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DOE OSTI2023

1-D coupled surface flow and transport equations revisited via the physics-informed neural network approach

The de Saint-Venant equation (SVE) and advection–diffusion equation (ADE) are commonly employed to solve solute transport problems in surface water. In this work, we propose a mesh-free method based on the physics-informed neural network (PINN) to solve the one dimensional (1-D) SVE, ADE, and the coupled SVE and ADE (SVE-ADE) under various initial and boundary conditions. The PINN model extends the architecture of deep neural networks (DNNs) with implementation of loss function, which are additionally subject to constraints imposed by the physical laws of SVE and ADE, along with their initial and boundary conditions. In such a manner, PINNs can be quickly steered to the true solution while obeying the physical laws. The results of PINN model are compared with the analytical and/or numerical solutions under various conditions to investigate its accuracy and efficiency in solving the SVE, ADE, and SVE-ADE. Our results indicate PINN can accurately simulate the shock wave morphology and avoid numerical dissipation in unsteady flow condition. The PINN method outweighed traditional numerical methods in several aspects, including its ability to function with small amounts of data, no grid discretization, and random selection of sampling points, etc. Additionally, the PINN method is also suitable for solving inverse problems with sparse and noisy data. With 1% noise and 2000 initial and boundary condition points (N u ), the errors of the estimated flow rate (v) and diffusion coefficient (D) are 0.003% and 0.105%, respectively, which indicate the accuracy and robustness of the proposed method. Finally, our results indicate the capability and robustness of the proposed PINN methodology for solving multi-physics problems, irrespective of the presence of sparse and noisy data in the training dataset.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Kinetic Monte Carlo Simulations of Electrochemical Oxidation and Reduction of Pt(111)

Kinetic Monte Carlo simulations of electrochemical oxidation and reduction are presented that match many features of the experimentally observed electrochemical and morphological response of Pt(111). Included in the simulation are all relevant microscopic transitions, including the formation of Pt-OH and Pt-O from Pt, surface diffusion of all three species, as well as an effective place exchange diffusion at high potential. A detailed description of this approach to modeling such a complex surface is also presented. Overall, it is found that many features of the Pt(111) CV, including hydroxylation, hysteresis, and surface roughening, can be correlated to events associated with n -coordinated surface species, such as the hydroxylation wave corresponding to a one-electron oxidation of 9-coordinated terrace sites. Oxidation to Pt-O species at potentials above 1.0 V are shown to correlate to the presence of growing surface roughness, and the simulations suggest the onset of Pt-O formation in steady-state cyclic voltammetry is dominated by the oxidation of 8-coordinated step edges rather than terrace sites. Implications for the stability of Pt(111) catalysts after thousands of voltammetric cycles are discussed.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Stochastic partial differential equations in turbulence related problems

The theory of stochastic partial differential equations (PDEs) and problems relating to turbulence are discussed by employing the theories of Brownian motion and diffusion in infinite dimensions, functional differential equations, and functional integration. Relevant results in probablistic analysis, especially Gaussian measures in function spaces and the theory of stochastic PDEs of Ito type, are taken into account. Linear stochastic PDEs are analyzed through linearized Navier-Stokes equations with a random forcing. Stochastic equations for waves in random media as well as model equations in turbulent transport theory are considered. Markovian models in fully developed turbulence are discussed from a stochastic equation viewpoint.

Chow, P.-L.↗

NASA NTRS1993

Large-scale isentropic mixing properties of the Antarctic polar vortex from analyzed winds

Winds derived from analyzed geopotential height fields are used to study quasi-horizontal mixing by the large-scale flow in the lower stratosphere during austral spring. This is the period when the Antarctic ozone hole appears and disappears. Trajectories are computed for large ensembles of particles initially inside and outside the main polar vortex. Mixing and transport are diagnosed through estimates of finite time Lyapunov exponents and Lagrangian dispersion statistics of the tracer trajectories. At 450 K and above prior to the vortex breakdown: Lyapunov exponents are a factor of 2 smaller inside the vortex than outside; diffusion coefficients are an order of magnitude smaller inside than outside the vortex; and the trajectories reveal little exchange of air across the vortex boundary. At lower levels (425 and 400 K) mixing is greater, and there is substantial exchange of air across the vortex boundary. In some years there are large wave events that expel small amounts of vortex air into the mid-latitudes. At the end of the spring season during the vortex breakdown there is rapid mixing of air across the vortex boundary, which is evident in the mixing diagnostics and the tracer trajectories.

Bowman, Kenneth P.↗

NASA NTRS2011

Robust and Accurate Shock Capturing Method for High-Order Discontinuous Galerkin Methods

A simple yet robust and accurate approach for capturing shock waves using a high-order discontinuous Galerkin (DG) method is presented. The method uses the physical viscous terms of the Navier-Stokes equations as suggested by others; however, the proposed formulation of the numerical viscosity is continuous and compact by construction, and does not require the solution of an auxiliary diffusion equation. This work also presents two analyses that guided the formulation of the numerical viscosity and certain aspects of the DG implementation. A local eigenvalue analysis of the DG discretization applied to a shock containing element is used to evaluate the robustness of several Riemann flux functions, and to evaluate algorithm choices that exist within the underlying DG discretization. A second analysis examines exact solutions to the DG discretization in a shock containing element, and identifies a "model" instability that will inevitably arise when solving the Euler equations using the DG method. This analysis identifies the minimum viscosity required for stability. The shock capturing method is demonstrated for high-speed flow over an inviscid cylinder and for an unsteady disturbance in a hypersonic boundary layer. Numerical tests are presented that evaluate several aspects of the shock detection terms. The sensitivity of the results to model parameters is examined with grid and order refinement studies.

Atkins, Harold L.↗

DOE OSTI2020

Available energy from diffusive and reversible phase space rearrangements

Rearranging the six-dimensional phase space of particles in plasma can release energy. The rearrangement may happen through the application of electric and magnetic fields, subject to various constraints. The maximum energy that can be released through a rearrangement of a distribution of particles can be called its available or free energy. Rearrangement subject to phase space volume conservation leads to the classic Gardner free energy. Less free energy is available when constraints are applied, such as respecting conserved quantities. Furthermore, less energy is available if particles can only be diffused in phase-space from regions of high phase-space density to regions of lower phase-space density. The least amount of free energy is available if particles can only be diffused in phase space, while conserved quantities still need to be respected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Voltammetric Study of Antitumor Efficient Ethylenediamine-Type of Ligands

The electrochemical behavior of four dialkyl esters (methyl, ethyl, n-propyl and n-butyl) of (S,S)-α,α ′-(1,2-ethanediyldiimino)- bis[cyclohexanepropanoic acid] with moderate antitumor activity has been studied by cyclic voltammetry. I-E curves recorded at boron-doped diamond electrode in -2.00 < Ep < 0.00 V range show a single oxidative peak located in the -0.95 < Ep,a < -0.52 V region in a form of one-electron wave. The electrochemical processes appear to be irreversible for all compounds except for the compound with methyl substituent which demonstrates well-defined reversible electron transfer. Derivatives with bulkier moieties are easier to oxidize. For all investigated compounds an amine-centered redox process is dominant. Further investigation indicates that electrochemical reaction is diffusion controlled, chemically irreversible process. The results are discussed in terms of linking their electrochemical activity to antitumor effect. © 2018 The Electrochemical Society.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Stellar Mass Black Hole Formation and Multimessenger Signals from Three-dimensional Rotating Core-collapse Supernova Simulations

We present self-consistent 3D core-collapse supernova simulations of a 40 ${M}_{\odot }$ progenitor model using the isotropic diffusion source approximation for neutrino transport and an effective general relativistic potential up to `0.9 s postbounce. We consider three different rotational speeds with initial angular velocities of ${{\rm{\Omega }}}_{0}=0$, 0.5, and 1 rad s -1 and investigate the impact of rotation on shock dynamics, black hole (BH) formation, and gravitational wave (GW) signals. The rapidly rotating model undergoes an early explosion at ~250 ms postbounce and shows signs of the low $T/| W| $ instability. We do not find BH formation in this model within ~460 ms postbounce. In contrast, we find BH formation at 776 ms postbounce and 936 ms postbounce for the nonrotating and slowly rotating models, respectively. The slowly rotating model explodes at ~650 ms postbounce, and the subsequent fallback accretion onto the proto–neutron star (PNS) results in BH formation. In addition, the standing accretion shock instability induces rotation of the PNS in the model that started with a nonrotating progenitor. Assuming conservation of specific angular momentum during BH formation, this corresponds to a BH spin parameter of a = J/M = 0.046. However, if no explosion sets in, all the angular momentum will eventually be accreted by the BH, resulting in a nonspinning BH. The successful explosion of the slowly rotating model drastically slows down the accretion onto the PNS, allowing continued cooling and contraction that results in an extremely high GW frequency (f ~ 3000 Hz) at BH formation, while the nonrotating model generates GW signals similar to our corresponding 2D simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1991

On the transport and acceleration of solar flare particles in a coronal loop

The turbulent environment of a flaring solar coronal loop directly affects the population of particles to be accelerated or already accelerated. Under the assumption of a uniform turbulent MHD wave field within the loop, the behavior of a particle distribution as it interacts with the turbulence is discussed, including particle precipitation to the footpoints of the loop and the evolution of the energy distribution as the particles undergo second-order stochastic acceleration. Two cases are discussed in detail: (1) particles spatially diffusing within the loop and precipitating with minimal acceleration in the short time scale of an impulsive event and (2) particles diffusing in both real and momentum space in a long duration event. Collisional losses due to ambient electrons are included. The gamma-ray flare of June 3, 1982 is modeled, and good agreement is obtained between predicted and observed time profiles if the loop length is 100,000 km with an intrinsic spatial diffusion time of 100-450 s. It follows that the production of high-energy neutrons and pi mesons extends over a time scale of 1000 s as observed.

Ryan, James M.↗

NASA NTRS1992

Distribution of particles and fields in turbulent media

It is shown that fluctuations of kinetic coefficients can lead to the development of an instability that tends to increase the gradients of the distribution of particles and fields in turbulent media. It is found that high rank correlation functions of the cosmic medium turbulent velocity must be taken into account in most real cases. Turbulence in compressible media can lead to a decrease of the CR diffusion coefficient. In some cases the diffusion coefficient may become negative, which implies the development of an instability with respect to the formation of clusters of particles. A similar instability may exist for fields in turbulent media and in media with fluctuation parameters. It may lead to the bunching of magnetic field lines and to the fractal structure of waves propagating in the media.

Dolginov, A. Z.↗

NASA NTRS1994

Leaf absorbance and photosynthesis

The absorption spectrum of a leaf is often thought to contain some clues to the photosynthetic action spectrum of chlorophyll. Of course, absorption of photons is needed for photosynthesis, but the reverse, photosynthesis when there is absorption, is not necessarily true. As a check on the existence of absorption limits we measured spectra for a few different leaves. Two techniques for measuring absorption have been used, viz. the separate determination of the diffuse reflectance and the diffuse transmittance with the leaf at a port of an integrating sphere and the direct determination of the non-absorbed fraction with the leaf in the sphere. In a cross-check both methods yielded the same results for the absorption spectrum. The spectrum of a Fuchsia leaf, covering the short-wave region from 350 to 2500 nm, shows a high absorption in UV, blue and red, the well known dip in the green and a steep fall-off at 700 nm. Absorption drops to virtually zero in the near infrared, with subsequent absorptions, corresponding to the water absorption bands. In more detailed spectra, taken at 5 nm intervals with a 5 nm bandwidth, differences in chlorophyll content show in the different depths of the dip around 550 nm and in a small shift of the absorption edge at 700 nm. Spectra for Geranium (Pelargonium zonale) and Hibiscus (with a higher chlorophyll content) show that the upper limit for photosynthesis can not be much above 700 nm. No evidence, however, is to be seen of a lower limit for photosynthesis and, in fact, some experiments down to 300 nm still did not show a decrease of the absorption although it is well recognized that no photosynthesis results with 300 nm wavelengths.

Schurer, Kees↗

NASA NTRS2008

Status of Terra and Aqua MODIS Instruments

Currently, two nearly identical MODIS instruments are operating in space: one on the Terra spacecraft launched in December 1999 and another on the Aqua spacecraft launched in May 2002. MODIS has 36 spectral bands with wavelengths covering from visible (VIS) to long-wave infrared (LWIR). Since launch, MODIS observations and data products have contributed significantly to studies of changes in the Earth system of land, oceans, and atmosphere. To maintain its on-orbit calibration and data product quality, MODIS was built with a comprehensive set of on-board calibrators, consisting of a solar diffuser (SD) and a solar diffuser stability monitor (SDSM) for the reflective solar bands (RSB) and an on-board blackbody (BB) for the thermal emissive bands (TEB). Both instruments have demonstrated good performance. The primary Level 1 B (LIB) data products are top of the atmosphere (TOA) reflectance for RSB and radiance for TEB This paper provides an overview of MODIS calibration methodologies, activities, lifetime on-orbit performance and challenging issues for each MODIS, the impact on LIB product quality, and lessons learned for future sensors such as the NPOESS VIIRS.

Xiong, Xiaoxiong↗

DOE OSTI2026

Atomic structure and formation mechanism of a newly discovered charge density wave in the m = 2 monophosphate tungsten bronze

The m = 2 member of the monophosphate tungsten bronze family had been thought to be the only one without an electronic instability at low temperature. In this paper, we report the discovery of a charge density wave phase in this compound, with a transition temperature of 290 K and an incommensurate modulation vector q = 0.245b* + ξc*, which reaches a lock-in with a commensurate vector at 130 K. The presence of this new phase is confirmed by diffraction and resistivity measurements. Pre-transitional dynamics are investigated using diffuse and inelastic X-ray scattering, revealing a clear Kohn anomaly. We analyze both structural and electronic contributions to the phase transition, providing a comprehensive picture of the mechanism driving this newly identified instability.

Minelli, Arianna [ORNL] (ORCID:0000000283103712)↗

NASA NTRS1986

Time-dependent coronal shock acceleration of energetic solar flare particles

A global time-dependent model is presented for the coronal and interplanetary shock acceleration and propagation of energetic solar flare particles. The calculations are carried out to help prove that coronal shock acceleration of solar flare particles is responsible for energetic solar flare event data gathered in interplanetary space. The model is based on the theory of diffusive shock acceleration, and requires particle speeds to be much greater than bulk velocities. Also, sufficient scattering must occur upstream and downstream of the shock for the particle scattering mean free path to be smaller than the characteristic scale lengths, which causes the same particles to encounter the shock repeatedly. A spherically symmetric shock wave is assumed, which leads to the same emission configuration for impulsively and monoenergetically emitted particles. Consideration is given to acceleration by compression at the shock front, adiabatic deceleration in the divergent downstream flow, the temporal evolution of the shock and the three-dimensional geometry of the corona. The model is used to generate normalized proton omnidirectional distributions at 1 AU and at the shock front. The spectral exhibit trends similar to those in observational data, especially proton acceleration times and the proton distribution profiles at 1 AU.

Lee, M. A.↗

NASA NTRS1987

Numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory

A review of numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory is presented. The methods reviewed include explicit, implicit, quasi-linearization, time linearization, operator-splitting, random walk and finite-element techniques and methods of lines. Adaptive and nonadaptive procedures are also reviewed. These techniques are applied first to solve two model problems which have exact traveling wave solutions with which the numerical results can be compared. This comparison is performed in terms of both the wave profile and computed wave speed. It is shown that the computed wave speed is not a good indicator of the accuracy of a particular method. A fourth-order time-linearized, Hermitian compact operator technique is found to be the most accurate method for a variety of time and space sizes.

Ramos, J. I.↗

NASA NTRS1993

Comment on 'Comparison of observed and calculated implanted ion distributions outside Comet Halley's bow shock' by T. I. Gombosi, M. Neugebauer, A. D. Johnstone, A. J. Coates, and D. E. Huddleston

It is argued that the formulation used by Gombosi (1991) does not distinguish between two fundamental types of resonant interactions (those between cometary pickup ions and LF electromagnetic waves). Two problems arise from using their overly simplified expressions. The wave polarization of the solar wind Alfven wave is not purely right-handed, and values from alpha sub com and alpha sub sw are not well known, nor are the 'polarizations' of the 'backward'-going waves in either case. Gombosi et al. discuss the antisunward vs the sunward propagating solar wind Alfven wave, and assume a reasonable value of 0.2 for alpha sub sw. However, alpha sub com is totally unknown. It is concluded that a more correct analysis of wave polarization can lead to significant changes in the formulation and results from Gombosi et al. In his reply Gombosi argues that his simplified wave-particle interaction model is consistent with Giotto observations and plasma kinetic simulations and it leads to a reasonable approximation of the implanted ion transport coefficients. The more complicated approach suggested by Tsurutani & Thorne (1993) requires the introduction of several ad hoc parameters and it does not lead to any change of the energy diffusion coefficient.

Tsurutani, Bruce T.↗

NASA NTRS1995

A ROSAT observation of the supernova remnant Kes 79

Kes 79 was observed with the ROSAT Position Sensitive Proportional Counter (PSPC) and High Resolution Imager (HRI). Some X-ray emission comes from a faint outer region, well correlated with the outer shell. Most emission is from a bright diffuse inner region where there are also bright radio filaments. The X-ray spectrum is fitted with a thermal model with temperature 1.3 keV. Variations in spectra from different regions arew small. There is no X-ray evidence for an internal neutron star. Remnant characteristics are derived using a simple blast-wave model. The observed X-ray absorption is less than expected. It is possible that the remnant is closer than the published distance of 10 kpc.

Seward, F. D.↗

NASA NTRS1998

Coupling Processes between Atmospheric Chemistry and Climate

This is the fourth semi-annual report for NAS5-97039, covering the time period July through December 1998. The overall objective of this project is to improve the understanding of coupling processes between atmospheric chemistry and climate. Model predictions of the future distributions of trace gases in the atmosphere constitute an important component of the input necessary for quantitative assessments of global change. We will concentrate on the changes in ozone and stratospheric sulfate aerosol, with emphasis on how ozone in the lower stratosphere would respond to natural or anthropogenic changes. The key modeling tools for this work are the Atmospheric and Environmental Research (AER) two-dimensional chemistry-transport model, the AER two-dimensional stratospheric sulfate model, and the AER three-wave interactive model with full chemistry. For this six month period, we report on a modeling study of new rate constant which modify the NOx/NOy ratio in the lower stratosphere; sensitivity to changes in stratospheric water vapor in the future atmosphere; a study of N2O and CH4 observations which has allowed us to adjust diffusion in the 2-D CTM in order to obtain appropriate polar vortex isolation; a study of SF6 and age of air with comparisons of models and measurements; and a report on the Models and Measurements II effort.

Ko, Malcolm K. W.↗