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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 109 records · Page 6

Controlled, Site-Specific Functionalization of Carbon Nanotubes with Diazonium Salts

This work uses existing technologies to prepare a crossbar architecture of nano tubes, wherein one nanotube is fixed to a substrate, and a second nanotube is suspended a finite distance above. Both nano tubes can be individually addressed electrically. Application of opposite potentials to the two tubes causes the top tube to deform and to essentially come into contact with the lower tube. Contact here refers not to actual, physical contact, but rather within an infinitesimally small distance referred to as van der Walls contact, in which the entities may influence each other on a molecular and electronic scale. First, the top tube is physically deformed, leading to a potentially higher chemical reactivity at the point of deformation, based on current understanding of the effects of curvature strain on reactivity. This feature would allow selective functionalization at the junction via reaction with diazonium salts. Secondly, higher potential is achieved at the point of "cross" between the tubes. In a pending patent application, a method is claimed for directed self-assembly of molecular components onto the surface of metal or conductive materials by application of potential to the metal or conductive surface. In another pending patent application, a method is claimed for attaching molecules to the surface of nanotubes via the use of reactive diazonium salts. In the present invention, the directed functionalization of the crossed-nanotube junctions by applying a potential to the ends of the nanotubes in the presence of reactive diazonium slats, or other reactive molecular species is claimed. The diazonium salts are directed by the potential existing at the junction to react with the surface of the nanotube, thus placing functional molecular components at the junctions. The crossed nano tubes therefore provide a method of directly addressing the functionalized molecules, which have been shown to function as molecular switches, molecular wires, and in other capacities and uses. Site-specific functionalization may enable the use of nanotubes in molecular electronic applications because device functionality is critical at the cross points.

Tour, James M.↗

One-dimensional hybrid satellite track model for the Dynamics Explorer 2 (DE 2) satellite

A one-dimensional hybrid satellite track model has been developed to calculate the high-latitude thermospheric/ionospheric structure below the satellite altitude using Dynamics Explorer 2 (DE 2) satellite measurements and theory. This model is based on Emery et al. (1985) satellite track code but also includes elements of Roble et al. (1987b) global mean thermosphere/ionosphere model. A number of parameterizations and data handling techniques are used to input satellite data from several DE 2 instruments into this model. Profiles of neutral atmospheric densities are determined from the Mass Spectrometer Incoherent Scatter 1990 (MSIS-90) model and measured neutral temperatures. Measured electron precipitation spectra are used in an auroral model to calculate particle impact ionization rates below the satellite. These rates are combined with a solar ionization rate profile and used to solve the O(+) diffusion equation, with the measured electron density as an upper boundary condition. The calculated O(+) density distribution, as well as the ionization profiles, are then used in a photochemical equilibrium model to calculate the electron and molecular ion densities. The electron temperature is also calculated by solving the electron energy equation with an upper boundary condition determined by the DE 2 measurement. The model enables calculations of altitude profiles of conductivity and Joule heating rate along and below the satellite track. In a first application of the new model, a study is made of thermospheric and ionospheric structure below the DE 2 satellite for a single orbit which occurred on October 25, 1981. The field-aligned Poynting flux, which is independently obtained for this orbit, is compared with the model predictions of the height-integrated energy conversion rate. Good quantitative agreement between these two estimates has been reached. In addition, measurements taken at the incoherent scatter radar site at Chatanika (65.1 deg N, 147.4 deg W) during a DE 2 overflight are compared with the model calculations. A good agreement was found in lower thermospheric conductivities and Joule heating rate.

Deng, Wei↗

One-Dimensional Hybrid Satellite Track Model for the Dynamics Explorer 2 (DE 2) Satellite

A one-dimensional hybrid satellite track model has been developed to calculate the high-latitude thermospheric/ionospheric structure below the satellite altitude using Dynamics Explorer 2 (DE 2) satellite measurements and theory. This model is based on Emery et al. satellite track code but also includes elements of Roble et al. global mean thermosphere/ionosphere model. A number of parameterizations and data handling techniques are used to input satellite data from several DE 2 instruments into this model. Profiles of neutral atmospheric densities are determined from the MSIS-90 model and measured neutral temperatures. Measured electron precipitation spectra are used in an auroral model to calculate particle impact ionization rates below the satellite. These rates are combined with a solar ionization rate profile and used to solve the O(+) diffusion equation, with the measured electron density as an upper boundary condition. The calculated O(+) density distribution, as well as the ionization profiles, are then used in a photochemical equilibrium model to calculate the electron and molecular ion densities. The electron temperature is also calculated by solving the electron energy equation with an upper boundary condition determined by the DE 2 measurement. The model enables calculations of altitude profiles of conductivity and Joule beating rate along and below the satellite track. In a first application of the new model, a study is made of thermospheric and ionospheric structure below the DE 2 satellite for a single orbit which occurred on October 25, 1981. The field-aligned Poynting flux, which is independently obtained for this orbit, is compared with the model predictions of the height-integrated energy conversion rate. Good quantitative agreement between these two estimates has been reached. In addition, measurements taken at the incoherent scatter radar site at Chatanika (65.1 deg N, 147.4 deg W) during a DE 2 overflight are compared with the model calculations. A good agreement was found in lower thermospheric conductivities and Joule heating rate.

Deng, Wei↗

Semiclassical theory of electronically nonadiabatic transitions in molecular collision processes

An introductory account of the semiclassical theory of the S-matrix for molecular collision processes is presented, with special emphasis on electronically nonadiabatic transitions. This theory is based on the incorporation of classical mechanics with quantum superposition, and in practice makes use of the analytic continuation of classical mechanics into the complex space of time domain. The relevant concepts of molecular scattering theory and related dynamical models are described and the formalism is developed and illustrated with simple examples - collinear collision of the A+BC type. The theory is then extended to include the effects of laser-induced nonadiabatic transitions. Two bound continuum processes collisional ionization and collision-induced emission also amenable to the same general semiclassical treatment are discussed.

Lam, K. S.↗

Dipole properties of molecular hydrogen.

Molecular hydrogen electron scattering, optical refractivity and molecular anisotropy used to construct model dipole spectrum consistent with oscillator strength rules

Dalgarno, A.↗

Experimental differential and integral electron impact cross sections for the B /1-Sigma-u +/ state of H2 in the intermediate-energy region

Utilizing a crossed electron-beam-molecular-beam scattering technique, differential electron impact cross sections (DCS) for the excitation of the nu prime = 2 vibrational band of the B (1-Sigma-u +) state of H2 have been measured and are presented for the first time. These measurements were made at electron impact energies of 15, 20, 30, 40, 50 and 60 eV. At each energy, DCS between scattering angles of 10 and 135 deg were determined. They were then extrapolated to 0 and 180 deg scattering angles to obtain the integral cross sections. These integral cross sections and the Frank-Condon factor for the nu prime = 2 band were used to calculate the total cross sections for the excitation of the B (1-Sigma-u +).

Srivastava, S. K.↗

Effects of substrate misorientation and background impurities on electron transport in molecular-beam-epitaxial grown GaAs/AlGaAs modulation-doped quantum-well structures

The effects of substrate misorientation off the (001) plane and of background impurities on electron transport in MBE-grown GaAs/AlGaAs modulation-doped superlattice-buffered quantum-well structures were investigated. Low-field transport data were obtained on GaAs/AlGaAs structures grown on substrates oriented 0, 2, 4, and 6.5 deg off the (001) plane towards either (111)A or (111)B. It is shown that the low-field two-dimensional electron gas (2DEG) mobility is a function of the angle and direction of the substrate orientation, and that the 2DEG mobility is a function of the direction of the applied electric field in the GaAs quantum well. The anisotropy in the 2DEG mobility is also a function of the tilt angle and tilt azimuth direction of the substrate from the (001) plane. In addition, it is shown that the amount of interface scattering from the inverted interface is a sensitive function of the amount of background impurities in the MBE machine.

Radulescu, D. C.↗

Detection of molecular infrared spectra

Total energy distribution measurements of field emitted electrons detect molecular infrared spectra of adsorbed molecules. Tunneling electron gives up energy to excite various modes of adsorbed molecule. These electrons, when energy-analyzed, show up on the collector and exhibit the spectra of various modes excited by tunneling electrons.

Swanson, L. W.↗

Physics of molecules

Molecular physics research on maser spectroscopy, electron excitation, molecular spectra of cesium, and related topics

ATOMIC EXCITATION↗

Exploring Quantum State Preparation Using Tensor Networks and Sparse Wavefunction Simulations

The variational quantum eigenvalue solver is a powerful hybrid quantum-classical approach that has been suggested as a candidate method to run on near-term quantum hardware for computing ground state electronic energies of molecular systems. However, even for small molecules, the number of variational parameters and qubits required to minimize the electronic energy is beyond the reach of current quantum computers except for small basis sets. We explore a new paradigm for state preparation where we test how much of the optimization can be approximately prepared with classical computers to reduce the number of optimization steps performed using a quantum device. By adapting a recent algorithm for the factorized form of the UCC ansatz, we can study molecular electronic structure problems with up to 64 qubits. In addition, we also test a related approach of using tensor networks to optimize quantum circuits in order to benchmark various lattice models. We present results using these approaches and discuss strategies for incorporating these ideas into variational algorithms involving near-term quantum computers. Our results help demonstrate the strength of the UCC ansatz and address pressing questions about optimal initial parameterizations and circuit construction.

quantum computing↗

Wind tunnel mass spectrometer design study

The sampling probe to measure the free stream gas composition in a hypersonic wind tunnel is described. Using a free expansion of the continuum flow, a series of sampling inlet-pumping stages is evaluated. Mass analysis is carried out with a quadrupole mass spectrometer employing a crossed electron beam, molecular beam ion source, and an off-axis electron multiplier. The spatial distribution of the sampled molecular flux and the pumping requirements are evaluated for varying inlet conditions of gas density and flow velocity. The signal-to-noise ratio of the molecular beam formed by this series of coaxial inlets is also determined. The signal-to-noise ratio of the unscattered flux is sufficiently high that an unambiguous determination of the beam composition and of the free stream gas properties can be made. The magnitude of the detected signal is sufficiently high that measurement of trace constituents two orders of magnitude below the primary beam signal can be made.

Hueser, J. E.↗