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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

Method for confining the magnetic field of the cross-tail current inside the magnetopause

A method is presented for analytically representing the magnetic field due to the cross-tail current and its closure on the magnetopause. It is an extension of a method used by Tsyganenko (1989b) to confine the dipole field inside an ellipsoidal magnetopause using a scalar potential. Given a model of the cross-tail current, the implied net magnetic field is obtained by adding to the cross-tail current field a potential field B = - del gamma, which makes all field lines divide into two disjoint groups, separated by the magnetopause (i.e., the combined field is made to have zero normal component with the magnetopause). The magnetopause is assumed to be an ellipsoid of revolution (a prolate spheroid) as an approximation to observations (Sibeck et al., 1991). This assumption permits the potential gamma to be expressed in spheroidal coordinates, expanded in spheroidal harmonics and its terms evaluated by performing inversion integrals. Finally, the field outside the magnetopause is replaced by zero, resulting in a consistent current closure along the magnetopause. This procedure can also be used to confine the modeled field of any other interior magnetic source, though the model current must always flow in closed circuits. The method is demonstrated on the T87 cross-tail current, examples illustrate the effect of changing the size and shape of the prescribed magnetopause and a comparison is made to an independent numerical scheme based on the Biot-Savart equation.

Sotirelis, T.↗
NASA NTRS2002

Modeling of Gate Bias Modulation in Carbon Nanotube Field-Effect-Transistor

The threshold voltages of a carbon-nanotube (CNT) field-effect transistor (FET) are studied. The CNT channel is so thin that there is no voltage drop perpendicular to the gate electrode plane, and this makes the device characteristics quite unique. The relation between the voltage and the electrochemical potentials, and the mass action law for electrons and holes are examined in the context of CNTs, and inversion and accumulation threshold voltages (V(sub Ti), and V(sub Ta)) are derived. V(sub Ti) of the CNTFETs has a much stronger doping dependence than that of the metal-oxide- semiconductor FETs, while V(sub Ta) of both devices depends weakly on doping with the same functional form.

Toshishige, Yamada↗
NASA NTRS2019

Multiwavelength Study of Equatorial Coronal-Hole Jets

Jets (transient/collimated plasma ejections) occur frequently throughout the solar corona and contribute mass/energy to the corona and solar wind. By combining numerical simulations and high-resolution observations, we have made substantial progress recently on determining the energy buildup and release processes in these jets. Here we describe a study of 27 equatorial coronal-hole jets using Solar Dynamics Observatory/Atmospheric Imaging Assembly and Helioseismic and Magnetic Imager observations on 2013 June 27–28 and 2014 January 8–10. Out of 27 jets, 18 (67%) are associated with mini-filament ejections; the other nine (33%) do not show mini-filament eruptions but do exhibit mini-flare arcades and other eruptive signatures. This indicates that every jet in our sample involved a filament-channel eruption. From the complete set of events, six jets (22%) are apparently associated with tiny flux-cancellation events at the polarity inversion line, and two jets (7%) are associated with sympathetic eruptions of filaments from neighboring bright points. Potential-field extrapolations of the source-region photospheric magnetic fields reveal that all jets originated in the fan-spine topology of an embedded bipole associated with an extreme ultraviolet coronal bright point. Hence, all our jets are in agreement with the breakout model of solar eruptions. We present selected examples and discuss the implications for the jet energy buildup and initiation mechanisms.

Sun Activity↗
NASA NTRS2021

Spectral Fidelity of Earth's Terrestrial and Aquatic Ecosystems

The Surface Biology and Geology (SBG) investigation will create global maps of spectral surface reflectance and emissivity at a cadence of 16 days or better, with coverage to address global questions about Earth's geology, cryosphere and ecosystems. The revolutionary potential poses a commensurate challenge: creating contiguous maps free from regional biases induced by atmosphere, observation geometry, or inversion error. This will require an accurate calibration with precise knowledge of each channel's spectral response. Here, we quantify the impact of spectral calibration on SBG's aquatic and terrestrial ecosystem objectives. We find that contemporary algorithms for ecosystem trait retrieval demand more accurate spectral calibration than historical missions. Errors due to drift or spatial nonuniformity in the wavelength calibration that have previously been considered acceptable can cause systematic errors larger than the instrument noise and of the same order as the variability SBG aims to measure. Moreover, their impact on atmospheric correction can induce climate-dependent systematic errors that thwart comparisons between ecosystems. These results underscore the importance of spectral response accuracy in SBG mission design.

imaging spectroscopy↗
NASA NTRS2020

Investigation Of Prandtl-Ishlinskii Hysteresis Compensation for Deep Space Optical Communications Pointing Control

This paper studies the simulated performance of the Deep Space Optical Communication (DSOC) laser downlink pointing control system that has a pointing requirement at the sub-microradian scale. To achieve the required pointing precision, the DSOC Flight Laser Transceiver (FLT) point-ahead mirror (PAM) employs piezoelectric actuators, which are widely used in precision applications due to their high motion resolution, rapid response, and high output forces. However, a piezoelectric actuator's performance is often limited by nonlinearities in their response, most significantly hysteresis. To study the effect of hysteresis on our simulated pointing performance, an invertible hysteresis model is developed using the Classical Prantdl-Ishlinskii (CPI) method. The simulation includes models of DSOC hardware and electronic system components based on key parameters (bias, frequency response, noise), with the hysteresis modeled in the PAM piezo actuator dynamics. A Proportional-Integral controller provides feedback with measurements from two potential sources: strain gauge sensors or a photon-counting camera. To compensate for hysteresis behavior, a feedforward inverse CPI hysteresis model is implemented in the control system. Two CPI models are built using different sampling methods (uniform sampling and cosine spacing) and controller performance is compared. For the maximum command range of ±400 μrad at 1 mHz, results show that the feedforward combined with feedback control reduces output tracking error by 50% or 58% (to 0.20 or 0.38 μrad) compared to feedback control alone (from 0.40 or 0.90 μrad), corresponding to the uniform-sampled and cosine-sampled CPI models, respectively.

Marinello, Lindsey A.↗
NASA NTRS2003

Constraints on Variability of Brightness and Surface Magnetism on Time Scales of Decades to Centuries in the Sun and Sun-Like Stars: A Source of Potential Terrestrial Climate Variability

The following summarizes the most important, results of our research: (1) Conciliation of solar and stellar photometric variability; (2) Demonstration of an inverse correlation between the global temperature of the terrestrial lower troposphere, inferred from the NASA Microwave Sounding Unit (MSU)) radiometers, and the total area of the Sun covered by coronal holes from January 1979 to present (up to May 2000); (3) Identification of a possible climate mechanism amplifying the impact of solar ultraviolet irradiance variations; (4) Exploration of natural variability in an ocean-atmosphere climate model; (5) Presentation of a review of the sun's coronal influence on the terrestrial space environment; (6) Quantification of stellar variability as an influence on the analysis of periodic radial velocities that imply the presence of a planetary companion.

Baliunas, Sallie L.↗
DOE OSTI2020

Hydrodynamic electron transport near charge neutrality

We develop the theory of hydrodynamic electron transport in a long-range disorder potential for conductors in which the underlying electron liquid lacks Galilean invariance. For weak disorder, we express the transport coefficients of the system in terms of the intrinsic kinetic coefficients of the electron liquid and the correlation function of the disorder potential. We apply these results to analyze the doping and temperature dependence of transport coefficients of graphene devices. In this work, we show that at charge neutrality, long-range disorder increases the conductivity of the system above the intrinsic value. The enhancement arises from the predominantly vortical hydrodynamic flow caused by local deviations from charge neutrality. Its magnitude is inversely proportional to the shear viscosity of the electron liquid and scales as the square of the disorder correlation radius. This is qualitatively different from the situation away from charge neutrality. In that case, the flow is predominantly potential and produces negative viscous contributions to the conductivity, which are proportional to the sum of shear and bulk viscosities and inversely proportional to the square of disorder correlation radius.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Multichannel deconvolution of vibrational signals: A state-space inverse filtering approach

Deconvolution of noisy measurements, especially when they are multichannel, has always been a challenging problem. The processing techniques developed range from simple Fourier methods to more sophisticated model-based parametric methodologies based on the underlying acoustics of the problem at hand. Methods relying on multichannel mean-squared error processors (Wiener filters) have evolved over long periods from the seminal efforts in seismic processing. However, when more is known about the acoustics, then model-based state-space techniques incorporating the underlying process physics can improve the processing significantly. The problems of interest are the vibrational response of tightly coupled acoustic test objects excited by an out-of-the-ordinary transient, potentially impairing their operational performance. Further, employing a multiple input/multiple output structural model of the test objects under investigation enables the development of an inverse filter by applying subspace identification techniques during initial calibration measurements. Feasibility applications based on a mass transport experiment and test object calibration test demonstrate the ability of the processor to extract the excitations successfully.

42 ENGINEERING↗
NASA NTRS1979

Possible inverse cascade behavior for drift-wave turbulence

The turbulent spectral properties of the dynamical equation of Hasegawa and Mima (1978) governing the evolution of the electrostatic potential in drift-wave turbulence is investigated for two formulations of the problem: (1) as a nondissipative initial value problem, with the potential represented by a truncated Fourier series with large number of terms, and (2) as a dissipative problem with a small viscous dissipation at very short spatial scales, and a long wavelength forcing term at longer wavelengths. It is found that Hasegawa and Mima's prediction for the nondissipative, truncated initial value modal problem is accurate, but substantial differences exist for the forced dissipative case between computer results and analytical predictions based on a wave kinetic equation of Kadomtsev. Much better agreement is found with a simple dual-cascade model based on Kraichnan's generalization of Kolmogorov's cascade arguments.

Fyfe, D.↗
DOE OSTI2020

On the Relationship Between the Marine Cold Air Outbreak M Parameter and Low-Level Cloud Heights in the Midlatitudes

Focusing on conditions of subsidence when low clouds are present, ground-based observations in both the North Atlantic and the Southern Ocean reveal strong relationships between cloud boundary (base and top heights) and different measures of lower tropospheric instability. The difference in potential temperature between the surface and 800 hPa (a metric called M) provides a stronger relationship than measures of inversion strength such as the lower tropospheric stability and estimated inversion strength. This is because (1) inversion strength itself does not correlate well with cloud boundaries, and (2) M contains information that appears important for cloud boundaries. These include the surface forcing through the use of sea surface rather than near-surface air temperature and an upper level close to the real cloud top. These results expand upon previous work on the importance of M as a predictor of cloud morphology. However, important differences are found in low-cloud conditions for the North Atlantic as compared to the Southern Ocean (for a given value of M): stronger inversions, deeper boundary layers, and much larger sea level pressures. Therefore, the relationship between cloud boundaries and M differs between the two regions. A general circulation model provides similar relationships as observed between M and both cloud top height and temperature but tends to place clouds higher and at colder temperatures than observed for a given M. This might cause issues with the representation of precipitation, cloud cover and radiation in the Southern Ocean.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Frequency domain measurements of melt pool recoil force using modal analysis

Recoil pressure is a critical factor affecting the melt pool dynamics during Laser Powder Bed Fusion (LPBF) processes. Recoil pressure depresses the melt pool. When the recoil pressure is low, thermal conduction and capillary forces may be inadequate to provide proper fusion between layers. However, excessive recoil pressure can produce a keyhole inside the melt pool, which is associated with gas porosity. Direct recoil pressure measurements are challenging because it is localized over an area proportionate to the laser spot size producing a force in the mN range. This paper reports a vibrationbased approach to quantify the recoil force exerted on a part in a commercial LPBF machine. The measured recoil force is consistent with estimates from high speed synchrotron imaging of entrained particles, and the results show that the recoil force scales with applied laser power and is inversely related to the laser scan speed. These results facilitate further studies of melt pool dynamics and have the potential to aid process development for new materials.

42 ENGINEERING↗
DOE OSTI2022

Gyrokinetic simulations of momentum flux parasitic to free-energy transfer

Ion Landau damping interacts with a portion of the E × B drift to cause a nondiffusive outward flux of co-current toroidal angular momentum. Quantitative evaluation of this momentum flux requires nonlinear simulations to determine f L , the fraction of fluctuation free energy that passes through ion Landau damping, in fully developed turbulence. Nonlinear gyrokinetic simulations with the GKW code confirm the presence of the systematic symmetry-breaking momentum flux. For simulations with adiabatic electrons, f L scales inversely with the ion temperature gradient, because only the ion curvature drift can transfer free energy to the electrostatic potential. Although kinetic electrons should, in principle, relax this restriction, the ion Landau damping measured in collisionless kinetic-electron simulations remained at low levels comparable with ion-curvature-drift transfer, except when magnetic shear $\hat{s}$ was strong. A set of simulations scanning the electron pitch-angle scattering rate showed only a weak variation of f L with the electron collisionality. Still, collisional-electron simulations with electron temperature greater than ion temperature unambiguously showed electron-curvature-drift transfer supporting ion Landau damping, leading to a corresponding enhancement of the symmetry-breaking momentum flux.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Gyrokinetic simulations of momentum flux parasitic to free-energy transfer

Ion Landau damping interacts with a portion of the E×B drift to cause a non-diffusive outward flux of co-current toroidal angular momentum. Quantitative evaluation of this momentum flux requires nonlinear simulations to determine fL, the fraction of fluctuation free energy that passes through ion Landau damping, in fully developed turbulence. Nonlinear gyrokinetic simulations with the GKW code confirm the presence of the systematic symmetry-breaking momentum flux. For simulations with adiabatic electrons, fL scales inversely with the ion temperature gradient, because only the ion curvature drift can transfer free energy to the electrostatic potential. Although kinetic electrons should in principle relax this restriction, the ion Landau damping measured in collisionless kinetic-electron simulations remained at low levels comparable with ion-curvature-drift transfer, except when magnetic shear was strong. A set of simulations scanning the electron pitch-angle scattering rate showed only a weak variation of fL with the electron collisionality. However, collisional-electron simulations with electron temperature greater than ion temperature unambiguously showed electron-curvature-drift transfer supporting ion Landau damping, leading to a corresponding enhancement of the symmetry-breaking momentum flux.

intrinsic rotation↗
NASA NTRS1977

Electron energy distributions in uranium helium mixtures

The high energy portion of the electron energy distribution for mixtures of uranium and helium at 1 atm, 5000 K, and a neutron flux of 2x10 to the 12th power/sq cm-sec have been calculated. The addition of He improves the heat transport characteristics of the plasma and has the feature that the He energy levels lie in the high energy portion of the electron distribution, potentially allowing non maxwellian excitation. It is concluded, however, that the resulting reaction rates are marginal relative to achieving inversion in He.

Makowski, M. A.↗
NASA NTRS1990

Laboratory experiments on stability and entrainment of oceanic stratocumulus. Part 1: Instability experiment

The existence and persistence of marine stratocumulus play a significant role in the overall energy budget of the earth. Their stability and entrainment process are important in global climate studies, as well as for local weather forecasting. The purposes of the experimental simulations are to study this process and to address this paradox. The effects of buoyancy reversal is investigated, followed by two types of experiments. An instability experiment involves the behavior of a fully turbulent wake near the inversion generated by a sliding plate. Due to buoyancy reversal, the heavy, mixed fluid starts to sink, turning the potential energy created by the mixing process into kinetic energy, thereby increasing the entrainment rate. An entrainment experiment, using a vertically oscillating grid driven by a controllable speed motor, produces many eddy-induced entrainments at a surface region on scales much less than the depth of the layer.

Shy, Shenqyang S.↗
NASA NTRS2000

Increase in the Random Dopant Induced Threshold Fluctuations and Lowering in Sub 100 nm MOSFETs Due to Quantum Effects: A 3-D Density-Gradient Simulation Study

In this paper we present a detailed simulation study of the influence of quantum mechanical effects in the inversion layer on random dopant induced threshold voltage fluctuations and lowering in sub 100 nm MOSFETs. The simulations have been performed using a 3-D implementation of the density gradient (DG) formalism incorporated in our established 3-D atomistic simulation approach. This results in a self-consistent 3-D quantum mechanical picture, which implies not only the vertical inversion layer quantisation but also the lateral confinement effects related to current filamentation in the 'valleys' of the random potential fluctuations. We have shown that the net result of including quantum mechanical effects, while considering statistical dopant fluctuations, is an increase in both threshold voltage fluctuations and lowering. At the same time, the random dopant induced threshold voltage lowering partially compensates for the quantum mechanical threshold voltage shift in aggressively scaled MOSFETs with ultrathin gate oxides.

Asenov, Asen↗
NASA NTRS1999

Quantum Mechanical Enhancement of the Random Dopant Induced Threshold Voltage Fluctuations and Lowering in Sub 0.1 Micron MOSFETs

A detailed study of the influence of quantum effects in the inversion layer on the random dopant induced threshold voltage fluctuations and lowering in sub 0.1 micron MOSFETs has been performed. This has been achieved using a full 3D implementation of the density gradient (DG) formalism incorporated in our previously published 3D 'atomistic' simulation approach. This results in a consistent, fully 3D, quantum mechanical picture which implies not only the vertical inversion layer quantisation but also the lateral confinement effects manifested by current filamentation in the 'valleys' of the random potential fluctuations. We have shown that the net result of including quantum mechanical effects, while considering statistical fluctuations, is an increase in both threshold voltage fluctuations and lowering.

Asenov, Asen↗