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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Thermally-induced solid state transformation of β‐Fe{sub 2}O{sub 3} nanoparticles in various atmospheres

To date, iron oxides have become one of the most studied nanomaterials due to their interesting and aaplication appealing physical, chemical, and biological properties in comparison with their bulk counterparts. In general, four forms of iron(III) oxide can be distinguished depending on their crystallographic and magnetic properties. In this work, one of the rare phases of iron(III) oxide, β‐Fe{sub 2}O{sub 3}, prepared by the solid state reaction was explored for the thermal transformations in various ambient atmospheres, including O{sub 2}, N{sub 2}, and CO{sub 2} atmospheres. The thermally treated products were investigated employing X-ray powder diffraction and {sup 57}Fe Mössbauer spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhanced Raman scattering assisted by ultrahigh order modes of the double metal cladding waveguide

Distinguished from the usual strategy to enhance the Raman scattering such as creating hot spots in the surface-enhanced Raman scattering, this paper takes a quite different approach based on the double metal cladding waveguide. The target analyte is located in the guiding layer of sub-millimeter scale, where several ultrahigh order modes with high intensity are simultaneously excited via a focused laser beam. The experimental setup is simple, and both simulation and experimental results confirm the enhancement mechanism of these oscillating modes. Other appealing features include the large detection area and the ability to excite guided modes via both polarizations. This scheme can be applied to large molecules detection and readily integrated with other Raman enhancement techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Universal quantum computation with metaplectic anyons

We show that braidings of the metaplectic anyons X{sub ϵ} in SO(3){sub 2} = SU(2){sub 4} with their total charge equal to the metaplectic mode Y supplemented with projective measurements of the total charge of two metaplectic anyons are universal for quantum computation. We conjecture that similar universal anyonic computing models can be constructed for all metaplectic anyon systems SO(p){sub 2} for any odd prime p ≥ 5. In order to prove universality, we find new conceptually appealing universal gate sets for qutrits and qupits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Research Update: Atmospheric pressure spatial atomic layer deposition of ZnO thin films: Reactors, doping, and devices

Atmospheric pressure spatial atomic layer deposition (AP-SALD) has recently emerged as an appealing technique for rapidly producing high quality oxides. Here, we focus on the use of AP-SALD to deposit functional ZnO thin films, particularly on the reactors used, the film properties, and the dopants that have been studied. We highlight how these films are advantageous for the performance of solar cells, organometal halide perovskite light emitting diodes, and thin-film transistors. Future AP-SALD technology will enable the commercial processing of thin films over large areas on a sheet-to-sheet and roll-to-roll basis, with new reactor designs emerging for flexible plastic and paper electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The joy of transient chaos

We intend to show that transient chaos is a very appealing, but still not widely appreciated, subfield of nonlinear dynamics. Besides flashing its basic properties and giving a brief overview of the many applications, a few recent transient-chaos-related subjects are introduced in some detail. These include the dynamics of decision making, dispersion, and sedimentation of volcanic ash, doubly transient chaos of undriven autonomous mechanical systems, and a dynamical systems approach to energy absorption or explosion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electrostatics on the sphere with applications to Monte Carlo simulations of two dimensional polar fluids

We present two methods for solving the electrostatics of point charges and multipoles on the surface of a sphere, i.e., in the space S{sub 2}, with applications to numerical simulations of two-dimensional (2D) polar fluids. In the first approach, point charges are associated with uniform neutralizing backgrounds to form neutral pseudo-charges, while in the second, one instead considers bi-charges, i.e., dumbells of antipodal point charges of opposite signs. We establish the expressions of the electric potentials of pseudo- and bi-charges as isotropic solutions of the Laplace-Beltrami equation in S{sub 2}. A multipolar expansion of pseudo- and bi-charge potentials leads to the electric potentials of mono- and bi-multipoles, respectively. These potentials constitute non-isotropic solutions of the Laplace-Beltrami equation, the general solution of which in spherical coordinates is recast under a new appealing form. We then focus on the case of mono- and bi-dipoles and build the theory of dielectric media in S{sub 2}. We notably obtain the expression of the static dielectric constant of a uniform isotropic polar fluid living in S{sub 2} in terms of the polarization fluctuations of subdomains of S{sub 2}. We also derive the long range behavior of the equilibrium pair correlation function under the assumption that it is governed by macroscopic electrostatics. These theoretical developments find their application in Monte Carlo simulations of the 2D fluid of dipolar hard spheres. Some preliminary numerical experiments are discussed with a special emphasis on finite size effects, a careful study of the thermodynamic limit, and a check of the theoretical predictions for the asymptotic behavior of the pair correlation function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The magnetic structures and transitions of a potential multiferroic orthoferrite ErFeO{sub 3}

Rare-earth orthoferrites are very interesting due to their appealing optical and multiferroic properties. In this study, the magnetic structures and transitions of a typical rare-earth orthoferrite, ErFeO{sub 3}, have been reinvestigated in detail. The spin-reorientation transition of the Fe{sup 3+} magnetic phase and the low-temperature magnetic ordering of Er{sup 3+} were observed by neutron powder diffraction. The corresponding magnetic structures have been solved anew by symmetry analysis and refinement of the diffraction results. The magnetic moments of Fe{sup 3+} align in an antiferromagnetic way along the c axis with a weak ferromagnetic component along the b axis below the Néel temperature and above the spin-reorientation transition. Below the spin-reorientation transition, the Fe{sup 3+} moments rotate into an antiferromagnetic ordering state along the b axis with weak ferromagnetic alignment along the c axis. The spin-reorientation takes place in the bc plane. The Er{sup 3+} moments align antiferromagnetically with a C{sub y} mode below 4.5 K. For the Fe{sup 3+} moments, an additional C{sub x} mode is induced by the ordering of the Er{sup 3+} moments. Namely, they change from G{sub y}F{sub z} mode into C{sub x}G{sub y}F{sub z} mode in the Pnma space-group setting. This study resolves the long-lasting dispute about the magnetic structure of ErFeO{sub 3} at low temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A modified Lax-Phillips scattering theory for quantum mechanics

The Lax-Phillips scattering theory is an appealing abstract framework for the analysis of scattering resonances. Quantum mechanical adaptations of the theory have been proposed. However, since these quantum adaptations essentially retain the original structure of the theory, assuming the existence of incoming and outgoing subspaces for the evolution and requiring the spectrum of the generator of evolution to be unbounded from below, their range of applications is rather limited. In this paper, it is shown that if we replace the assumption regarding the existence of incoming and outgoing subspaces by the assumption of the existence of Lyapunov operators for the quantum evolution (the existence of which has been proved for certain classes of quantum mechanical scattering problems), then it is possible to construct a structure analogous to the Lax-Phillips structure for scattering problems for which the spectrum of the generator of evolution is bounded from below.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Simultaneous solution-based generation and characterization of crystalline bismuth thin film by femtosecond laser spectroscopy

We demonstrate generation and characterization of crystalline bismuth thin film from triphenyl bismuth in methanol. Upon ultraviolet (267 nm) femtosecond laser irradiation of the solution, a thin film of elemental bismuth forms on the inner side of the sample cuvette, confirmed by detection of the coherent A{sub 1g} optical phonon mode of crystalline bismuth at ∼90 cm{sup −1}. Probe pulses at 267 and 400 nm are used to elucidate the excited state potential energy surface and photochemical reaction coordinate of triphenyl bismuth in solution with femtosecond resolution. The observed phonon mode blueshifts with increasing irradiation time, likely due to the gradual thickening of nascent bismuth thin film to ∼80 nm in 90 min. From transient absorption with the 400 nm probe, we observe a dominant ∼4 ps decay time constant of the excited-state absorption signal, which is attributed to a characteristic metal-ligand bond-weakening/breaking intermediate enroute to crystalline metallic thin film from the solution precursor molecules. Our versatile optical setup thus opens an appealing avenue to characterize the laser-induced crystallization process in situ and prepare high-quality thin films and nanopatterns directly from solution phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Computational investigation on tunable optical band gap in armchair polyacenes

Polyacenes in their armchair geometry (phenacenes) have recently been found to possess appealing electronic and optical properties with higher chemical stability and comparatively larger band gap as compared to linear polyacenes. They also behave as high-temperature superconductors upon alkali metal doping. Moreover, the optical properties of crystalline picene can be finely tuned by applying external pressure. We investigated the variation of optical gap as a function of altering the interplanar distances between parallel cofacial phenacene dimers. We employed both time-dependent density functional theory and density matrix renormalization group (DMRG) technique to investigate the lowest singlet excitations in phenacene dimer. Our study showed that the lowest singlet excitation in these systems evolved as a function of interplanar separation. The optical excitation energy gap decreases as a function of inverse interplanar separation of the phenacene dimer. The distant dependent variation of optical absorption at the dimer level may be comparable with experimental observation in picene crystal under pressure. DMRG study also demonstrates that besides picene, electronic properties of higher phenacenes can also be tunable by altering interplanar separation.

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

Acoustic metamaterial with negative mass density in water

A two-dimensional (2D) acoustic metamaterial (AM) with negative effective mass density in water is designed by periodically arranging hollow tube “meta-atoms.” Experimental and simulated results demonstrate that transmission dips accompanied with inverse phases are presented in the transmission spectra of the 2D AM at the ultrasonic frequency band. Effective parameters extracted from the experimental measured transmission and reflection coefficients of the 2D AM show that the effective mass density and refractive index are negative near the dip frequency range of 35.31–35.94 kHz. The simulation also shows the negative response in the 2D AM. Due to the excellent properties, the 2D AM is appealing for the potential applications in areas such as subwavelength imaging, ultrasonic cloaking in water, and so on.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Efficient frequency conversion by stimulated Raman scattering in a sodium nitrate aqueous solution

Frequency conversion of laser beams, based on stimulated Raman scattering (SRS) is an appealing technique for generating radiation at new wavelengths. Here, we investigated experimentally the SRS due to a single pass of a collimated frequency-doubled Nd:YAG laser beam (532 nm) through a saturated aqueous solution of sodium nitrate (NaNO{sub 3}), filling a 50 cm long cell. These experiments resulted in simultaneous generation of 1st (564 nm) and 2nd (599 nm) Stokes beams, corresponding to the symmetric stretching mode of the nitrate ion, ν{sub 1}(NO{sub 3}{sup −}), with 40 and 12 mJ/pulse maximal converted energies, equivalent to 12% and 4% efficiencies, respectively, for a 340 mJ/pulse pump energy. The results indicate that the pump and SRS beams were thermally defocused and that four-wave mixing was responsible for the second order Stokes process onset.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ambient CdCl{sub 2} treatment on CdS buffer layer for improved performance of Sb{sub 2}Se{sub 3} thin film photovoltaics

Antimony selenide (Sb{sub 2}Se{sub 3}) is appealing as a promising light absorber because of its intrinsically benign grain boundaries, suitable band gap (∼1.1 eV), strong absorption coefficient, and relatively environmentally friendly constituents. Recently, we achieved a certified 5.6% efficiency Sb{sub 2}Se{sub 3} thin film solar cell with the assistance of ambient CdCl{sub 2} treatment on the CdS buffer layer. Here, we focused on investigating the underlying mechanism from a combined materials and device physics perspective applying current density-voltage (J-V) fitting analysis, atomic force microscope, X-ray photoelectron spectroscopy, fluorescence, and UV–Vis transmission spectroscopy. Our results indicated that ambient CdCl{sub 2} treatment on CdS film not only improved CdS grain size and quality, but also incorporated Cl and more O into the film, both of which can significantly improve the heterojunction quality and device performance of CdS/Sb{sub 2}Se{sub 3} solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Polar POLICRYPS diffractive structures generate cylindrical vector beams

Local shaping of the polarization state of a light beam is appealing for a number of applications. This can be achieved by employing devices containing birefringent materials. In this article, we present one such enables converting a uniformly circularly polarized beam into a cylindrical vector beam (CVB). This device has been fabricated by exploiting the POLICRYPS (POlymer-LIquid CRYstals-Polymer-Slices) photocuring technique. It is a liquid-crystal-based optical diffraction grating featuring polar symmetry of the director alignment. We have characterized the resulting CVB profile and polarization for the cases of left and right circularly polarized incoming beams.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment

In the present work, the near edge X-ray absorption spectroscopy (NEXAFS) spectra at both C and N K-edges of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine have been studied both experimentally and theoretically. From an electronic point of view, both transition potential density functional theory and time-dependent density functional theory approaches lead to reliable results provided that suitable basis sets and density functionals are employed. In this connection, the global hybrid B3LYP functional in conjunction with the EPR-III basis set appears particularly suitable after constant scaling of the band positions. For the N K-edge, vertical energies obtained at these levels and broadened by symmetric Gaussian distributions provide spectra in reasonable agreement with the experiment. Vibronic contributions further modulate the band-shapes leading to a better agreement with the experimental results, but are not strictly necessary for semi-quantitative investigations. On the other hand, vibronic contributions are responsible for strong intensity redistribution in the NEXAFS C K-edge spectra, and their inclusion is thus mandatory for a proper description of experiments. In this connection, the simple vertical gradient model is particularly appealing in view of its sufficient reliability and low computational cost. For more quantitative results, the more refined vertical Hessian approach can be employed, and its effectiveness has been improved thanks to a new least-squares fitting approach.

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

On-chip dual-comb based on quantum cascade laser frequency combs

Dual-comb spectroscopy is emerging as an appealing application of mid-infrared frequency combs for high-resolution molecular spectroscopy, as it leverages on the unique coherence properties of frequency combs. Here, we present an on-chip dual-comb source based on mid-infrared quantum cascade laser frequency combs. Control of the combs repetition and offset frequencies is obtained by integrating micro-heaters next to each laser. We show that a full control of the dual-comb system is possible, by measuring a multi-heterodyne beating corresponding to an optical bandwidth of 32 cm{sup −1} centered at 1330 cm{sup −1} (7.52 μm), demonstrating that this device represents a critical step towards compact dual-comb systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Molecular orbitals for properties and spectroscopies

The description and clarification of spectroscopies and properties goes through ab initio calculations. Wave function based calculations (CASSCF/CASPT2) are particularly appealing since they offer spectroscopic accuracy and means of interpretation. we performed such calculations to elucidate the origin of unusual structural changes and intramolecular electron transfer phenomenon. Based on optimized molecular orbitals and a reading of the multireference wave function, it is suggested that intimate interactions are likely to considerably modify the standard pictures. A so-called PIMA (polarization-induced metalâĹŠarene) interaction similar to the more familiar anion-π interaction is responsible for a significant deviation from sp{sup 3} geometry and an energetic stabilization of 50 kJ/mol in Cr(II) benzyl organometallic complexes. In a similar fashion, it is proposed that the energetic profile of the IVCT (inter valence charge transfer) exhibits strong similarities to the Marcus’ theory, suggesting a response behaviour of the ensemble of electrons as electron transfer occurs in Fe{sup 2+}/Fe{sup 3+} bimetallic compound. The electronic reorganization induced by the IVCT process accounts for 11.8 eV, a very large effect that reduces the transfer energy down to 0.89 eV, in very good agreement with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Wavefunction collapse through backaction of counting weakly interacting photons

We apply the formalism of quantum measurement theory to the idealized measurement of the position of a particle with an optical interferometer, finding that the backaction of counting entangled photons systematically collapses the particle’s wavefunction toward a narrow Gaussian wavepacket at the location x{sub est} determined by the measurement without appeal to environmental decoherence or other spontaneous collapse mechanism. Further, the variance in the particle’s position, as calculated from the post-measurement wavefunction, agrees precisely with shot-noise limited uncertainty of the measured x{sub est}. Both the identification of the absolute square of the particle’s initial wavefunction as the probability density for x{sub est} and the de Broglie hypothesis emerge as consequences of interpreting the intensity of the optical field as proportional to the probability of detecting a photon. Linear momentum information that is encoded in the particle’s initial wavefunction survives the measurement, and the pre-measurement expectation values are preserved in the ensemble average.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗