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DOE OSTI2024

Broadband Rotational Spectroscopy in Uniform Supersonic Flows: Chirped Pulse/Uniform Flow for Reaction Dynamics and Low Temperature Kinetics

ConspectusThe study of gas-phase chemical reactions at very low temperatures first became possible with the development and implementation of the CRESU (French acronym for Reaction Kinetics in Uniform Supersonic Flows) technique. CRESU relies on a uniform supersonic flow produced by expansion of a gas through a Laval (convergent-divergent) nozzle to produce a wall-less reactor at temperatures from 10 to 200 K and densities of 1016-1018 cm-3 for the study of low temperature kinetics, with particular application to astrochemistry. In recent years, we have combined uniform flows with revolutionary advances in broadband rotational spectroscopy to yield an instrument that affords near-universal detection for novel applications in photodissociation, reaction dynamics, and kinetics. This combination of uniform supersonic flows with chirped-pulse Fourier-transform microwave spectroscopy (Chirped-Pulse/Uniform Flow, CPUF) permits detection of any species with a modest dipole moment, thermalized to the uniform temperature of the gas flow, with isomer, conformer, and vibrational state specificity. In addition, the use of broadband, high-resolution, and time-dependent (microsecond time scale) micro- and mm-wave spectroscopy makes it an ideal tool for characterizing both transient and stable molecules, as well as studying their spectroscopy and dynamics.In this Account, we review recent advances made using the CPUF technique, including studies of photodissociation, radical-radical reaction dynamics, and low temperature kinetics. These studies highlight both the strength of universal and multiplexed detection and the challenges of coupling it to a high-density collisional environment. Product branching and product evolution as a function of time have been measured for astrochemically relevant systems, relying on the detailed characterization of these flow conditions via experiments and fluid dynamics simulations. In the photodissociation of isoxazole, an unusual heterocyclic molecule with a very low-energy conical intersection, we have identified 7 products in 5 reaction channels and determined the product branching, pointing to both direct and indirect pathways. We have also approached the same system from separated NO and C3H3 reactants to explore a broader range of the potential energy surface, demonstrating the power of multichannel branching measurements for complex radical-radical reactions. We determined the product branching in the C3H2 isomers in the photodissociation of the propargyl radical and identified the importance of a hydrogen atom catalyzed isomerization to the lowest energy cyclic form. This then motivated a study of direct D-H exchange reaction in radicals, in which we demonstrate that it is an important and overlooked pathway for deuterium fractionation in astrochemical environments. Recently, we have shown the measurement of low temperature kinetics inside an extended Laval nozzle, after which a shock-free secondary expansion to low temperature and density affords an ideal environment for detection by rotational spectroscopy. These results highlight the power and potential of the CPUF approach, and future prospects will also be discussed in light of these developments.

Dias, Nureshan↗

DOE OSTI2020

On the proper derivation of the Floquet-based quantum classical Liouville equation and surface hopping describing a molecule or material subject to an external field

We investigate different approaches to derive the proper Floquet-based quantum–classical Liouville equation (F-QCLE) for laser-driven electron-nuclear dynamics. The first approach projects the operator form of the standard QCLE onto the diabatic Floquet basis and then transforms to the adiabatic representation. The second approach directly projects the QCLE onto the Floquet adiabatic basis. Both approaches yield a form that is similar to the usual QCLE with two modifications: (1) The electronic degrees of freedom are expanded to infinite dimension and (2) the nuclear motion follows Floquet quasi-energy surfaces. However, the second approach includes an additional cross derivative force due to the dual dependence on time and nuclear motion of the Floquet adiabatic states. Our analysis and numerical tests indicate that this cross derivative force is a fictitious artifact, suggesting that one cannot safely exchange the order of Floquet state projection with adiabatic transformation. Our results are in accord with similar findings by Izmaylov et al., [J. Chem. Phys. 140, 084104 (2014)] who found that transforming to the adiabatic representation must always be the last operation applied, although now we have extended this result to a time-dependent Hamiltonian. Finally, this paper and the proper derivation of the F-QCLE should lay the basis for further improvements of Floquet surface hopping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Size-dependent errors in real-time electron density propagation

Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree–Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within the adiabatic approximation are known to produce inaccurate evolution of the electron density away from the ground state in model systems, leading to large errors in charge transfer and erroneous shifting of peaks in absorption spectra. Given the poor performance of these methods with small model systems and the widespread use of the methods with larger molecular and material systems, here we bridge the gap in our understanding of these methods and examine the size-dependence of errors in RT density propagation. We analyze the performance of RT density propagation for systems of increasing size during the application of a continuous resonant field to induce Rabi-like oscillations, during charge-transfer dynamics, and for peak shifting in simulated absorption spectra. We find that the errors in the electron dynamics are indeed size dependent for these phenomena, with the largest system producing the results most aligned with those expected from linear response theory. The results suggest that although the RT-TDHF and RT-TDDFT methods may produce severe errors for model systems, the errors in charge transfer and resonantly driven electron dynamics may be much less significant for more realistic, large-scale molecules and materials.

Chemistry↗

NASA NTRS1976

Purging of a multilayer insulation with dacron tuft spacer by gas diffusion

The time and purge gas usage required to purge a multilayer insulation (MLI) panel with gaseous helium by means of gas diffusion to obtain a condensable gas (nitrogen) concentration of less than 1 percent within the panel are stipulated. Two different, flat, rectangular MLI panels, one incorporating a butt joint, were constructed of of 11 double-aluminized Mylar (DAM) radiation shields separated by Dacron tuft spacers. The DAM/Dacron tuft concept is known commercially as Superfloc. The nitrogen gas concentration as a function of time within the MLI panel could be adequately predicted by using a simple, one dimensional gas diffusion model in which the boundary conditions at the edge of the MLI panel were time dependent. The time and purge gas usage required to achieve 1 percent nitrogen gas concentration within the MLI panel varied from 208 to 86 minutes and 34.1 to 56.5 MLI panel purge volumes, respectively, for gaseous helium purge rates from 10 to 40 MLI panel volumes per hour.

Sumner, I. E.↗

NASA NTRS1979

Normal and radial impact of composites with embedded penny-shaped cracks

A method is developed for the dynamic stress analysis of a layered composite containing an embedded penny-shaped crack and subjected to normal and radial impact. The material properties of the layers are chosen such that the crack lies in a layer of matrix material while the surrounding material possesses the average elastic properties of a two-phase medium consisting of a large number of fibers embedded in the matrix. Quantitatively, the time-dependent stresses near the crack border can be described by the dynamic stress intensity factors. Their magnitude depends on time, on the material properties of the composite and on the relative size of the crack compared to the composite local geometry. Results obtained show that, for the same material properties and geometry of the composite, the dynamic stress intensity factors for an embedded (penny-shaped) crack reach their peak values within a shorter period of time and with a lower magnitude than the corresponding dynamic stress intensity factors for a through-crack.

Sih, G. C.↗

NASA NTRS1980

Axisymmetric elastodynamic response from normal and radial impact of layered composites with embedded penny-shaped cracks

A method is developed for the dynamic stress analysis of a layered composite containing an embedded penny-shaped crack and subjected to normal and radial impact. Quantitatively, the time-dependent stresses near the crack border can be described by the dynamic stress intensity factors. Their magnitude depends on time, on the material properties of the composite and on the relative size of the crack compared to the composite local geometry. Results obtained show that, for the same material properties and geometry of the composite, the dynamic stress intensity factors for an embedded (penny-shaped) crack reach their peak values within a shorter period of time and with a lower magnitude than the corresponding dynamic stress factors for a through-crack.

Sih, G. C.↗

NASA NTRS1989

Variable thermal properties and thermal relaxation time in hyperbolic heat conduction

Numerical solutions were obtained for a finite slab with an applied surface heat flux at one boundary using both the hyperbolic (MacCormack's method) and parabolic (Crank-Nicolson method) heat conduction equations. The effects on the temperature distributions of varying density, specific heat, and thermal relaxation time were calculated. Each of these properties had an effect on the thermal front velocity (in the hyperbolic solution) as well as the temperatures in the medium. In the hyperbolic solutions, as the density or specific heat decreased with temperature, both the temperatures within the medium and the thermal front velocity increased. The value taken for the thermal relaxation time was found to determine the 'hyperbolicity' of the heat conduction model. The use of a time dependent relaxation time allowed for solutions where the thermal energy propagated as a high temperature wave initially, but approached a diffusion process more rapidly than was possible with a constant large relaxation time.

Glass, David E.↗

NASA NTRS1993

A diagnostic model to estimate winds and small-scale drag from Mars Observer PMIRR data

Theoretical and modeling studies indicate that small-scale drag due to breaking gravity waves is likely to be of considerable importance for the circulation in the middle atmospheric region (approximately 40-100 km altitude) on Mars. Recent earth-based spectroscopic observations have provided evidence for the existence of circulation features, in particular, a warm winter polar region, associated with gravity wave drag. Since the Mars Observer PMIRR experiment will obtain temperature profiles extending from the surface up to about 80 km altitude, it will be extensively sampling middle atmospheric regions in which gravity wave drag may play a dominant role. Estimating the drag then becomes crucial to the estimation of the atmospheric winds from the PMIRR-observed temperatures. An interative diagnostic model based upon one previously developed and tested with earth satellite temperature data will be applied to the PMIRR measurements to produce estimates of the small-scale zonal drag and three-dimensional wind fields in the Mars middle atmosphere. This model is based on the primitive equations, and can allow for time dependence (the time tendencies used may be based upon those computed in a Fast Fourier Mapping procedure). The small-scale zonal drag is estimated as the residual in the zonal momentum equation; the horizontal winds having first been estimated from the meridional momentum equation and the continuity equation. The scheme estimates the vertical motions from the thermodynamic equation, and thus needs estimates of the diabatic heating based upon the observed temperatures. The latter will be generated using a radiative model. It is hoped that the diagnostic scheme will be able to produce good estimates of the zonal gravity wave drag in the Mars middle atmosphere, estimates that can then be used in other diagnostic or assimilation efforts, as well as more theoretical studies.

Barnes, J. R.↗

NASA NTRS1994

Plasmaspheric convection with non-closed streamlines

A mechanism is described to drive a continuous outflow of thermal plasma in the plasmasphere without violating Faraday's law. It is based on time-dependent interchange motion. time-dependent interchange motion.

Lemaire, J. F.↗

NASA NTRS2007

Evaluation of Bulk Charging in Geostationary Transfer Orbit and Earth Escape Trajectories Using the Numit 1-D Charging Model

The NUMIT 1-dimensional bulk charging model is used as a screening to ol for evaluating time-dependent bulk internal or deep dielectric) ch arging of dielectrics exposed to penetrating electron environments. T he code is modified to accept time dependent electron flux time serie s along satellite orbits for the electron environment inputs instead of using the static electron flux environment input originally used b y the code and widely adopted in bulk charging models. Application of the screening technique ts demonstrated for three cases of spacecraf t exposure within the Earth's radiation belts including a geostationa ry transfer orbit and an Earth-Moon transit trajectory for a range of orbit inclinations. Electric fields and charge densities are compute d for dielectric materials with varying electrical properties exposed to relativistic electron environments along the orbits. Our objectiv e is to demonstrate a preliminary application of the time-dependent e nvironments input to the NUMIT code for evaluating charging risks to exposed dielectrics used on spacecraft when exposed to the Earth's ra diation belts. The results demonstrate that the NUMIT electric field values in GTO orbits with multiple encounters with the Earth's radiat ion belts are consistent with previous studies of charging in GTO orb its and that potential threat conditions for electrostatic discharge exist on lunar transit trajectories depending on the electrical proper ties of the materials exposed to the radiation environment.

Minow, Joseph I.↗

NASA NTRS2015

How to Characterize the Reliability of Ceramic Capacitors with Base-Metal Electrodes (BMEs)

The reliability of an MLCC device is the product of a time-dependent part and a time-independent part: 1) Time-dependent part is a statistical distribution; 2) Time-independent part is the reliability at t0, the initial reliability. Initial reliability depends only on how a BME MLCC is designed and processed. Similar to the way the minimum dielectric thickness ensured the long-term reliability of a PME MLCC, the initial reliability also ensures the long term-reliability of a BME MLCC. This presentation shows new discoveries regarding commonalities and differences between PME and BME capacitor technologies.

Ceramic Capacitors↗

NASA NTRS2001

Transient Reliability Analysis Capability Developed for CARES/Life

The CARES/Life software developed at the NASA Glenn Research Center provides a general-purpose design tool that predicts the probability of the failure of a ceramic component as a function of its time in service. This award-winning software has been widely used by U.S. industry to establish the reliability and life of a brittle material (e.g., ceramic, intermetallic, and graphite) structures in a wide variety of 21st century applications.Present capabilities of the NASA CARES/Life code include probabilistic life prediction of ceramic components subjected to fast fracture, slow crack growth (stress corrosion), and cyclic fatigue failure modes. Currently, this code can compute the time-dependent reliability of ceramic structures subjected to simple time-dependent loading. For example, in slow crack growth failure conditions CARES/Life can handle sustained and linearly increasing time-dependent loads, whereas in cyclic fatigue applications various types of repetitive constant-amplitude loads can be accounted for. However, in real applications applied loads are rarely that simple but vary with time in more complex ways such as engine startup, shutdown, and dynamic and vibrational loads. In addition, when a given component is subjected to transient environmental and or thermal conditions, the material properties also vary with time. A methodology has now been developed to allow the CARES/Life computer code to perform reliability analysis of ceramic components undergoing transient thermal and mechanical loading. This means that CARES/Life will be able to analyze finite element models of ceramic components that simulate dynamic engine operating conditions. The methodology developed is generalized to account for material property variation (on strength distribution and fatigue) as a function of temperature. This allows CARES/Life to analyze components undergoing rapid temperature change in other words, components undergoing thermal shock. In addition, the capability has been developed to perform reliability analysis for components that undergo proof testing involving transient loads. This methodology was developed for environmentally assisted crack growth (crack growth as a function of time and loading), but it will be extended to account for cyclic fatigue (crack growth as a function of load cycles) as well.

Nemeth, Noel N.↗

NASA NTRS2015

How to Characterize the Reliability of Ceramic Capacitors with Base-Metal Electrodes (BMEs)

The reliability of an MLCC device is the product of a time-dependent part and a time-independent part: 1) Time-dependent part is a statistical distribution; 2) Time-independent part is the reliability at t=0, the initial reliability. Initial reliability depends only on how a BME MLCC is designed and processed. Similar to the way the minimum dielectric thickness ensured the long-term reliability of a PME MLCC, the initial reliability also ensures the long term-reliability of a BME MLCC. This presentation shows new discoveries regarding commonalities and differences between PME and BME capacitor technologies.

Reliability↗

DOE OSTI2020

Geometries with mismatched branes

We study Randall-Sundrum two brane setups with mismatched brane tensions. For the vacuum solutions, boundary conditions demand that the induced metric on each of the branes is either de Sitter, Anti-de Sitter, or Minkowski. For incompatible boundary conditions, the bulk metric is necessarily time-dependent. This introduces a new class of time-dependent solutions with the potential to address cosmological issues and provide alternatives to conventional inflationary (or contracting) scenarios. We take a first step in this paper toward such solutions. One important finding is that the resulting solutions can be very succinctly described in terms of an effective action involving only the induced metric on either one of the branes and the radion field. But the full geometry cannot necessarily be simply described with a single coordinate patch. We concentrate here on the time- dependent solutions but argue that supplemented with a brane stabilization mechanism one can potentially construct interesting cosmological models this way. This is true both with and without a brane stabilization mechanism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials

Microscopes utilizing convergent electron and ion beams are emerging as powerful tools for both imaging and manipulating two-dimensional materials with atomic resolution, allowing the ultimate limits of nanofabrication to be realized. In this chapter, we detail the use of time-dependent electronic structure theory to determine the excited state properties and reactivity of functionalized graphene nanostructures. A time-dependent density functional theory treatment of electronic excitations of materials is presented, with specific emphasis on predicting the position-dependent electronic response of two-dimensional nanomaterials to electron beams. The method is demonstrated in a study highlighting the important role that electronic excitation can play in opening reaction pathways relevant to atomically precise defect manipulation in graphene. Finally, we provide some perspective on future development directions for methods of simulating nonequilibrium electronic and vibrational dynamics induced by electron/ion beams.

Lingerfelt, David↗

NASA NTRS1975

A similarity solution of the Navier-Stokes equations with wall catalysis and slip for hypersonic, low Reynolds number flow over spheres

The slip conditions for a multicomponent mixture with diffusion, wall-catalyzed atom recombination and thermal radiation are derived. The more realistic multicomponent species slip conditions are shown to be necessary for accurate merged shock layer solutions on a sphere. These slip conditions are used in a first-order similarity solution of the Navier-Stokes equations with nonequilibrium chemistry for the merged shock layer. Results of this quick numerical solution are compared with a time dependent solution around the sphere and with measured arc jet results at low Reynolds numbers. The similarity solution, unlike the time dependent solution, shows smooth radial profiles of the pressure and smooth variations of velocity slip, skin friction, temperature slip and heat transfer around the body. The present first-order similarity solution is valid up to 25 deg from the stagnation point and takes less than 1% of the computer time to run a time dependent scheme. The smaller stand-off distance obtained from the similarity solution is supported by experimental data. The measured heat flux is closer to the similarity solution than the time dependent method at the stagnation point and shows the proper variation with circumferential angle up to at least 40 deg.

Hendricks, W. L.↗

NASA NTRS2015

A Numerical Solution Routine for Investigating Oxidation-Induced Strength Degradation Mechanisms in SiC/SiC Composites

The stress rupture strength of silicon carbide fiber-reinforced silicon carbide (SiCSiC) composites with a boron nitride (BN) fiber coating decreases with time within the intermediate temperature range of 700-950 C. Various theories have been proposed to explain the cause of the time dependent stress rupture strength. Some previous authors have suggested that the observed composite strength behavior is due to the inherent time dependent strength of the fibers, which is caused by the slow growth of flaws within the fibers. Flaw growth is supposedly enabled by oxidation of free carbon at the grain boundaries. The objective of this paper is to investigate the relative significance of the various theories for the time-dependent strength of SiCSiC composites. This is achieved through the development of a numerically-based progressive failure analysis routine and through the application of the routine to simulate the composite stress rupture tests. The progressive failure routine is a time marching routine with an iterative loop between a probability of fiber survival equation and a force equilibrium equation within each time step. Failure of the composite is assumed to initiate near a matrix crack and the progression of fiber failures occurs by global load sharing. The probability of survival equation is derived from consideration of the strength of ceramic fibers with randomly occurring and slow growing flaws as well as the mechanical interaction between the fibers and matrix near a matrix crack. The force equilibrium equation follows from the global load sharing presumption. The results of progressive failure analyses of the composite tests suggest that the relationship between time and stress-rupture strength is attributed almost entirely to the slow flaw growth within the fibers. Although other mechanisms may be present, they appear to have only a minor influence on the observed time dependent behavior.

degradation↗

DOE OSTI2021

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Multivalent batteries, such as magnesium-ion, calcium-ion, and zinc-ion batteries, have attracted significant attention as next-generation electrochemical energy storage devices to complement conventional lithium-ion batteries (LIBs). Among them, calcium-ion batteries (CIBs) are the least explored due to the difficult reversible Ca deposition-dissolution. In this work, we examined the stability of four different Ca salts with weakly coordinating anions and three different solvents commonly employed in existing battery technologies to identify suitable candidates for CIBs. By employing Born-Oppenheimer molecular dynamics (BOMD) simulations on salt-Ca and solvent-Ca interfaces, we find that the tetraglyme solvent and carborane salt are promising candidates for CIBs. Due to the strong reducing nature of the calcium surface, the other salts and solvents readily decompose. Further, we explain the microscopic mechanisms of salt/solvent decomposition on the Ca surface using time-dependent projected density of states, time-dependent charge-transfer plots, and climbing-image nudged elastic band calculations. Collectively, this work presents the first mechanistic assessment of the dynamical stability of candidate salts and solvents on a Ca surface using BOMD simulations, and provides a predictive path toward designing stable electrolytes for CIBs.

Born-Oppenheimer molecular dynamics↗