Quantum chemical studies of a model for peptide bond formation. II - Role of amine catalyst in formation of formamide and water from ammonia and formic acid
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Oie, T.↗
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Annihilation physics of exotic galactic dark matter particles
Various theoretical arguments make exotic heavy neutral weakly interacting fermions, particularly those predicted by supersymmetry theory, attractive candidates for making up the large amount of unseen gravitating mass in galactic halos. Such particles can annihilate with each other, producing secondary particles of cosmic-ray energies, among which are antiprotons, positrons, neutrinos, and gamma-rays. Spectra and fluxes of these annihilation products can be calculated, partly by making use of positron electron collider data and quantum chromodynamic models of particle production derived therefrom. These spectra may provide detectable signatures of exotic particle remnants of the big bang.
Stecker, F. W.↗
Short-cavity squeezing in barium
Broadband phase sensitive noise and squeezing were experimentally observed in a system of barium atoms interacting with a single mode of a short optical cavity. Squeezing of 13 +/- 3 percent was observed. A maximum possible squeezing of 45 +/- 8 percent could be inferred for out experimental conditions, after correction for measured loss factors. Noise reductions below the quantum limit were found over a range of detection frequencies 60-170 MHz and were best for high cavity transmission and large optical depths. The amount of squeezing observed is consistent with theoretical predictions from a full quantum statistical model of the system.
Hope, D. M.↗
Can Bose condensation of alpha particles be observed in heavy ion collisions?
Using a fully self-consistent quantum statistical model, we demonstrate the possibility of Bose condensation of alpha particles with a concomitant phase transition in heavy ion collisions. Suggestions for the experimental observation of the signature of the onset of this phenomenon are made.
Tripathi, Ram K.↗
Photoluminescence structure, and composition of laterally anodized porous Si
We have studied the photoluminescence (PL), structure, and composition of laterally anodized porous Si. Broad PL peaks were observed centered between about 620-720 nm with strong intensities measured from 500 to 860 nm. Macroscopic variations in PL intensities and peak positions are explained in terms of the structure and anodization process. Structural studies suggest that the PL appears to originate from a multilayered porous Si structure in which the top two layers are amorphous. X-ray diffraction spectra also suggest the presence of a significant amorphous phase. In addition to high concentrations of B and N, we have measured extremely high concentrations much greater than 10 exp 20 cu cm of H, C, O, and F. Our results indicate that laterally anodized porous Si does not fit the crystalline Si quantum wire model prevalent in the literature suggesting that some other structure is responsible for the observed luminescence.
Jung, K. H.↗
Spectroscopic and lasing properties of Ho:Tm:LuAG
Ho:Tm:LuAG has been grown, examined spectroscopically, and lased at 2.1 microns. Ho:Tm:LuAG was selected for this experimental investigation when quantum-mechanical modeling predicted that it would be a good laser material for Ho laser operation on one of the 5I7 to 5I8 transitions. Lasing was achieved at 2.100 microns, one of the three wavelengths predicted to be most probable for laser action.
Barnes, Norman P.↗
Equilibrium thermodynamics and stochastic nonlinear acoustic fields
A crystalline solid is considered to consist of a large number of incoherent nonlinear acoustic radiation sources identified with the vibrating particles of the crystalline lattice. Randomization of the field, together with the assumption of a stochastically independent, fluctuating, radiation field at the absolue zero of temperature, leads to an expression of the temperature-dependent radiation field in terms of the zero-point field. The equation is identified with the Planck distribution formula of quantum mechanics in the linear field limit. The thermodynamic state functions are also obtained in terms of the nonlinear acoustic modal energies per unit mass and reduce to the results of the Debye-Einstein stochastic quantum oscillator model in the linear field limit.
Cantrell, J. H.↗
HZE reactions and data-base development
The primary cosmic rays are dispersed over a large range of linear energy transfer (LET) values and their distribution over LET is a determinant of biological response. This LET distribution is modified by radiation shielding thickness and shield material composition. The current uncertainties in nuclear cross sections will not allow the composition of the shield material to be distinguished in order to minimize biological risk. An overview of the development of quantum mechanical models of heavy ion reactions will be given and computational results compared with experiments. A second approach is the development of phenomenological models from semi-classical considerations. These models provide the current data base in high charge and energy (HZE) shielding studies. They will be compared with available experimental data. The background material for this lecture will be available as a review document of over 30 years of research at Langley but will include new results obtained over the last year.
Townsend, Lawrence W.↗
Ho:Tm:Lu(3)Al(5)O(12) As An Infrared-Laser Material
Material selected on basis of quantum-mechanical modeling of lasing properties. Ho:Tm:Lu(3)Al(5)O(12) features relatively low thermal occupation of lower laser level because this level higher than corresponding levels of most other available laser materials. In addition, it has reasonably large effective cross section for stimulated emission because of contribution of several transitions around central strong transition. Yet another desirable property is its calculated rate of upconversion is lower than those of other laser materials. Inasmuch as upconversion detracts from efficiency of laser, this lower rate of upconversion is highly desirable.
Barnes, Norman P.↗
Bose condensation of nuclei in heavy ion collisions
Using a fully self-consistent quantum statistical model, we demonstrate the possibility of Bose condensation of nuclei in heavy ion collisions. The most favorable conditions of high densities and low temperatures are usually associated with astrophysical processes and may be difficult to achieve in heavy ion collisions. Nonetheless, some suggestions for the possible experimental verification of the existence of this phenomenon are made.
Tripathi, Ram K.↗
Theoretical Studies of the Extra-terrestrial Chemistry of Biogenic Elements and Compounds
Results are presented on the following:(A) Ab initio quantum chemical studies of reactions in astrophysical ices.Theoretical electronic structure calculations were used to investigate reactions between formaldehyde (H2CO) and both hydrogen cyanide (HCN) and isocyanide (HNC) in search of other favorable reactions such as ammonia-formaldehyde addition, which was found in a recent theoretical study to be strongly enhanced when it occurs within cold ices.The present study examines further reactions between this product and H2CO in ices.(B) Heterogeneous hydrogenation of CO and H2CO on icy grain mantles.Formaldehyde (H2CO) and methanol (CH30H) are thought to be produced in the interstellar medium by the successive hydrogenation of carbon monoxide (CO) on grain surfaces. In the gas phase, the steps in which H adds to CO and H2CO possess modest barriers and are too inefficient to account for the observed abundances. Recent laboratory work has confirmed that formaldehyde and methanol are formed when H atoms are deposited on CO ice at 12 K. The present study employed ab initio quantum chemical calculations to investigate the impact of water ice on the sequential hydrogenation of CO.(C) Ice-bound condensed-phase reactions involving formic acid (HCOOH), methylenimine (CH2NH), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), and ammonia ( 3) were investigated in order to characterize possible pathways to larger organic species that are efficient at the cold temperatures prevalent in cometary nuclei and the interstellar medium. (D) Pathways to glycine and other amino acids in ultraviolet-irradiated ices determined via quantum chemical modeling.(E) Photoionization in ultraviolet processing of astrophysical ice analogs at cryogenic temperatures.
Woon, David E.↗
Laser Remote Sensing at NASA
NASA is developing active remote sensors to monitor the health of Planet Earth and for exploration of other planets. Development and deployment of these remote sensors can have a huge economic impact. Lasers for these active remote sensors span the spectral range from the ultraviolet to the mid infrared spectral regions. Development activities range from quantum mechanical modeling and prediction of new laser materials to the design, development, and demonstration be deployed in the field.
Barnes, Norman P.↗
Searching for New Physics with Ultrahigh Energy Cosmic Rays
Ultrahigh energy cosmic rays that produce giant extensive showers of charged particles and photons when they interact in the Earth's atmosphere provide a unique tool to search for new physics. Of particular interest is the possibility of detecting a very small violation of Lorentz invariance such as may be related to the structure of space-time near the Planck scale of approximately 10 (exp -35) m. We discuss here the possible signature of Lorentz invariance violation on the spectrum of ultrahigh energy cosmic rays as compared with present observations of giant air showers. We also discuss the possibilities of using more sensitive detection techniques to improve searches for Lorentz invariance violation in the future. Using the latest data from the Pierre Auger Observatory, we derive a best fit to the LIV parameter of 3 .0 + 1.5 - 3:0 x 10 (exp -23) ,corresponding to an upper limit of 4.5 x 10-23 at a proton Lorentz factor of approximately 2 x 10(exp 11) . This result has fundamental implications for quantum gravity models.
Stecker, Floyd W.↗
Exploring the Extreme Universe with the Fermi Gamma-Ray Space Telescope
Because high-energy gamma rays are produced by powerful sources, the Fermi Gamma-ray Space Telescope provides a window on extreme conditions in the Universe. Some key observations of the constantly changing gamma-ray sky include: (1) Gamma-rays from pulsars appear to come from a region well above the surface of the neutron star; (2) Multiwavelength studies of blazars show that simple models of jet emission are not always adequate to explain what is seen; (3) Gamma-ray bursts can constrain models of quantum gravity; (4) Cosmic-ray electrons at energies approaching 1 TeV suggest a local source for some of these particles.
Thompson, D. J.↗
Interfaces - Weak Links, Yet Great Opportunities
Inadequate turbomachine interface design can rapidly degrade system performance, yet provide great opportunity for improvements. Engineered coatings of seals and bearing interfaces are major issues in the operational life of power systems. Coatings, films, and combined use of both metals and ceramics play a major role in maintaining component life. Interface coatings, like lubricants, are sacrificial for the benefit of the component. Bearing and sealing surfaces are routinely protected by tribologically paired coatings such as silicon diamond like coatings (SiDLC) in combination with an oil lubricated wave bearing that prolongs bearing operational life. Likewise, of several methods used or researched for detecting interface failures, dopants within coatings show failures in functionally graded ceramic coatings. The Bozzolo-Ferrante-Smith (BFS) materials models and quantum mechanical tools, employed in interface design, are discussed.
Hendricks, Robert C.↗
Vibrational and Rovibrational Spectroscopy Applied to Astrochemistry
The detection of molecules in astrophysical environments almost always requires remote sensing. While radioastronomical observation and associated rotational spectroscopy are powerful astronomical tools, infrared spectral analysis provides a unique means of examining the observable universe, especially for molecules where permanent dipole moments are small or even non-existent. The molecular vibrations of small molecules are now able to be modeled via quantum chemistry and electronic structure theory conjoined to vibrational analysis to within spectroscopic accuracy in many cases. This chapter will showcase this success and build upon it to show how such advances are now being leveraged to describe molecular vibrations for molecules containing dozens of atoms, electronically excited states, "hot bands," exoplanetary atmospheric opacity data, and even emission of polycyclic aromatic hydrocarbons. All of these are required to prune the interstellar spectral garden of its "weeds" in search of "flowers" that will provide the necessary fingerprints for astronomers to be able to probe the heavens for its past, present, and future secrets.
Ryan C. Fortenberry↗
Multi-Dimensional Quantum Effect Simulation Using a Density-Gradient Model and Script-Level Programming Techniques
A density-gradient (DG) model is used to calculate quantum-mechanical corrections to classical carrier transport in MOS (Metal Oxide Semiconductor) inversion/accumulation layers. The model is compared to measured data and to a fully self-consistent coupled Schrodinger and Poisson equation (SCSP) solver. Good agreement is demonstrated for MOS capacitors with gate oxide as thin as 21 A. It is then applied to study carrier distribution in ultra short MOSFETs (Metal Oxide Semiconductor Field Effect Transistor) with surface roughness. This work represents the first implementation of the DG formulation on multidimensional unstructured meshes. It was enabled by a powerful scripting approach which provides an easy-to-use and flexible framework for solving the fourth-order PDEs (Partial Differential Equation) of the DG model.
Rafferty, Connor S.↗
Microscopic Modeling of Intersubband Resonances in InAs/AlSb Quantum Wells
Linear absorption spectra from intersubband resonance in InAs/AlSb quantum wells are analyzed theoretically using the intersubband semiconductor Bloch equation approach. Our model goes beyond the Hartree-Fock approximation and treats particle-particle correlations under the second Born approximation. Electron-electron and -LO phonon scatterings from such a treatment describe intrinsic line broadening to the intersubband resonance. Electron subbands are determined self-consistently with a spurious-state-free 8-band k.p Hamiltonian under the envelope function approximation. To compare with experimental measurements, we also included line broadening due to electron-interface roughness scattering. Excellent agreement was achieved for temperature-dependent absorption spectra in the mid-infrared frequency range, after taking into careful account the interplay of material parameters, nonparabolicity in bandstructure, and many-body effects.
Li, Jian-Zhong↗