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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Hydrodynamic description of an unmagnetized plasma with multiple ion species. II. Two and three ion species plasmas

Paper I [A. N. Simakov and K. Molvig, Phys. Plasmas23, 032115 (2016)] obtained a fluid description for an unmagnetized collisional plasma with multiple ion species. To evaluate collisional plasmatransport fluxes, required for such a description, two linear systems of equations need to be solved to obtain corresponding transport coefficients. In general, this should be done numerically. Herein, the general formalism is used to obtain analytical expressions for such fluxes for several specific cases of interest: a deuterium-tritium plasma; a plasma containing two ion species with strongly disparate masses, which agrees with previously obtained results; and a three ion species plasma made of deuterium, tritium, and gold. We find that these results can be used for understanding the behavior of the aforementioned plasmas, or for verifying a code implementation of the general multi-ion formalism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Evidence for monoclinic distortion in the ground state phase of underdoped La{sub 1.95}Sr{sub 0.05}CuO{sub 4}: A single crystal neutron diffraction study

The existing controversy about the symmetry of the crystal structure of the ground state of the critical doped La{sub 1.95}Sr{sub 0.05}CuO{sub 4} has been resolved by analyzing the single crystal neutron diffraction data collected between 5 and 730 K. We observed small but significant intensities for “forbidden” reflections given by extinction rules of the orthorhombic Bmab space group at low temperatures. A careful investigation of neutron diffraction data reveals that the crystal structure of La{sub 1.95}Sr{sub 0.05}CuO{sub 4} at 5 K is monoclinic with B2/m (2/m 1 1) space group. The monoclinic structure emerges from the orthorhombic structure in a continuous way; however, the structure is stable below ∼120 K which agrees with other observed phenomena. Our results on symmetry changes are crucial for the interpretation of physical properties also in other high temperature superconductors with similar structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Integrated modeling of cryogenic layered highfoot experiments at the NIF

Integrated radiation hydrodynamic modeling in two dimensions, including the hohlraum and capsule, of layered cryogenic HighFoot Deuterium-Tritium (DT) implosions on the NIF successfully predicts important data trends. The model consists of a semi-empirical fit to low mode asymmetries and radiation drive multipliers to match shock trajectories, one dimensional inflight radiography, and time of peak neutron production. Application of the model across the HighFoot shot series, over a range of powers, laser energies, laser wavelengths, and target thicknesses predicts the neutron yield to within a factor of two for most shots. The Deuterium-Deuterium ion temperatures and the DT down scattered ratios, ratio of (10–12)/(13–15) MeV neutrons, roughly agree with data at peak fuel velocities <340 km/s and deviate at higher peak velocities, potentially due to flows and neutron scattering differences stemming from 3D or capsule support tent effects. These calculations show a significant amount alpha heating, 1–2.5× for shots where the experimental yield is within a factor of two, which has been achieved by increasing the fuel kinetic energy. This level of alpha heating is consistent with a dynamic hot spot model that is matched to experimental data and as determined from scaling of the yield with peak fuel velocity. Lastly, these calculations also show that low mode asymmetries become more important as the fuel velocity is increased, and that improving these low mode asymmetries can result in an increase in the yield by a factor of several.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

X-ray metrology and performance of a 45-cm long x-ray deformable mirror

We describe experiments with a 45-cm long x-ray deformable mirror (XDM) that have been conducted in End Station 2, Beamline 5.3.1 at the Advanced Light Source. A detailed description of the hardware implementation is provided. We explain our one-dimensional Fresnel propagation code that correctly handles grazing incidence and includes a model of the XDM. This code is used to simulate and verify experimental results. Initial long trace profiler metrology of the XDM at 7.5 keV is presented. The ability to measure a large (150-nm amplitude) height change on the XDM is demonstrated. The results agree well with the simulated experiment at an error level of 1 μrad RMS. Lastly, direct imaging of the x-ray beam also shows the expected change in intensity profile at the detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electron density and gas density measurements in a millimeter-wave discharge

Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Plasma electron hole kinematics. II. Hole tracking Particle-In-Cell simulation

The kinematics of a 1-D electron hole is studied using a novel Particle-In-Cell simulation code. A hole tracking technique enables us to follow the trajectory of a fast-moving solitary hole and study quantitatively hole acceleration and coupling to ions. We observe a transient at the initial stage of hole formation when the hole accelerates to several times the cold-ion sound speed. Artificially imposing slow ion speed changes on a fully formed hole causes its velocity to change even when the ion stream speed in the hole frame greatly exceeds the ion thermal speed, so there are no reflected ions. The behavior that we observe in numerical simulations agrees very well with our analytic theory of hole momentum conservation and the effects of “jetting.”.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Integrated modeling of plasma ramp-up in DIII-D ITER-like and high bootstrap current scenario discharges

Here, time-dependent integrated modeling of DIII-D ITER-like and high bootstrap current plasma ramp-up discharges has been performed with the equilibrium code EFIT, and the transport codes TGYRO and ONETWO. Electron and ion temperature profiles are simulated by TGYRO with the TGLF (SAT0 or VX model) turbulent and NEO neoclassical transport models. The VX model is a new empirical extension of the TGLF turbulent model [Jian et al., Nucl. Fusion 58, 016011 (2018)], which captures the physics of multi-scale interaction between low-k and high-k turbulence from nonlinear gyro-kinetic simulation. This model is demonstrated to accurately model low Ip discharges from the EAST tokamak. Time evolution of the plasma current density profile is simulated by ONETWO with the experimental current ramp-up rate. The general trend of the predicted evolution of the current density profile is consistent with that obtained from the equilibrium reconstruction with Motional Stark effect constraints. The predicted evolution of β N , l i , and β P also agrees well with the experiments. For the ITER-like cases, the predicted electron and ion temperature profiles using TGLF_Sat0 agree closely with the experimental measured profiles, and are demonstrably better than other proposed transport models. For the high bootstrap current case, the predicted electron and ion temperature profiles perform better in the VX model. It is discovered that the SAT0 model works well at high I P (>0.76 MA) while the VX model covers a wider range of plasma current (I P > 0.6 MA). The results reported in this paper suggest that the developed integrated modeling could be a candidate for ITER and CFETR ramp-up engineering design modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed γ shows a linear dependence on the temperature. The values of γ extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Here, using the temperature dependence of γ, we estimate the nucleation free energy barrier in a wide temperature range from the classical nucleation theory. The obtained data agree very well with the results from the brute-force molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ~ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cross-verification of neoclassical transport solutions from XGCa against NEO

Radial neoclassical transport from the global gyrokinetic code XGC has been cross-verified against the local drift-kinetic neoclassical code NEO in NEO's local regime using a Grad-Shafranov equilibrium with a circular boundary. XGC shows excellent agreement with NEO, except for a difference of approximately 10% in the ion heat flux. Close investigation reveals that this difference is due to the simplification in NEO to use the same Coulomb logarithm ln Λ to represent all particle species, while XGC uses different formulas for collisions between different species. When XGC uses NEO's Coulomb logarithm, excellent agreement in the ion heat flux is recovered. Here, the present work not only crossverifies the equation solvers in two codes, but also verifies that the gyrokinetic and the drift-kinetic equations agree and that the linearized and nonlinear Coulomb collision operators agree in the mild gradient, local regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

In the past few decades, prediction of macromolecular structures beyond the native conformation has been aided by the development of molecular dynamics (MD) protocols aimed at exploration of the energetic landscape of proteins. Yet, the computed structures do not always agree with experimental observables, calling for further development of the MD strategies to bring the computations and experiments closer together. Here, we report a scalable, efficient MD simulation approach that incorporates an x-ray solution scattering signal as a driving force for the conformational search of stable structural configurations outside of the native basin. We further demonstrate the importance of inclusion of the hydration layer effect for a precise description of the processes involving large changes in the solvent exposed area, such as unfolding. Utilization of the graphics processing unit allows for an efficient all-atom calculation of scattering patterns on-the-fly, even for large biomolecules, resulting in a speed-up of the calculation of the associated driving force. The utility of the methodology is demonstrated on two model protein systems, the structural transition of lysine-, arginine-, ornithine-binding protein and the folding of deca-alanine. We discuss how the present approach will aid in the interpretation of dynamical scattering experiments on protein folding and association.

Hsu, Darren J.↗
DOE OSTI2021

Observation of a highly conductive warm dense state of water with ultrafast pump–probe free-electron-laser measurements

The electrical conductivity of water under extreme temperatures and densities plays a central role in modeling planetary magnetic fields. Experimental data are vital to test theories of high-energy-density water and assess the possible development and presence of extraterrestrial life. These states are also important in biology and chemistry studies when specimens in water are confined and excited using ultrafast optical or free-electron lasers (FELs). Here we utilize femtosecond optical lasers to measure the transient reflection and transmission of ultrathin water sheet samples uniformly heated by a 13.6 nm FEL approaching a highly conducting state at electron temperatures exceeding 20 000 K. The experiment probes the trajectory of water through the high-energy-density phase space and provides insights into changes in the index of refraction, charge carrier densities, and AC electrical conductivity at optical frequencies. At excitation energy densities exceeding 10 MJ/kg, the index of refraction falls to n = 0.7, and the thermally excited free-carrier density reaches ne = 5 × 1027 m−3, which is over an order of magnitude higher than that of the electron carriers produced by direct photoionization. Significant specular reflection is observed owing to critical electron density shielding of electromagnetic waves. The measured optical conductivity reaches 2 × 104 S/m, a value that is one to two orders of magnitude lower than those of simple metals in a liquid state. At electron temperatures below 15 000 K, the experimental results agree well with the theoretical calculations using density-functional theory/molecular-dynamics simulations. With increasing temperature, the electron density increases and the system approaches a Fermi distribution. In this regime, the conductivities agree better with predictions from the Ziman theory of liquid metals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Aerosol jet printed 3 omega sensors for thermal conductivity measurement

The 3 omega (3ω) method is a trusted technique for measuring thermal conductivity—a fundamental material property of critical importance in a broad range of applications. However, traditional 3ω sensor processing requires some form of physical vapor deposition, such as metal evaporation or sputtering. These 3ω sensor deposition techniques limit the materials and sample sizes applicable to the 3ω method. This work demonstrates an aerosol jet printing method to directly print silver 3ω sensors that yield accurate temperature-dependent measurement up to 300 °C on materials with thermal conductivity ranging from 1 to 150 W/m K. The interrelationship between printed sensor geometry, sensor thermal stability, and applicability to the 3ω method is examined. Thermal conductivity measurement with 3ω sensors conventionally sintered at 300 °C agrees to independent laser flash measurement within 4% from room temperature to 150 °C. An unconventional rapid high-temperature sintering method is shown to produce sensors that agree within 3% of the laser flash measurements from room temperature to 300 °C. The rapid sintering profiles also reduced the sensor–substrate thermal boundary resistance of the printed sensors by as much as 88%. The direct printing of 3ω sensors creates opportunities for measurement of thermal transport properties in applications previously inapplicable to the 3ω method.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Ab initio quantum scattering calculations for the CO–O 2 system and a new CO–O 2 potential energy surface: O 2 and air broadening of the R(0) line in CO

We present ab initio calculations of the collisional broadening of the R(0) pure rotational line in CO (at 115 GHz) perturbed by O 2 . Our calculations are done in a fully quantum way by solving close-coupling quantum-scattering equations without any approximations. We also report a new, highly accurate CO–O 2 potential energy surface on which we did the quantum-scattering calculations. The calculated collisional broadening agrees with the available experimental data in a wide temperature range. The calculated collisional shift is negligible compared to the broadening, which is also consistent with the experimental data. We combine this result with our previous calculations for the same line in CO perturbed by N 2 [Józwiak et al., J. Chem. Phys. 154, 054314 (2021)]; the obtained air-perturbed broadening of the R(0) pure rotational line in CO and its temperature dependence perfectly agree with the HITRAN database. This result constitutes an important step toward developing a methodology for providing accurate ab initio reference data on spectroscopic collisional line-shape parameters for molecular systems relevant to the Earth’s atmosphere and for populating spectroscopic line-by-line databases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗