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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Activation of carbon dioxide by a terminal uranium–nitrogen bond in the gas-phase: a demonstration of the principle of microscopic reversibility

Activation of CO 2 is demonstrated by its spontaneous dissociative reaction with the gas-phase anion complex NUOCl 2 - , which can be considered as NUO + coordinated by two chloride anion ligands. This reaction was previously predicted by density functional theory to occur exothermically, without barriers above the reactant energy. In this paper, the present results demonstrate the validity of the prediction of microscopic reversibility, and provide a rare case of spontaneous dissociative addition of CO 2 to a gas-phase complex. The activation of CO 2 by NUOCl 2 - proceeds by conversion of a U[triple bond]N bond to a U[double bond]O bond and creation of an isocyanate ligand to yield the complex UO 2 (NCO)Cl 2 - , in which uranyl, UO 2 2+ , is coordinated by one isocyanate and two chloride anion ligands. This activation of CO 2 by a uranium(VI) nitride complex is distinctive from previous reports of oxidative insertion of CO 2 into lower oxidation state U(III) or U(IV) solid complexes, during which both C–O bonds remain intact. This unusual observation of spontaneous addition and activation of CO 2 by NUOCl 2 - is a result of the high oxophilicity of uranium. If the computed Gibbs free energy of the reaction pathway, rather than the energy, is considered, there are barriers above the reactant asymptotes such that the observed reaction should not proceed under thermal conditions. Finally, this result provides a demonstration that energy rather than Gibbs free energy determines reactivity under low-pressure bimolecular conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Copper-catalyzed dehydrogenative borylation of terminal alkynes with pinacolborane

LCuOTf complexes [L = cyclic (alkyl)(amino)carbenes (CAACs) or N-heterocyclic carbenes (NHCs)] selectively promote the dehydrogenative borylation of C(sp)–H bonds at room temperature. It is shown that σ,π-bis(copper) acetylide and copper hydride complexes are the key catalytic species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Shock-induced termination of reentrant cardiac arrhythmias: Comparing monophasic and biphasic shock protocols

In this article, we compare quantitatively the efficiency of three different protocols commonly used in commercial defibrillators. These are based on monophasic and both symmetric and asymmetric biphasic shocks. A numerical one–dimensional model of cardiac tissue using the bidomain formulation is used in order to test the different protocols. In particular, we performed a total of 4.8 × 10{sup 6} simulations by varying shock waveform, shock energy, initial conditions, and heterogeneity in internal electrical conductivity. Whenever the shock successfully removed the reentrant dynamics in the tissue, we classified the mechanism. The analysis of the numerical data shows that biphasic shocks are significantly more efficient (by about 25%) than the corresponding monophasic ones. We determine that the increase in efficiency of the biphasic shocks can be explained by the higher proportion of newly excited tissue through the mechanism of direct activation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Multi-terminal magnetotransport measurements over a tunable graphene p-n junction created by AFM-nanomachining

An Atomic Force Microscope is used to alter one part of a single layer graphene sample locally. Transport experiments at low temperatures are then used to characterize the different parts independently with field effect and Hall measurements. It is shown, that the nanomachining leads to an effective doping in the altered area and therefore to a difference in the charge carrier density of Δn = 3.5 ⋅ 10{sup 15}m{sup −2} between the unchanged and changed part. These two parts can be tuned with a global backgate to form a junction of different polarity, i.e. a p-n junction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Investigations of stochastic resonance in two-terminal device with vanadium dioxide film

The results of stochastic resonance investigation in a nonlinear system, consisting of a microstructure with a polycrystalline vanadium dioxide (VO{sub 2}) film grown on sapphire and resistor in series are reported. Nonlinearity of the system was provided due to insulator-metal phase transition in VO{sub 2}. In the stochastic resonance regime at 100 Hz signal frequency, the transition coefficient of signal-to-noise ratio reached 87 in contrast to 250 for microstructures with VO{sub 2} films grown on silica in our previous investigations. The measured characteristics of microstructures with VO{sub 2} films grown on silica and sapphire substrates were found to be qualitatively similar. For both substrates, a stochastic resonance was observed at threshold switching voltage from insulating to metallic state of VO{sub 2}. For sapphire substrate the output signal-to-noise ratio rose at higher signal frequencies. The stochastic resonance phenomenon in VO{sub 2} films is explained in terms of the monostable damped oscillator model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Surface stress on three-terminal vibrational nanomechanical transistor

The impact of the surface effect induced stress on a nanomechanical transistor (NMT) is investigated. It is shown that the surface stress of the doubly clamped beam in the NMT causes an increased resonant frequency, whereas a fluctuated average electrical current. The self-excitation regime of the NMT is studied through bifurcation calculation, which is extended with the surface stress considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Vibrational dynamics and band structure of methyl-terminated Ge(111)

A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Syntheses of terminal control for nonlinear stationary controlled system under incomplete information

By constructing a Luenberger-type asymptotic observer, a method of finding the control function, that ensures the translation of a class of nonlinear stationary control systems of ordinary differential equations from the initial state to a given final state taking into account the actual measured values, was developed. A constructive criterion guaranteeing the existence of solution of this problem was found. An algorithm is proposed for constructing a control function that transfer wide class of nonlinear systems of ordinary differential equations from an initial state to an fixed state. The algorithm is convenient for numerical implementation. A constructive condition is obtained for which this transfer is possible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Comparative investigation of surface transfer doping of hydrogen terminated diamond by high electron affinity insulators

We report on a comparative study of transfer doping of hydrogenated single crystal diamond surface by insulators featured by high electron affinity, such as Nb{sub 2}O{sub 5}, WO{sub 3}, V{sub 2}O{sub 5}, and MoO{sub 3}. The low electron affinity Al{sub 2}O{sub 3} was also investigated for comparison. Hole transport properties were evaluated in the passivated hydrogenated diamond films by Hall effect measurements, and were compared to un-passivated diamond films (air-induced doping). A drastic improvement was observed in passivated samples in terms of conductivity, stability with time, and resistance to high temperatures. The efficiency of the investigated insulators, as electron accepting materials in hydrogenated diamond surface, is consistent with their electronic structure. These surface acceptor materials generate a higher hole sheet concentration, up to 6.5 × 10{sup 13} cm{sup −2}, and a lower sheet resistance, down to 2.6 kΩ/sq, in comparison to the atmosphere-induced values of about 1 × 10{sup 13} cm{sup −2} and 10 kΩ/sq, respectively. On the other hand, hole mobilities were reduced by using high electron affinity insulator dopants. Hole mobility as a function of hole concentration in a hydrogenated diamond layer was also investigated, showing a well-defined monotonically decreasing trend.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnon-based logic in a multi-terminal YIG/Pt nanostructure

Boolean logic is the foundation of modern digital information processing. Recently, there has been a growing interest in phenomena based on pure spin currents, which allows to move from charge to spin based logic gates. We study a proof-of-principle logic device based on the ferrimagnetic insulator Yttrium Iron Garnet, with Pt strips acting as injectors and detectors for non-equilibrium magnons. We experimentally observe incoherent superposition of magnons generated by different injectors. This allows to implement a fully functional majority gate, enabling multiple logic operations (AND and OR) in one and the same device. Clocking frequencies of the order of several GHz and straightforward down-scaling make our device promising for applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Experimental and theoretical study of rotationally inelastic diffraction of H{sub 2}(D{sub 2}) from methyl-terminated Si(111)

Fundamental details concerning the interaction between H{sub 2} and CH{sub 3}–Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H{sub 2} and D{sub 2} from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H{sub 2} compared to the strong RID features observed for D{sub 2} over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH{sub 3}–Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H{sub 2} and D{sub 2} have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H{sub 2} (D{sub 2}) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H{sub 2}(D{sub 2})/CH{sub 3}−Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H{sub 2} with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗