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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Relationship between β-relaxation and structural stability of lysozyme: Microscopic insight on thermostabilization mechanism by trehalose from Raman spectroscopy experiments

Raman investigations were carried out in the low-frequency and amide I regions on lysozyme aqueous solutions in absence and presence of trehalose. Raman spectroscopy gives the unique opportunity to analyze the protein and solvent dynamics in the low-frequency range while monitoring the unfolding process by capturing the spectrum of the amide I band. From the analysis of the quasielastic intensity, a dynamic change is firstly observed in a highly hydrated protein, around 70 °C, and interpreted in relation with the denaturation mechanism of the protein. The use of heavy water and partly deuterated trehalose gives clear information on protein–trehalose interactions in the native state of lysozyme (at room temperature) and during the thermal denaturation process of lysozyme. At room temperature, it was found that trehalose is preferentially excluded from the protein surface, and has a main effect on the tetrahedral local order of water molecules corresponding to a stiffening of the H-bond network in the solvent. The consequence is a significant reduction of the amplitude of fast relaxational motions, inducing a less marked dynamic transition shifted toward the high temperatures. Upon heating, interaction between trehalose and lysozyme is detected during the solvent penetration within the protein, i.e., while the native globular state softens into a molten globule (MG) state. Addition of trehalose reduces the protein flexibility in the MG state, improving the structural stability of the protein, and inhibiting the protein aggregation.

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

Microscopic model for exchange bias from grain-boundary disorder in a ferromagnet/antiferromagnet thin film with a nanocrystalline microstructure

Monte Carlo spin simulations were coupled to a Voronoi microstructure-generator to predict the magnitude and behavior of exchange bias in a ferromagnet/antiferromagnet (AF) thin film bilayer with a nanocrystalline microstructure. Our model accounts for the effects of irregular grain-shapes, finite-sized particles, and the possible presence of local random-fields originating from the antiferromagnet's grain-boundary regions. As the grain-boundary represents a crystal-structure distortion, we model the local effect on the exchange constants in the Gaussian approximation which can cause regions resembling a spin glass confined to an unusual 2D topology. Although an ensemble of completely disconnected AF grains isolated by non-magnetic barriers provides a small exchange bias, the introduction of a spin-glass network at the boundaries causes a four-fold enhancement in the magnitude of the loop-shift. This implies the importance of local grain-boundary behavior in defect-engineered antiferromagnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Relaxation dynamics in quantum dissipative systems: The microscopic effect of intramolecular vibrational energy redistribution

We investigate the effect of inter-mode coupling on the vibrational relaxation dynamics of molecules in weak dissipative environments. The simulations are performed within the reduced density matrix formalism in the Markovian regime, assuming a Lindblad form for the system-bath interaction. The prototypical two-dimensional model system representing two CO molecules approaching a Cu(100) surface is adapted from an ab initio potential, while the diatom-diatom vibrational coupling strength is systematically varied. In the weak system-bath coupling limit and at low temperatures, only first order non-adiabatic uni-modal coupling terms contribute to surface-mediated vibrational relaxation. Since dissipative dynamics is non-unitary, the choice of representation will affect the evolution of the reduced density matrix. Two alternative representations for computing the relaxation rates and the associated operators are thus compared: the fully coupled spectral basis, and a factorizable ansatz. The former is well-established and serves as a benchmark for the solution of Liouville-von Neumann equation. In the latter, a contracted grid basis of potential-optimized discrete variable representation is tailored to incorporate most of the inter-mode coupling, while the Lindblad operators are represented as tensor products of one-dimensional operators, for consistency. This procedure results in a marked reduction of the grid size and in a much more advantageous scaling of the computational cost with respect to the increase of the dimensionality of the system. The factorizable method is found to provide an accurate description of the dissipative quantum dynamics of the model system, specifically of the time evolution of the state populations and of the probability density distribution of the molecular wave packet. The influence of intra-molecular vibrational energy redistribution appears to be properly taken into account by the new model on the whole range of coupling strengths. It demontrates that most of the mode mixing during relaxation is due to the potential part of the Hamiltonian and not to the coupling among relaxation operators.

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

In situ observation on hydrogenation of Mg-Ni films using environmental transmission electron microscope with aberration correction

In situ transmission electron microscopy (TEM) was performed to observe the hydrogenation of Mg-Ni films in a hydrogen atmosphere of 80–100 Pa. An aberration-corrected environmental TEM with a differential pumping system allows us to reveal the Angstrom-scale structure of the films in the initial stage of hydrogenation: first, nucleation and growth of Mg{sub 2}NiH{sub 4} crystals with a lattice spacing of 0.22 nm in an Mg-rich amorphous matrix of the film occurs within 20 s after the start of the high-resolution observation, then crystallization of MgH{sub 2} with a smaller spacing of 0.15 nm happens after approximately 1 min. Our in situ TEM method is also applicable to the analysis of other hydrogen-related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Microscopic origin of low frequency noise in MoS{sub 2} field-effect transistors

We report measurement of low frequency 1/f noise in molybdenum di-sulphide (MoS{sub 2}) field-effect transistors in multiple device configurations including MoS{sub 2} on silicon dioxide as well as MoS{sub 2}-hexagonal boron nitride (hBN) heterostructures. All as-fabricated devices show similar magnitude of noise with number fluctuation as the dominant mechanism at high temperatures and density, although the calculated density of traps is two orders of magnitude higher than that at the SiO{sub 2} interface. Measurements on the heterostructure devices with vacuum annealing and dual gated configuration reveals that along with the channel, metal-MoS{sub 2} contacts also play a significant role in determining noise magnitude in these devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Photo-thermal quartz tuning fork excitation for dynamic mode atomic force microscope

A photo-thermal excitation of a Quartz Tuning Fork (QTF) for topographic studies is introduced. The non-invasive photo-thermal excitation presents practical advantages compared to QTF mechanical and electrical excitations, including the absence of the anti-resonance and its associated phase rotation. Comparison between our theoretical model and experiments validate that the optical transduction mechanism is a photo-thermal rather than photo-thermoacoustic phenomenon. Topographic maps in the context of near-field microscopy distance control have been achieved to demonstrate the performance of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Calculations of the magnetic entropy change in amorphous through a microscopic anisotropic model: Applications to Dy{sub 70}Zr{sub 30} and DyCo{sub 3.4} alloys

We report theoretical investigations on the magnetocaloric effect, described by the magnetic entropy change in rare earth—transition metal amorphous systems. The model includes the local anisotropy on the rare earth ions in Harris-Plischke-Zuckermann assumptions. The transition metals ions are treated in terms of itinerant electron ferromagnetism and the magnetic moment of rare earth ions is coupled to the polarized d-band by a local exchange interaction. The magnetocaloric effect was calculated in DyCo{sub 3.4} system, which presents amorphous sperimagnetic configuration. The calculations predict higher refrigerant capacity in the amorphous DyCo{sub 3.4} than in DyCo{sub 2} crystal, highlighting the importance of amorphous magnetocaloric materials. Our calculation of the magnetocaloric effect in Dy{sub 70}Zr{sub 30}, which presents amorphous asperomagnetic configuration, is in good agreement with the experimental result. Furthermore, magnetic entropy changes associated with crystal-amorphous configurations change are estimated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, –CH{sub 2}, groups and the other one is composed of one, two, or three –CH{sub 2} groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, –COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au–S bonds localized at the molecule-electrode interfaces and the electronic coupling between –COOH and S dominate the low-bias junction conductance. Following the increase of the number of the –CH{sub 2} groups, the coupling between –COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

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

Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growth

Lithium and magnesium exhibit rather different properties as battery anode materials with respect to the phenomenon of dendrite formation which can lead to short-circuits in batteries. Diffusion processes are the key to understanding structure forming processes on surfaces. Therefore, we have determined adsorption energies and barriers for the self-diffusion on Li and Mg using periodic density functional theory calculations and contrasted the results to Na which is also regarded as a promising electrode material in batteries. According to our calculations, magnesium exhibits a tendency towards the growth of smooth surfaces as it exhibits lower diffusion barriers than lithium and sodium, and as an hcp metal it favors higher-coordinated configurations in contrast to the bcc metals Li and Na. These characteristic differences are expected to contribute to the unequal tendencies of these metals with respect to dendrite growth.

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

Microscopic origin of the 1.3 G{sub 0} conductance observed in oxygen-doped silver quantum point contacts

Besides the peak at one conductance quantum, G{sub 0}, two additional features at ∼0.4 G{sub 0} and ∼1.3 G{sub 0} have been observed in the conductance histograms of silver quantum point contacts at room temperature in ambient conditions. In order to understand such feature, here we investigate the electronic transport and mechanical properties of clean and oxygen-doped silver atomic contacts by employing the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, unlike clean Ag single-atom contacts showing a conductance of 1 G{sub 0}, the low-bias conductance of oxygen-doped Ag atomic contacts depends on the number of oxygen impurities and their binding configuration. When one oxygen atom binds to an Ag monatomic chain sandwiched between two Ag electrodes, the low-bias conductance of the junction always decreases. In contrast, when the number of oxygen impurities is two and the O-O axis is perpendicular to the Ag-Ag axis, the transmission coefficients at the Fermi level are, respectively, calculated to be 1.44 for the junction with Ag(111) electrodes and 1.24 for that with Ag(100) electrodes, both in good agreement with the measured value of ∼1.3 G{sub 0}. The calculated rupture force (1.60 nN for the junction with Ag(111) electrodes) is also consistent with the experimental value (1.66 ± 0.09 nN), confirming that the measured ∼1.3 G{sub 0} conductance should originate from Ag single-atom contacts doped with two oxygen atoms in a perpendicular configuration.

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

Correction of absorption-edge artifacts in polychromatic X-ray tomography in a scanning electron microscope for 3D microelectronics

X-ray tomography is widely used in materials science. However, X-ray scanners are often based on polychromatic radiation that creates artifacts such as dark streaks. We show this artifact is not always due to beam hardening. It may appear when scanning samples with high-Z elements inside a low-Z matrix because of the high-Z element absorption edge: X-rays whose energy is above this edge are strongly absorbed, violating the exponential decay assumption for reconstruction algorithms and generating dark streaks. A method is proposed to limit the absorption edge effect and is applied on a microelectronic case to suppress dark streaks between interconnections.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Note: A stand on the basis of atomic force microscope to study substrates for imaging optics

A description of a stand based on atomic force microscopy (AFM) for roughness measurements of large optical components with arbitrary surfaces is given. The sample under study is mounted on a uniaxial goniometer which allows the sample to be tilted in the range of ±30°. The inclination enables the local normal along the axis of the probe to be established at any point of the surface under study. A comparison of the results of the measurement of noise and roughness of a flat quartz sample, in the range of spatial frequencies 0.025–70 μm{sup −1}, obtained from “standard” AFM and developed versions is given. Within the experimental error, the measurement results were equivalent. Examples of applications of the stand for the study of substrates for X-ray optics are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Model based control of dynamic atomic force microscope

A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H{sub ∞} control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Microscopic and magnetic properties of template assisted electrodeposited iron nanowires

Nanowires of magnetic materials such as Iron, nickel, cobalt, and alloys of them are one of the most widely investigated structures because of their possible applications in high density magnetic recording media, sensor elements, and building blocks in biological transport systems. In this work, Iron nanowires have been prepared by electrodeposition technique using Anodized Aluminium Oxide (AAO) templates. The electrolyte used consisted of FeSO{sub 4.}6H{sub 2}O buffered with H{sub 3}BO{sub 3} and acidized by dilute H{sub 2}SO{sub 4}. FESEM analysis shows that the asdeposited nanowires are parallel to one another and have high aspect ratio with a reasonably high pore-filing factor. To fabricate the working electrode, a thin film of copper (∼ 220 nm thick) was coated on back side of AAO template by e-beam evaporation system to create electrical contact with the external circuit. The TEM results show that electrodeposited nanowires have diameter around 100 nm and are polycrystalline in structure. Magnetic properties show the existence of anisotropy for in and out of plane configuration. These nanowires have potential applications in magnetic data storage, catalysis and magnetic sensor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Microscopic evolution of dielectric nanoparticles at different calcination temperatures synthesized via sol-gel auto-combustion

Dielectric nano powder synthesis is carried by a simple and fast sol-gel auto-combustion method. The transformation of crystalline phases of as-synthesized nano powders is investigated through the detailed transmission electron microscopy (TEM), revealed the crystallographic alterations and morphological information even at lattice scale. From specific area electron diffraction (SAED) pattern, has specified the d-spacing and corresponding planes supported by the observed lattice fringes. The morphological characterization of nanoparticles is performed through field-emission scanning electron microscopy (FESEM), exhibiting the increment in particle size due to agglomeration with the increase in annealing temperature. Furthermore, EDX pattern has been used to verify the formation of nanoparticles by revealing the presence of required elements.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effects of molecular structure on microscopic heat transport in chain polymer liquids

In this paper, we discuss the molecular mechanism of the heat conduction in a liquid, based on nonequilibrium molecular dynamics simulations of a systematic series of linear- and branched alkane liquids, as a continuation of our previous study on linear alkane [T. Ohara et al., J. Chem. Phys. 135, 034507 (2011)]. The thermal conductivities for these alkanes in a saturated liquid state at the same reduced temperature (0.7T{sub c}) obtained from the simulations are compared in relation to the structural difference of the liquids. In order to connect the thermal energy transport characteristics with molecular structures, we introduce the new concept of the interatomic path of heat transfer (atomistic heat path, AHP), which is defined for each type of inter- and intramolecular interaction. It is found that the efficiency of intermolecular AHP is sensitive to the structure of the first neighbor shell, whereas that of intramolecular AHP is similar for different alkane species. The dependence of thermal conductivity on different lengths of the main and side chain can be understood from the natures of these inter- and intramolecular AHPs.

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

Note: Improved calibration of atomic force microscope cantilevers using multiple reference cantilevers

Overall precision of the simplified calibration method in J. E. Sader et al., Rev. Sci. Instrum. 83, 103705 (2012), Sec. III D, is dominated by the spring constant of the reference cantilever. The question arises: How does one take measurements from multiple reference cantilevers, and combine these results, to improve uncertainty of the reference cantilever’s spring constant and hence the overall precision of the method? This question is addressed in this note. Its answer enables manufacturers to specify of a single set of data for the spring constant, resonant frequency, and quality factor, from measurements on multiple reference cantilevers. With this data set, users can trivially calibrate cantilevers of the same type.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗