Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “quantum mechanics and quantum computing”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

An abrasion-ablation model description of galactic heavy-ion fragmentation

The fragmentation of high-energy galactic heavy ions by nuclear interactions with arbitrary target nuclei is described within the context of a simple abrasion-ablation fragmentation model. The abrasion part of the theory utilizes a quantum-mechanical formalism based upon an optical model potential approximation to the exact nucleus-nucleus multiple-scattering series. Nuclear charge distributions of the excited prefragments are calculated using either a hypergeometric distribution or a method based upon the zero-point oscillations of the giant dipole resonance. The excitation energy of the prefragment is estimated from the geometric clean-cut abrasion-ablation model. The decay probabilities for the various particle emission channels, in the ablation stage of the fragmentation, are obtained from the EVAP-4 Monte Carlo computer program. Elemental production cross sections for 1.88-GeV/nucleon iron colliding with carbon, silver, and lead targets are calculated and compared with experimental data and with the predictions from the semiempirical relations of Silberberg and Tsao.

Townsend, L. W.↗
NASA NTRSDate not supplied

Scalar Atomic Defect-Based Solid-State Self-calibrating Magnetometer (3SM) for Space Plasma Analysis

The Earth’s magnetosphere is a system of multiple, co-located particle populations interacting via plasma waves. Things to understand are driving processes, radiation belt and ring current issues, auroral physics, internal plasma processes, and magnetosphere-ionosphere mapping issues. These plasma-physics processes enable the Earth’s magnetosphere to evolve in response to temporal changes in the solar wind and they underlie the phenomena of space weather, which impacts spacecraft systems, astronauts, radio communications, and ground based electric-power grids. The objective of 3SM is to measure magnetic field strength and to calibrate the Vector Magnetometer (VM) device to maintain absolute accuracy during a mission. The 3SM features make the instrument preferably suited not only for the traditional role of scalar magnetometers as absolute references for the calibration of the on-board vector instruments, but also for extended operational capacities, such as higher frequency scalar measurements (of potential interest for magnetosphere studies for the low frequency part of the spectrum) or autonomous scalar / vector operations. Diamond has been the solid-state platform of choice for quantum device technologies for some time, however, it suffers from difficulties such as scalability, integration, and cost. While the diamond platform is very useful for quantum technologies, further development is needed to make it viable. The material platform of choice for NASA Glenn’s Quantum Sensing And Spin Physics (Q-SASP) is silicon carbide (SiC). This is due to the much higher industry development of the SiC material platform for high-power and high-temperature electronics. It leverages both the decades-long SiC development expertise and infrastructure at NASA Glenn and its growing capabilities in quantum metrology. To make SiC devices usable for quantum technologies such as quantum sources, a much deeper understanding of defects is needed. Q-SASP is developing quantum metrology capabilities to evaluate the energy structure, defect formation energy, band structure augmentation, generation/recombination rates, and limits of dipole-dipole coupling in non-metal implanted SiC devices. This can be achieved by analysis of zero-field splitting, low-field resonance, and singlet-triplet mixing through various forms of Electrically Detectable Magnetic Resonance (EDMR) and Near-Zero Field Magnetic Resonance (NZFMR) spectroscopy. This work will discuss recent system developments, device developments, computational modeling, and spectroscopy results and analysis of defects created by non-metal implantations in SiC devices. The defect formation energies of V Si ,V C , V C V Si , N C V Si , N Si , N C in 4H-SiC are previously reported values in other research [2]-[3]. The defect formation energies of PSi and PC were calculated in GPAW [fig 1A]. The basic underlying mechanism of the zero-field phenomenon is the mixing of singlet and triplet states [4]-[5]. In most spin-dependent transport, two electron spins are involved, and thus one must consider each of their interactions with the field. We investigated the electronic and magnetic properties of 4H-SiC and 6H-SiC. The defect formation energy helps us determine what types of defects we are observing in the SiC EDMR experiment. They have very low formation energy (it is negative). The phosphorus substitution in 4H-SiC is a very stable defect. The band diagrams provide us with vital information about how the electronic properties of SiC (such as band gap) change as we add non-metal defects. The zero-field splitting parameters allow us to study the inflection point in the NZFMR [fig 1B]. We clearly observed zero-field splitting. We also noted that the zero-field splitting remained constant with changing bias. We aspect it zero-field splitting to remain constant while the hyperfine and exchange interaction perturbations shift under the influence of an external magnetic field. This is the essence of quantum magnetometry and self-calibration.

space plasma↗
NASA NTRS2000

2D Quantum Mechanical Study of Nanoscale MOSFETs

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Svizhenko, Alexei↗
NASA NTRS2003

Bit-Serial Adder Based on Quantum Dots

A proposed integrated circuit based on quantum-dot cellular automata (QCA) would function as a bit-serial adder. This circuit would serve as a prototype building block for demonstrating the feasibility of quantum-dots computing and for the further development of increasingly complex and increasingly capable quantum-dots computing circuits. QCA-based bit-serial adders would be especially useful in that they would enable the development of highly parallel and systolic processors for implementing fast Fourier, cosine, Hartley, and wavelet transforms. The proposed circuit would complement the QCA-based circuits described in "Implementing Permutation Matrices by Use of Quantum Dots" (NPO-20801), NASA Tech Briefs, Vol. 25, No. 10 (October 2001), page 42 and "Compact Interconnection Networks Based on Quantum Dots" (NPO-20855), which appears elsewhere in this issue. Those articles described the limitations of very-large-scale-integrated (VLSI) circuitry and the major potential advantage afforded by QCA. To recapitulate: In a VLSI circuit, signal paths that are required not to interact with each other must not cross in the same plane. In contrast, for reasons too complex to describe in the limited space available for this article, suitably designed and operated QCA-based signal paths that are required not to interact with each other can nevertheless be allowed to cross each other in the same plane without adverse effect. In principle, this characteristic could be exploited to design compact, coplanar, simple (relative to VLSI) QCA-based networks to implement complex, advanced interconnection schemes. To enable a meaningful description of the proposed bit-serial adder, it is necessary to further recapitulate the description of a quantum-dot cellular automation from the first-mentioned prior article: A quantum-dot cellular automaton contains four quantum dots positioned at the corners of a square cell. The cell contains two extra mobile electrons that can tunnel (in the quantum-mechanical sense) between neighboring dots within the cell. The Coulomb repulsion between the two electrons tends to make them occupy antipodal dots in the cell. For an isolated cell, there are two energetically equivalent arrangements (denoted polarization states) of the extra electrons. The cell polarization is used to encode binary information. Because the polarization of a nonisolated cell depends on Coulomb-repulsion interactions with neighboring cells, universal logic gates and binary wires could be constructed, in principle, by arraying QCA of suitable design in suitable patterns. Again, for reasons too complex to describe here, in order to ensure accuracy and timeliness of the output of a QCA array, it is necessary to resort to an adiabatic switching scheme in which the QCA array is divided into subarrays, each controlled by a different phase of a multiphase clock signal. In this scheme, each subarray is given time to perform its computation, then its state is frozen by raising its inter-dot potential barriers and its output is fed as the input to the successor subarray. The successor subarray is kept in an unpolarized state so it does not influence the calculation of preceding subarray. Such a clocking scheme is consistent with pipeline computation in the sense that each different subarray can perform a different part of an overall computation. In other words, QCA arrays are inherently suitable for pipeline and, moreover, systolic computations. This sequential or pipeline aspect of QCA would be utilized in the proposed bit-serial adders.

Fijany, Amir↗
NASA NTRS1982

Some characteristics of polymers in composite materials and as electrical conductors

The characteristics of carbon fibers (CF) made from polyacrylonitrile (PAN) materials are discussed, together with research on conducting polymers. CF materials have better mechanical properties, chemical inertness, and higher stiffness than metallic materials but are subject to environmental instability, flammability, and delamination fatigue. Polymerization procedures for the monopolymer PAN are described, noting the use of SEM and X-ray diffraction techniques for studying the fiber structure. High modulus and strength of CF are caused by covalent sp(2) bonds in hexagonal carbon rings, which are stronger than the same links in diamonds. Details of the molecular chain structures and macroformations, stress-strain as a function of temperature, and thermosetting and glass transition temperatures of polymers are provided. Computational quantum chemistry techniques are being applied to studying electrical conductance in polymers, mainly to discover ways to stabilize the materials. Doped CH(x) has exhibited photovoltaic properties and other polymers have become superconductors at cryogenic temperatures.

Hansen, C. F.↗
NASA NTRS1989

Computational solution of chemistry problems

AB initio quantum chemical techniques have been used to investigate weakly bound complexes of H2O and SO2. An energy gradient program was used to locate stable structures for the H2O, SO2 complexes, and SCF calculations were carried out to determine the binding energies of complexes with multiple water molecules. A 4-31G basis set was used for most potential energy searches. More accurate basis sets including a generally contracted basis set with d orbitals on the sulfur were used for geometry and binding energy verification. For single water complexes, five different stable geometries were located with binding energies between 4 and 11 Kcal mol(-1), suggesting a binding shell for H2O around SO2 and a mechanism for the formation of an SO2-containing water droplet. Calculations on one of the complexes utilizing a larger double zeta basis and d functions on the sulfur atom lead to adjusted binding energies in the range 3 to 8 Kcal mol(-1). Very little charge transfer between SO2 and H2O was present. Addition of more than one H2O was found to be energetically favorable although the addition of the fourth water in certain geometries did not increase the stability of the complex. An alternative mechanism for the tropospheric gas phase production of acid rain is suggested.

Ake, Robert L.↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
NASA NTRS2007

NASA Tech Briefs, September 2007

Topics covered include; Rapid Fabrication of Carbide Matrix/Carbon Fiber Composites; Coating Thermoelectric Devices To Suppress Sublimation; Ultrahigh-Temperature Ceramics; Improved C/SiC Ceramic Composites Made Using PIP; Coating Carbon Fibers With Platinum; Two-Band, Low-Loss Microwave Window; MCM Polarimetric Radiometers for Planar Arrays; Aperture-Coupled Thin-Membrane L-Band Antenna; WGM-Based Photonic Local Oscillators and Modulators; Focal-Plane Arrays of Quantum-Dot Infrared Photodetectors; Laser Range and Bearing Finder With No Moving Parts; Microrectenna: A Terahertz Antenna and Rectifier on a Chip; Miniature L-Band Radar Transceiver; Robotic Vision-Based Localization in an Urban Environment; Programs for Testing an SSME-Monitoring System; Cathodoluminescent Source of Intense White Light; Displaying and Analyzing Antenna Radiation Patterns; Payload Operations Support Team Tools; Space-Shuttle Emulator Software; Soft Real-Time PID Control on a VME Computer; Analyzing Radio-Frequency Coverage for the ISS; Nanorod-Based Fast-Response Pressure-Sensitive Paints; Capacitors Would Help Protect Against Hypervelocity Impacts; Diaphragm Pump With Resonant Piezoelectric Drive; Improved Quick-Release Pin Mechanism; Designing Rolling-Element Bearings; Reverse-Tangent Injection in a Centrifugal Compressor; Inertial Measurements for Aero-assisted Navigation (IMAN); Analysis of Complex Valve and Feed Systems; Improved Path Planning Onboard the Mars Exploration Rovers; Robust, Flexible Motion Control for the Mars Explorer Rovers; Solar Sail Spaceflight Simulation; Fluorine-Based DRIE of Fused Silica; Mechanical Alloying for Making Thermoelectric Compounds; Process for High-Rate Fabrication of Alumina Nanotemplates; Electroform/Plasma-Spray Laminates for X-Ray Optics; An Automated Flying-Insect Detection System; Calligraphic Poling of Ferroelectric Material; Blackbody Cavity for Calibrations at 200 to 273 K; KML Super Overlay to WMS Translator; High-Performance Tiled WMS and KML Web Server; Modeling of Radiative Transfer in Protostellar Disks; Composite Pulse Tube; Photometric Calibration of Consumer Video Cameras; Criterion for Identifying Vortices in High- Pressure Flows; Amplified Thermionic Cooling Using Arrays of Nanowires; Delamination-Indicating Thermal Barrier Coatings; Preventing Raman Lasing in High-Q WGM Resonators; Procedures for Tuning a Multiresonator Photonic Filter; Robust Mapping of Incoherent Fiber-Optic Bundles; Extended-Range Ultrarefractive 1D Photonic Crystal Prisms; Rapid Analysis of Mass Distribution of Radiation Shielding; Modeling Magnetic Properties in EZTB; Deep Space Network Antenna Logic Controller; Modeling Carbon and Hydrocarbon Molecular Structures in EZTB; BigView Image Viewing on Tiled Displays; and Imaging Sensor Flight and Test Equipment Software.

Source record↗
NASA NTRS1982

Ab initio calculation of infrared intensities for hydrogen peroxide

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Rogers, J. D.↗
NASA NTRS2003

Alloy Design Data Generated for B2-Ordered Compounds

Developing alloys based on ordered compounds is significantly more complicated than developing designs based on disordered materials. In ordered compounds, the major constituent elements reside on particular sublattices. Therefore, the addition of a ternary element to a binary-ordered compound is complicated by the manner in which the ternary addition is made (at the expense of which binary component). When ternary additions are substituted for the wrong constituent, the physical and mechanical properties usually degrade. In some cases the resulting degradation in properties can be quite severe. For example, adding alloying additions to NiAl in the wrong combination (i.e., alloying additions that prefer the Al sublattice but are added at the expense of Ni) will severely embrittle the alloy to the point that it can literally fall apart during processing on cooling from the molten state. Consequently, alloying additions that strongly prefer one sublattice over another should always be added at the expense of that component during alloy development. Elements that have a very weak preference for a sublattice can usually be safely added at the expense of either element and will accommodate any deviation from stoichiometry by filling in for the deficient component. Unfortunately, this type of information is not known beforehand for most ordered systems. Therefore, a computational survey study, using a recently developed quantum approximate method, was undertaken at the NASA Glenn Research Center to determine the preferred site occupancy of ternary alloying additions to 12 different B2-ordered compounds including NiAl, FeAl, CoAl, CoFe, CoHf, CoTi, FeTi, RuAl, RuSi, RuHf, RuTi, and RuZr. Some of these compounds are potential high temperature structural alloys; others are used in thin-film magnetic and other electronic applications. The results are summarized. The italicized elements represent the previous sum total alloying information known and verify the computational method used to establish the table. Details of the computational procedures used to determine the preferred site occupancy can be found in reference 2. As further substantiation of the validity of the technique, and its extension to even more complicated systems, it was applied to two simultaneous alloying additions in an ordered alloy.

Noebe, Ronald D.↗
NASA NTRS2013

Association Mechanisms of Unsaturated C2 Hydrocarbons with Their Cations: Acetylene and Ethylene

The ion-molecule association mechanism of acetylene and ethylene with their cations is investigated by ab initio quantum chemical methods to understand the structures, association energies, and the vibrational and electronic spectra of the products. Stable puckered cyclic isomers are found as the result of first forming less stable linear and bridge isomers. The puckered cyclic complexes are calculated to be strongly bound, by 87, 35 and 56 kcal/mol for acetylene-acetylene cation, ethylene-ethylene cation and acetylene-ethylene cation, respectively. These stable complexes may be intermediates that participate in further association reactions. There are no association barriers, and no significant inter-conversion barriers, so the initial linear and bridge encounter complexes are unlikely to be observable. However, the energy gap between the bridged and cyclic puckered isomers greatly differs from complex to complex: it is 44 kcal/mol in C4H4 +, but only 6 kcal/mol in C4H8 +. The accurate CCSD(T) calculations summarized above are also compared against less computationally expensive MP2 and density functional theory (DFT) calculations for structures, relative energies, and vibrational spectra. Calculated vibrational spectra are compared against available experiments for cyclobutadiene cation. Electronic spectra are also calculated using time-dependent DFT.

ethylene↗
NASA NTRS2011

Volumetric 3D Display System with Static Screen

Current display technology has relied on flat, 2D screens that cannot truly convey the third dimension of visual information: depth. In contrast to conventional visualization that is primarily based on 2D flat screens, the volumetric 3D display possesses a true 3D display volume, and places physically each 3D voxel in displayed 3D images at the true 3D (x,y,z) spatial position. Each voxel, analogous to a pixel in a 2D image, emits light from that position to form a real 3D image in the eyes of the viewers. Such true volumetric 3D display technology provides both physiological (accommodation, convergence, binocular disparity, and motion parallax) and psychological (image size, linear perspective, shading, brightness, etc.) depth cues to human visual systems to help in the perception of 3D objects. In a volumetric 3D display, viewers can watch the displayed 3D images from a completely 360 view without using any special eyewear. The volumetric 3D display techniques may lead to a quantum leap in information display technology and can dramatically change the ways humans interact with computers, which can lead to significant improvements in the efficiency of learning and knowledge management processes. Within a block of glass, a large amount of tiny dots of voxels are created by using a recently available machining technique called laser subsurface engraving (LSE). The LSE is able to produce tiny physical crack points (as small as 0.05 mm in diameter) at any (x,y,z) location within the cube of transparent material. The crack dots, when illuminated by a light source, scatter the light around and form visible voxels within the 3D volume. The locations of these tiny voxels are strategically determined such that each can be illuminated by a light ray from a high-resolution digital mirror device (DMD) light engine. The distribution of these voxels occupies the full display volume within the static 3D glass screen. This design eliminates any moving screen seen in previous approaches, so there is no image jitter, and has an inherent parallel mechanism for 3D voxel addressing. High spatial resolution is possible with a full color display being easy to implement. The system is low-cost and low-maintenance.

Geng, Jason↗
NASA NTRS2001

Carbon Nanotubes in Water: MD Simulations of Internal and External Flow, Self Organization

We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.

Jaffe, Richard L.↗
NASA NTRS2007

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene

Addition-elimination reactions of S atom in its P-3 ground state with acetylene (C2H2) and ethylene (C2H4) were characterized with both molecular orbital and density functional theory calculations employing correlation consistent basis sets in order to assess the likelihood either reaction might play a general role in astrochemistry or a specific role in the formation of S2 (X (sup 3 SIGMA (sub g) (sup -)) via a mechanism proposed by Saxena and Misra (Mon. Not. R. Astron. Soc. 1995, 272, 89). The acetylene and ethylene reactions proceed through C2H2S ((sup 3)A")) and C2H4S ((sup 3)A")) intermediates, respectively, to yield HCCS ((sup 2)II)) and C2H3S ((sup 2)A')). Substantial barriers were found in the exit channels for every combination of method and basis set considered in this work, which effectively precludes hydrogen elimination pathways for both S + C2H2 and S + C2H4 in the ultracold interstellar medium where only very modest barriers can be surmounted and processes without barriers tend to predominate. However, if one or both intermediates is formed and stabilized efficiently under cometary or dense interstellar cloud conditions, they could serve as temporary reservoirs for S atom and participate in reactions such as S + C2H2S (right arrow) S2 = C2H2 or S + C2H4S (right arrow) S2 + C2H4. For formation and stabilization to be efficient, the reaction must possess a barrier height small enough to be surmountable at low temperatures yet large enough to prevent redissociation to reactants. Barrier heights computed with B3LYP and large basis sets are very low, but more rigorous QCISD(T) and RCCSD(T) results indicate that the barrier heights are closer to 3-4 kcal/mol. The calculations therefore indicate that S + C2H2 or S + C2H4 could contribute to the formation of S2 in comets and may serve as a means to gauge coma temperature. The energetics of the ethylene reaction are more favorable.

Woon, David E.↗
NASA NTRS2001

2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

Svizhenko, Alexei↗
NASA NTRS1992

Embedding impedance approximations in the analysis of SIS mixers

Future millimeter-wave radio astronomy instruments will use arrays of many SIS receivers, either as focal plane arrays on individual radio telescopes, or as individual receivers on the many antennas of radio interferometers. Such applications will require broadband integrated mixers without mechanical tuners. To produce such mixers, it will be necessary to improve present mixer design techniques, most of which use the three-frequency approximation to Tucker's quantum mixer theory. This paper examines the adequacy of three approximations to Tucker's theory: (1) the usual three-frequency approximation which assumes a sinusoidal LO voltage at the junction, and a short-circuit at all frequencies above the upper sideband; (2) a five-frequency approximation which allows two LO voltage harmonics and five small-signal sidebands; and (3) a quasi five-frequency approximation in which five small-signal sidebands are allowed, but the LO voltage is assumed sinusoidal. These are compared with a full harmonic-Newton solution of Tucker's equations, including eight LO harmonics and their corresponding sidebands, for realistic SIS mixer circuits. It is shown that the accuracy of the three approximations depends strongly on the value of omega R(sub N)C for the SIS junctions used. For large omega R(sub N)C, all three approximations approach the eight-harmonic solution. For omega R(sub N)C values in the range 0.5 to 10, the range of most practical interest, the quasi five-frequency approximation is a considerable improvement over the three-frequency approximation, and should be suitable for much design work. For the realistic SIS mixers considered here, the five-frequency approximation gives results very close to those of the eight-harmonic solution. Use of these approximations, where appropriate, considerably reduces the computational effort needed to analyze an SIS mixer, and allows the design and optimization of mixers using a personal computer.

Kerr, A. R.↗
NASA NTRS1997

Computer-aided design of a proton pump

The use of transmembrane proton gradients in energy transduction is an almost universal feature of life on earth. These proton gradients are established and maintained by specialized assemblies of proteins which actively pump protons across membranes. One broad class of proton pumps uses captured light energy to drive the proton pumping. Our goal is to elucidate the minimum structural requirements of a light-driven proton-pump. There are two basic components to a simple light-driven proton pump: a source of photo-generated protons and a "gate-keeper" which prevents these protons from reattaching themselves to their source. A wide variety of molecules in the membrane, even as simple as polycyclic aromatic hydrocarbons, are capable of releasing protons when illuminated. Our work is therefore focused on the design of the "gate-keeper." Our initial model involves a pair of proton acceptors, coupled to each other by a transient water bridge, and supported in the membrane by a small bundle of peptide helices. Upon illumination, the proton source transfers its proton to the:- first acceptor of the gate-keeper. While the reverse reaction is highly probable, all that is needed to ensure irreversibility is a nonvanishing probability that the proton will be transferred to the second acceptor across a transient water bridge. Back transfer of the proton to the first acceptor, and thence to the proton source, is impeded by the free energy required to move the proton uphill towards the. proton source and by the disruption of the transient water bridge. As a prototypical water-bridged proton transfer system, we are studying the transfer of a proton across a water bridge from a formic acid to a formate anion. With a pK(sub alpha), of 3.7. formic acid is a good model for the acidic amino acids glutamate and aspartate which are good candidates for gate-keeper proton acceptors. Simulations of proton transfer reactions in a membrane are complicated by the quantum mechanical nature of the process breaking and forming chemical bonds.

New, Michael H.↗
NASA NTRS2009

Development of a GCR Event-based Risk Model

A goal at NASA is to develop event-based systems biology models of space radiation risks that will replace the current dose-based empirical models. Complex and varied biochemical signaling processes transmit the initial DNA and oxidative damage from space radiation into cellular and tissue responses. Mis-repaired damage or aberrant signals can lead to genomic instability, persistent oxidative stress or inflammation, which are causative of cancer and CNS risks. Protective signaling through adaptive responses or cell repopulation is also possible. We are developing a computational simulation approach to galactic cosmic ray (GCR) effects that is based on biological events rather than average quantities such as dose, fluence, or dose equivalent. The goal of the GCR Event-based Risk Model (GERMcode) is to provide a simulation tool to describe and integrate physical and biological events into stochastic models of space radiation risks. We used the quantum multiple scattering model of heavy ion fragmentation (QMSFRG) and well known energy loss processes to develop a stochastic Monte-Carlo based model of GCR transport in spacecraft shielding and tissue. We validated the accuracy of the model by comparing to physical data from the NASA Space Radiation Laboratory (NSRL). Our simulation approach allows us to time-tag each GCR proton or heavy ion interaction in tissue including correlated secondary ions often of high multiplicity. Conventional space radiation risk assessment employs average quantities, and assumes linearity and additivity of responses over the complete range of GCR charge and energies. To investigate possible deviations from these assumptions, we studied several biological response pathway models of varying induction and relaxation times including the ATM, TGF -Smad, and WNT signaling pathways. We then considered small volumes of interacting cells and the time-dependent biophysical events that the GCR would produce within these tissue volumes to estimate how GCR event rates mapped to biological signaling induction and relaxation times. We considered several hypotheses related to signaling and cancer risk, and then performed simulations for conditions where aberrant or adaptive signaling would occur on long-duration space mission. Our results do not support the conventional assumptions of dose, linearity and additivity. A discussion on how event-based systems biology models, which focus on biological signaling as the mechanism to propagate damage or adaptation, can be further developed for cancer and CNS space radiation risk projections is given.

Cucinotta, Francis A.↗