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DOE OSTI2020

A Physical Model for Understanding the Activation of MoS 2 Basal-plane Sulfur Atoms for the Hydrogen Evolution Reaction

All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS 2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS 2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Exploring Ecological, Morphological, and Environmental Controls on Coastal Foredune Evolution at Annual Scales Using a Process-Based Model

Coastal communities commonly rely upon foredunes as the first line of defense against sea-level rise and storms, thus requiring management guidance to optimize their protective services. Here, we use the AeoLiS model to simulate wind-driven accretion and wave-driven erosion patterns on foredunes with different morphologies and ecological properties under modern-day conditions. Additional sets of model runs mimic potential future climate changes to inform how both morphological and ecological properties may have differing contributions to net dune changes under evolving environmental forcing. This exploratory study, applied to represent the morphological, environmental, and ecological conditions of the northern Outer Banks, North Carolina, USA, finds that dunes experiencing minimal wave collision have similar net volumetric growth rates regardless of beach morphology, though the location and density of vegetation influence sediment deposition patterns across the dune profile. The model indicates that high-density, uniform planting strategies trap sediment close to the dune toe, whereas low-density plantings may allow for accretion across a broader extent of the dune face. The initial beach and dune shape generally plays a larger role in annual-scale dune evolution than vegetation cover. For steeper beach slopes and/or low dune toe elevations, the model generally predicts wave-driven dune erosion at the annual scale.

Environmental Sciences & Ecology↗

NASA NTRS1975

Installation and airspeed effects on jet shock-associated noise

Experimental acoustic data are presented to illustrate, at model scale, the effect of varying the nozzle-wing installation on shock-associated noise, statically and with airspeed. The variation in installations included nozzle only, nozzle under-the-wing (with and without flaps deflected), and nozzle over-the-wing (unattached flow). The nozzles used were a conical and a 6-tube mixer nozzle with a cold-flow nozzle pressure ratio of 2.1. A 33-cm diameter free jet was used to simulate airspeed. With the nozzle only, shock wave noise dominated the spectra in the forward quadrant, while jet mixing noise dominated in the rearward quadrant. Similar trends were observed when a wing (flaps retracted) was included. Shock noise was attenuated with an over-the-wing configuration and increased with an under-the-wing configuration (due to reflection from the wing surface). With increasing flap deflection (under-the-wing configuration), the jet-flap interaction noise exceeded the shock noise and became dominant in both quadrants. The free jet results showed that airspeed had no effect on shock noise. The free jet noise data were corrected for convective amplification to approximate flight and comparisons between the various configurations are made.

Vonglahn, U.↗

NASA NTRS1982

An efficient full potential implicit method based on characteristics for analysis of supersonic flows

A nonlinear aerodynamic prediction technique based on the full potential equation in conservation form has been developed for the treatment of supersonic flows. The method uses the theory of characteristic signal propagation to accurately simulate the flow structure, which includes shock waves and mixed elliptic-hyperbolic crossflow. An implicit approximate factorization scheme is employed to solve the finite-differenced equation. The necessary body-fitted grid system in every marching plane is generated numerically, using an elliptic grid solver. Results are shown for conical and nonconical wing-body combinations and compared with experimental data and Euler calculations. The method demonstrates an enormous savings in execution time and memory requirements over Euler methods.

Shankar, V.↗

NASA NTRS1983

Aircraft lightning-induced voltage test technique developments

High voltage safety, fuels safety, simulation, and response/measurement techniques are discussed. Travelling wave transit times, return circuit conductor configurations, LC ladder network generators, and repetitive pulse techniques are also discussed. Differential conductive coaxial cable, analog fiber optic link, repetitive pulse sampled data instrumentation system, flash A/D optic link system, and an FM telemetry system are considered.

Crouch, K. E.↗

NASA NTRS1984

Stationary and non-stationary nonlinear optical spectroscopy on surface polaritons

A phenomenological theory is given for non-stationary electromagnetic surface waves propagating along the boundary plane between two homogeneous isotropic media. The description of nonlinear optical effects using shortened wave equations is demonstrated for spontaneous and simulated Raman scattering processes on surface polaritons.

Ponath, H. E.↗

NASA NTRS1984

21 Layer troposphere-stratosphere climate model

The global climate model is extended through the stratosphere by increasing the vertical resolution and raising the rigid model top to the 0.01 mb (75 km) level. The inclusion of a realistic stratosphere is necessary for the investigation of the climate effects of stratospheric perturbations, such as changes of ozone, aerosols or solar ultraviolet irradiance, as well as for studying the effect on the stratosphere of tropospheric climate changes. The observed temperature and wind patterns throughout the troposphere and stratosphere are simulated. In addition to the excess planetary wave amplitude in the upper stratosphere, other model deficiences include the Northern Hemisphere lower stratospheric temperatures being 5 to 10 C too cold in winter at high latitudes and the temperature at 50 to 60 km altitude near the equator are too cold. Methods of correcting these deficiencies are discussed.

Rind, D.↗

NASA NTRS1985

Space plasma simulations; Proceedings of the Second International School for Space Simulations, Kapaa, HI, February 4-15, 1985. Parts 1 & 2

Space plasma simulations, observations, and theories are discussed. Papers are presented on the capabilities of various types of simulation codes and simulation models. Consideration is given to plasma waves in the earth's magnetotail, outer planet magnetosphere, geospace, and the auroral and polar cap regions. Topics discussed include space plasma turbulent dissipation, the kinetics of plasma waves, wave-particle interactions, whistler mode propagation, global energy regulation, and auroral arc formation.

Ashour-Abdalla, M.↗

NASA NTRS1987

Technology for satellite power conversion

The work is this reporting period was concentrated on electronically calibrating the bolometer detectors. The calibration is necessary for two reasons: first, the power delivered to the rectifying circuit must be known in order to choose a diode with the appropriate barrier height, and second, the power captured by the antenna must be measured if the efficiency of the rectenna is to be divided into antenna efficiency and rectification efficiency. The millimeter wave region operation of the bolometers was simulated with a VHF (10 to 90 MHz) test signal. These detectors are accurate to within roughly 10%. The typical responsivity of the bolometers is 10 volts/watt and the NEP at 20 Hz is 5 times 10 to the minus 9th power W(Hz)-1/2.

Gouker, M. A.↗

NASA NTRS1988

Simulation of ion-cyclotron-like modes in a magnetoplasma with transverse inhomogeneous electric field

The new kinetic ion-cyclotronlike (IC-like) instability driven by a localized electric field perpendicular to the ambient magnetic field is investigated using particle simulation. The existence of the new mode is demonstrated and the mode is distinguished from the well-known Kelvin-Helmholtz branch and the kinetic modification of this branch. The issue of the initial loading of particles in phase space in the simulation is clarified. The simulation results show that the growing ion waves are associated with the small vortices in the linear state, which evolve into a nonlinear stage dominated by large vortices with lower frequencies.

Nishikawa, K.-I.↗

NASA NTRS1989

Recent advances in engineering science; Proceedings of the A. Cemal Eringen Symposium, University of California, Berkeley, June 20-22, 1988

Various papers on recent advances in engineering science are presented. Some individual topics addressed include: advances in adaptive methods in computational fluid mechanics, mixtures of two medicomorphic materials, computer tests of rubber elasticity, shear bands in isotropic micropolar elastic materials, nonlinear surface wave and resonator effects in magnetostrictive crystals, simulation of electrically enhanced fibrous filtration, plasticity theory of granular materials, dynamics of viscoelastic media with internal oscillators, postcritical behavior of a cantilever bar, boundary value problems in nonlocal elasticity, stability of flexible structures with random parameters, electromagnetic tornadoes in earth's ionosphere and magnetosphere, helicity fluctuations and the energy cascade in turbulence, mechanics of interfacial zones in bonded materials, propagation of a normal shock in a varying area duct, analytical mechanics of fracture and fatigue.

Koh, Severino L.↗

NASA NTRS1992

Electromagnetic ion/ion cyclotron instability - Theory and simulations

Linear theory and 1D and 2D hybrid simulations are employed to study electromagnetic ion/ion cyclotron (EMIIC) instability driven by the relative streaming of two field-aligned ion beams. The characteristics of the instability are studied as a function of beam density, propagation angle, electron-ion temperature ratios, and ion beta. When the propagation angle is near 90 deg the EMIIC instability has the characteristics of an electrostatic instability, while at smaller angles electromagnetic effects play a significant role as does strong beam coupling. The 2D simulations point to a narrowing of the wave spectrum and accompanying coherent effects during the linear growth stage of development. The EMIIC instability is an important effect where ion beta is low such as in the plasma-sheet boundary layer and upstream of slow shocks in the magnetotail.

Winske, D.↗

NASA NTRS1993

Temperature dependence of rotational relaxation in shock waves of nitrogen

Computations are carried out for one-dimensional shock waves of diatomic nitrogen, using the direct simulation Monte Carlo method. It was found that the reciprocal shock thickness varies with the upstream temperature condition. This variation was also observed in the experimental data and was simulated numerically by using the temperature-dependent expression for the rotational collision number.

Boyd, I. D.↗

NASA NTRS1993

Coronal heating by the resonant absorption of Alfven waves - Importance of the global mode and scaling laws

Numerical simulations of the MHD equations for a fully compressible, low-beta, resistive plasma are used to study the resonance absorption process for the heating of coronal active region loops. Comparisons with more approximate analytic models show that the major predictions of the analytic theories are, to a large extent, confirmed by the numerical computations. The simulations demonstrate that the dissipation occurs primarily in a thin resonance layer. Some of the analytically predicted features verified by the simulations are (a) the position of the resonance layer within the initial inhomogeneity; (b) the importance of the global mode for a large range of loop densities; (c) the dependence of the resonance layer thickness and the steady-state heating rate on the dissipation coefficient; and (d) the time required for the resonance layer to form. In contrast with some previous analytic and simulation results, the time for the loop to reach a steady state is found to be the phase-mixing time rather than a dissipation time. This disagreement is shown to result from neglect of the existence of the global mode in some of the earlier analyses. The resonant absorption process is also shown to behave similar to a classical driven harmonic oscillator.

Steinolfson, Richard S.↗

NASA NTRS1993

Detection of traveling ionospheric disturbances induced by atmospheric gravity waves using the global positioning system

Natural and man-made events like earthquakes and nuclear explosions launch atmospheric gravity waves (AGW) into the atmosphere. Since the particle density decreases exponentially with height, the gravity waves increase exponentially in amplitude as they propagate toward the upper atmosphere and ionosphere. As atmospheric gravity waves approach the ionospheric heights, the neutral particles carried by gravity waves collide with electrons and ions, setting these particles in motion. This motion of charged particles manifests itself by wave-like fluctuations and disturbances that are known as traveling ionospheric disturbances (TID). The perturbation in the total electron content due to TID's is derived analytically from first principles. Using the tilted dipole magnetic field approximation and a Chapman layer distribution for the electron density, the variations of the total electron content versus the line-of-sight direction are numerically analyzed. The temporal variation associated with the total electron content measurements due to AGW's can be used as a means of detecting characteristics of the gravity waves. As an example, detection of tsunami generated earthquakes from their associated atmospheric gravity waves using the Global Positioning System is simulated.

Bassiri, Sassan↗

NASA NTRS1993

Tetravalent chromium (Cr(4+)) as laser-active ion for tunable solid-state lasers

Major accomplishments under NASA grant NAG-1-1346 are summarized. (1) numerical modeling of the four mirror astigmatically compensated, Z-fold cavity was performed and several design parameters to be used for the construction of a femtosecond forsterite laser were revealed by simulation. (2) femtosecond pulses from a continuous wave mode-locked chromium doped forsterite laser were generated. The forsterite laser was actively mode-locked using an acousto-optic modulator operating at 78 MHz with two Brewster high dispersion glass prisms for intra-cavity chirp compensation. Transform-limited sub-100-fs pulses were routinely generated in the TEM(sub 00) mode with 85 mW of continuous power tunable over 1230-1280 nm. The shortest pulses of 60-fs pulsewidth were measured. (3) Self-mode-locked operation of the Cr:forsterite laser was achieved. Synchronous pumping was used to mode lock the forsterite laser resulting in picosecond pulses, which in turn provided the starting mechanism for self-mode-locking. The pulses generated had an FWHM of 105 fs and were tunable between 1230-1270 nm. (4) Numerical calculations indicated that the pair of SF 14 prisms used in the cavity compensated for quadratic phase but introduced a large cubic phase term. Further calculations of other optical glasses indicated that a pair of SFN 64 prisms can introduce the same amount of quadratic phase as SF 14 prisms but introduce a smaller cubic phase. When the SF 14 prisms were replaced by SFN 64 prisms the pulsewidth was reduced to 50 fs. Great improvement was observed in the stability of the self mode-locked forsterite laser and in the ease of achieving mode locking. Using the same experimental arrangement and a new forsterite crystal with improved FOM the pulse width was reduced to 36 fs.

Seas, A.↗

NASA NTRS1994

Application of the space-time conservation element and solution element method to shock-tube problem

An Euler solver based on the method of space-time conservation element and solution element is in this paper to simulate shock-tube flows involving shock waves, contact discontinuities, expansion waves and their intersections. Seven test problems are considered to examine the capability of this method. The numerical results, when compared with exact solutions and/or numerical solutions by other methods, indicate that the present method can accurately resolve strong shock and contact discontinuities without using any ad hoc techniques which are used only at the neighborhood of a discontinuity.

Wang, Xiao-Yen↗

NASA NTRS1994

A thermosphere-ionosphere-mesosphere-electrodynamic general circulation model (time-GCM): Equinox solar cycle minimum simulations (30-500 km)

A new simulation model of the mesosphere, thermosphere, and ionosphere with coupled electrodynamics has been developed and used to calculate the global circulation, temperature and compositional structure between 30-500 km for equinox, solar cycle minimum, geomagnetic quiet conditions. The model incorporates all of the features of the National Center for Atmospheric Research (NCAR) thermosphere-ionosphere- electrodynamics general circulation model (TIE-GCM) but the lower boundary has been extended downward from 97 to 30 km (10 mb) and it includes the physical and chemical processes appropriate for the mesosphere and upper stratosphere. The first simulation used Rayleigh friction to represent gravity wave drag in the middle atmosphere and although it was able to close the mesospheric jets it severely damped the diurnal tide. Reduced Rayleigh friction allowed the tide to penetrate to thermospheric heights but did not close the jets. A gravity wave parameterization developed by Fritts and Lu (1993) allows both features to exist simultaneously with the structure of tides and mean flow dependent upon the strength of the gravity wave source. The model calculates a changing dynamic structure with the mean flow and diurnal tide dominant in the mesosphere, the in-situ generated semi-diurnal tide dominating the lower thermosphere and an in-situ generated diurnal tide in the upper thermosphere. The results also show considerable interaction between dynamics and composition, especially atomic oxygen between 85 and 120 km.

Roble, R. G.↗