functions that can be used for Multi-Configuration Time-Dependent Hartree (MCTDH) simulations. In the first method, the MCTDH coefficients are chosen randomly, while the other method uses a single Hartree product of random single-particle functions (SPFs). We find that using random SPFs dramatically improves convergence for a model system for surface sticking.

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

Trapping helium in Y{sub 2}Ti{sub 2}O{sub 7} compared to in matrix iron: A first principles study

Pyrochlore Y{sub 2}Ti{sub 2}O{sub 7} is a primary precipitate phase in nano-structured ferritic alloys (NFAs) for fission and fusion energy applications. We report a theoretical study for assessing the relative stability of trapping helium in Y{sub 2}Ti{sub 2}O{sub 7} versus in matrix iron. Various defect structures and the associated energies are examined and compared. Results reveal that helium can be deeply trapped in Y{sub 2}Ti{sub 2}O{sub 7} and that the corresponding self-interaction is essentially repulsive. Transmutant helium in NFAs prefers to occupy individual octa-interstitial sites in Y{sub 2}Ti{sub 2}O{sub 7}, before forming small clusters in Y{sub 2}Ti{sub 2}O{sub 7}. Helium partitioning in NFAs depends on the number and dispersion of Y{sub 2}Ti{sub 2}O{sub 7}; and thus initially, bubble formation and growth in iron matrix can be largely suppressed. Charge transfer occurs from helium to neighboring oxygen anions, but not to neighboring metal cations, suggesting a general effectiveness of trapping helium in oxides. Reasons for the ultimate fate of helium to form small nm-scale interface bubbles are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A comparative account of quantum dynamics of the H{sup +} + H{sub 2} reaction at low temperature on two different potential energy surfaces

Rotationally resolved reaction probabilities, integral cross sections, and rate constant for the H{sup +} + H{sub 2} (v = 0, j = 0 or 1) → H{sub 2} (v′ = 0, j′) + H{sup +} reaction are calculated using a time-independent quantum mechanical method and the potential energy surface of Kamisaka et al. [J. Chem. Phys. 116, 654 (2002)] (say KBNN PES). All partial wave contributions of the total angular momentum, J, are included to obtain converged cross sections at low collision energies and rate constants at low temperatures. In order to test the accuracy of the KBNN PES, the results obtained here are compared with those obtained in our earlier work [P. Honvault et al., Phys. Rev. Lett. 107, 023201 (2011)] using the accurate potential energy surface of Velilla et al. [J. Chem. Phys. 129, 084307 (2008)]. Integral cross sections and rate constants obtained on the two potential energy surfaces considered here show remarkable differences in terms of magnitude and dependence on collision energy (or temperature) which can be attributed to the differences observed in the topography of the surfaces near to the entrance channel. This clearly shows the inadequacy of the KBNN PES for calculations at low collision energies.

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

Comparative study of water reactivity with Mo{sub 2}O{sub y}{sup −} and W{sub 2}O{sub y}{sup −} clusters: A combined experimental and theoretical investigation

A computational investigation of the Mo{sub 2}O{sub y}{sup −} + H{sub 2}O (y = 4, 5) reactions as well as a photoelectron spectroscopic probe of the deuterated Mo{sub 2}O{sub 6}D{sub 2}{sup −} product have been carried out to understand a puzzling question from a previous study: Why is the rate constant determined for the Mo{sub 2}O{sub 5}{sup −} + H{sub 2}O/D{sub 2}O reaction, the terminal reaction in the sequential oxidation of Mo{sub 2}O{sub y}{sup −} by water, higher than the W{sub 2}O{sub 5}{sup −} + H{sub 2}O/D{sub 2}O reaction? This disparity was intriguing because W{sub 3}O{sub y}{sup −} clusters were found to be more reactive toward water than their Mo{sub 3}O{sub y}{sup −} analogs. A comparison of molecular structures reveals that the lowest energy structure of Mo{sub 2}O{sub 5}{sup −} provides a less hindered water addition site than the W{sub 2}O{sub 5}{sup −} ground state structure. Several modes of water addition to the most stable molecular and electronic structures of Mo{sub 2}O{sub 4}{sup −} and Mo{sub 2}O{sub 5}{sup −} were explored computationally. The various modes are discussed and compared with previous computational studies on W{sub 2}O{sub y}{sup −} + H{sub 2}O reactions. Calculated free energy reaction profiles show lower barriers for the initial Mo{sub 2}O{sub y}{sup −} + H{sub 2}O addition, consistent with the higher observed rate constant. The terminal Mo{sub 2}O{sub y}{sup −} sequential oxidation product predicted computationally was verified by the anion photoelectron spectrum of Mo{sub 2}O{sub 6}D{sub 2}{sup −}. Based on the computational results, this anion is a trapped dihydroxide intermediate in the Mo{sub 2}O{sub 5}{sup −} + H{sub 2}O/D{sub 2}O → Mo{sub 2}O{sub 6}{sup −} + H{sub 2}/D{sub 2} reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A comparative topological study of different metal-metal and metal-ligand interactions in polynuclear organometallic clusters

The existence and characterization of a bond between the Zn atoms in the recently synthesized complex [Zn{sub 2}(η{sup 5}−C{sub 5}Me{sub 5}){sub 2}] (I), as well as between two of the three Ru atoms in [Ru{sub 3}(μ−H){sub 2}(μ{sub 3}−MeImCH)(CO{sub 9}] (Me{sub 2}Im = 1,3-dimethylimidazolin-2-ylidene) (II), are firmly based on low temperature X-ray synchrotron diffraction experiments. The multipolar refinement of the experimental electron densities and their topological analyses by means of the Atoms in Molecules (AIM) theory reveal the details of the Zn-Zn and Ru-Ru bonds, such as their open-shell intermediate character. The results are consistent with a typical metal-metal single σ bond for the former, whereas a delocalized kind of bond involving 5c-6e is present in the latter. In addition, experimental results are compared with theoretical ab initio calculations of the DFT (density functional theory) and MP2 (Mo/ller-Plesset perturbation theory) electron densities, giving a coherent view of the bonding in both complexes. Many other topological properties of both compounds are also studied, in particular the different metal-ligand interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comparative study of magnetic ordering in bulk and nanoparticles of Sm{sub 0.65}Ca{sub 0.35}MnO{sub 3}: Magnetization and electron magnetic resonance measurements

To explore the effect of size reduction to nanoscale on the hole doped Sm{sub 0.65}Ca{sub 0.35}MnO{sub 3} compound, dc magnetic measurements and electron magnetic resonance (EMR) were done on bulk and nanoparticle samples in the temperature range 10 ≤ T ≤ 300 K. Magnetization measurement showed that the bulk sample undergoes a charge ordering transition at 240 K and shows a mixed magnetic phase at low temperature. However, the nanosample underwent a ferromagnetic transition at 75 K, and the charge ordered state was destabilized on size reduction down to nanoscale. The low-temperature ferromagnetic component is found to be enhanced in nanoparticles as compared to their bulk counterpart. Interestingly around room temperature, bulk particles show higher magnetization where as at low temperature nanoparticles show higher magnetization. Ferromagnetism in the bulk is due to super exchange where as ferromagnetism in nanoparticles is due to uncompensated spins of the surface layer. Temperature variation of EMR parameters correlates well with the results of magnetic measurements. The magnetic behaviour of the nanoparticles is understood in terms of the core shell scenario.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A comparative study of the annealing behavior of Cu(In,Ga)(S,Se){sub 2} based solar cells with an indium sulfide buffer layer, partly submitted to wet chemical treatments

Indium sulfide thin films deposited via thermal evaporation from compound source material have been successfully utilized as a cadmium free buffer layer for Cu(In,Ga)Se{sub 2} based solar cells. However, high efficiencies are only reached after an additional annealing step. In this work, the annealing behavior of Cu(In,Ga)(S,Se){sub 2} based indium sulfide buffered solar cells is compared to the annealing behavior of similar cells, which were submitted to wet chemical treatments partly containing cadmium ions. Upon annealing a significant improvement of the initial solar cell characteristics is observed for the untreated cell and is related to the increase of activation energy for the carrier recombination process and a decrease of the ideality factor within the one diode model. It is shown here that this improvement can also be achieved by wet treatments of the absorber prior to buffer layer deposition. Upon annealing these treated cells still gain in collection length but lose open circuit voltage, which is explained here within a model including a highly p-doped absorber surface layer and supported by simulations showing that a decrease in doping density of such a surface layer would lead to the observed effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A comparative study of concurrence and negativity of general three-level quantum systems of two particles

Quantum entanglement is at the heart of quantum information processing. Ordering the quantum systems due to their entanglement is a popular problem of the field. For two level (qubit) systems of two particles, state ordering has been studied with respect to well-known entanglement measures such as Concurrence, Negativity and Relative Entropy of Entanglement (REE) [1-5]. In this work, we study the state ordering of the three-level quantum systems of two particles with respect to Concurrence and Negativity. In particular, constructing 10K random states and calculating their Concurrences and Negativities, we obtain the orderings of the states and present our results which are interesting when compared to that of two-level systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A comparative study of the Au + H{sub 2}, Au{sup +} + H{sub 2}, and Au{sup −} + H{sub 2} systems: Potential energy surfaces and dynamics of reactive collisions

In order to study the Au{sup −} + H{sub 2} collision, a new global potential energy surface (PES) describing the ground electronic state of AuH{sub 2}{sup −} system is developed and compared with the PESs of the neutral [Zanchet et al., J. Chem. Phys. 132, 034301 (2010)] and cationic systems [Anaís et al., J. Chem. Phys. 135, 091102 (2011)]. We found that Au{sup −} − H{sub 2} presents a H-Au-H insertion minimum attributed to the stabilization of the LUMO 3b{sub 2} orbital, which can be considered as the preamble of the chemisorption well appearing in larger gold clusters. While the LUMO orbital is stabilized, the HOMO 6a{sub 1} is destabilized, creating a barrier at the geometry where the energy orbitals’ curves are crossing. In the anion, this HOMO is doubly occupied, while in the neutral system is half-filled and completely empty in the cation, explaining the gradual disappearance of the well and the barrier as the number of electrons decreases. The cation presents a well in the entrance channel partially explained by electrostatic interactions. The three systems’ reactions are highly endothermic, by 1.66, 2.79, and 3.23 eV for AuH, AuH{sup +}, and AuH{sup −} products, respectively. The reaction dynamics is studied using quasi-classical trajectory method for the three systems. The one corresponding to the anionic system is new in this work. Collision energies between 1.00 and 8.00 eV, measured for the cation, are in good agreement with the simulated cross section for the AuH{sup +}. It was also found that the total fragmentation, in three atoms, competes becoming dominant at sufficiently high energy. Here, we study the competition between the two different reaction pathways for the anionic, cationic, and neutral species, explaining the differences using a simple model based on the topology of the potential energy surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Perpendicular exchange bias behaviors of CoPt/IrMn and CoPt/FeMn bilayers: A comparative study

In this study, FeMn was introduced as an antiferromagnetic (AFM) layer to couple with a single-layered Co{sub 49}Pt{sub 51} alloy thin film, and it was compared with a Co{sub 49}Pt{sub 51}/IrMn bilayer system in exchange bias (EB) effect, to explore the mechanism of spontaneous perpendicular exchange bias (PEB), which has been recently observed in CoPt/IrMn bilayers. Bilayers of CoPt/IrMn and CoPt/FeMn were prepared under the same conditions by sputtering at room temperature without any inducing field. Although PEB was observed in as-grown CoPt/FeMn bilayers, the loop shape and PEB behavior were found to exhibit different characteristics from those of CoPt/IrMn bilayers. The CoPt (5 nm)/FeMn (10 nm) bilayer has a sheared loop that is similar to a double-shifted loop and a much lower squareness ratio (SQR = 0.52) and exchange bias field (H{sub e} = 180 Oe) than the CoPt (5 nm)/IrMn (10 nm) system, which has a rectangular loop shape and a high SQR of 0.97 and large H{sub e} of 290 Oe. The two systems present entirely different dependences of PEB on the thickness of the AFM layer. CoPt/IrMn exhibits behavior that is typical of most EB systems, but for CoPt/FeMn, this dependence is more complicated with an unusual peak at an AFM layer thickness of 10 nm. Based on the dissimilar loop shapes and dependences of PEB on AFM thickness, the mechanisms of the spontaneously established PEB in these two systems are considered to differ. Investigations of cross-sectional transmission electron microscopy revealed no apparent difference between the interfacial microstructures of the two systems. X-ray diffraction studies demonstrated the 〈111〉 texture of both systems. Therefore, different interfacial spin configurations may be responsible for the dissimilar PEB behaviors in these two FM/AFM bilayer systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comparing pion production models to MiniBooNE data

Predictions for neutrino-induced charged- and neutral-current single pion production on CH{sub 2} from theoretical models and Monte Carlo event generators are compared with the cross section measurements from the MiniBooNE experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The role of pyrimidine and water as underlying molecular constituents for describing radiation damage in living tissue: A comparative study

Water is often used as the medium for characterizing the effects of radiation on living tissue. However, in this study, charged-particle track simulations are employed to quantify the induced physicochemical and potential biological implications when a primary ionising particle with energy 10 keV strikes a medium made up entirely of water or pyrimidine. Note that pyrimidine was chosen as the DNA/RNA bases cytosine, thymine, and uracil can be considered pyrimidine derivatives. This study aims to assess the influence of the choice of medium on the charged-particle transport, and identify how appropriate it is to use water as the default medium to describe the effects of ionising radiation on living tissue. Based on the respective electron interaction cross sections, we provide a model, which allows the study of radiation effects not only in terms of energy deposition (absorbed dose and stopping power) but also in terms of the number of induced molecular processes. Results of these parameters for water and pyrimidine are presented and compared.

60 APPLIED LIFE SCIENCES↗