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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials

Understanding and controlling excited state dynamics lies at the heart of all our efforts to design photoactive materials with desired functionality. This tailor-design approach has become the standard for many technological applications (e.g., solar energy harvesting) including the design of organic conjugated electronic materials with applications in photovoltaic and light-emitting devices. Over the years, our team has developed efficient LANL-based codes to model the relevant photophysical processes following photoexcitation (spatial energy transfer, excitation localization/delocalization, and/or charge separation). The developed approach allows the non-radiative relaxation to be followed on up to ~10 ps timescales for large realistic molecules (hundreds of atoms in size) in the realistic solvent dielectric environment. The Collective Electronic Oscillator (CEO) code is used to compute electronic excited states, and the Non-adiabatic Excited State Molecular Dynamics (NA-ESMD) code is used to follow the non-adiabatic dynamics on multiple coupled Born-Oppenheimer potential energy surfaces. Our preliminary NA-ESMD simulations have revealed key photoinduced mechanisms controlling competing interactions and relaxation pathways in complex materials, including organic conjugated polymer materials, and have provided a detailed understanding of photochemical products and intermediates and the internal conversion process during the initiation of energetic materials. This project will be using LANL-based CEO and NA-ESMD codes to model nonradiative relaxation in organic and energetic materials. The NA-ESMD and CEO codes belong to a class of electronic structure/quantum chemistry codes that require large memory, “long-queue-few-core” distribution of resources in order to make useful progress. The NA-ESMD simulations are trivially parallelizable requiring ~300 processors for up to one week runtime to reach a meaningful restart point.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Scattering wave packets of hadrons in gauge theories: Preparation on a quantum computer

Quantum simulation holds promise of enabling a complete description of high-energy scattering processes rooted in gauge theories of the Standard Model. A first step in such simulations is preparation of interacting hadronic wave packets. To create the wave packets, one typically resorts to adiabatic evolution to bridge between wave packets in the free theory and those in the interacting theory, rendering the simulation resource intensive. In this work, we construct a wave-packet creation operator directly in the interacting theory to circumvent adiabatic evolution, taking advantage of resource-efficient schemes for ground-state preparation, such as variational quantum eigensolvers. By means of an ansatz for bound mesonic excitations in confining gauge theories, which is subsequently optimized using classical or quantum methods, we show that interacting mesonic wave packets can be created efficiently and accurately using digital quantum algorithms that we develop. Specifically, we obtain high-fidelity mesonic wave packets in the Z 2 and U(1) lattice gauge theories coupled to fermionic matter in 1+1 dimensions. Our method is applicable to both perturbative and non-perturbative regimes of couplings. The wave-packet creation circuit for the case of the Z 2 lattice gauge theory is built and implemented on the Quantinuum H1-1 trapped-ion quantum computer using 13 qubits and up to 308 entangling gates. The fidelities agree well with classical benchmark calculations after employing a simple symmetry-based noise-mitigation technique. This work serves as a step toward quantum computing scattering processes in quantum chromodynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions

When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) become the fundamental excitations in the system. The mixing between the light and matter characters modifies the photophysical and photochemical properties. Notably, it was reported that these polaritons can be employed to control photochemical reactions, charge and energy transfer, and other processes. In addition, according to recent studies, vibrational strong coupling can be employed to resonantly enhance the thermally-activated chemical reactions. In this work, a theoretical model and an efficient numerical method for studying the dynamics of molecules strongly interacting with quantum light are developed based on nonadiabatic excited-state molecular dynamics. The methodology was employed to study the cis-trans photoisomerization of a realistic molecule in a cavity. Numerical simulations demonstrate that the photochemical reactions can be controlled by tuning the properties of the cavity. In the calculated example, the isomerization is suppressed when polaritonic states develop a local minimum on the lower polaritonic state. Moreover, the observed reduction of isomerization is tunable via the photon energy and light-molecule coupling strength. However, the fluctuation in the transition dipole screens the effect of light-matter, which makes it harder to tune the photochemical properties via the coupling strength. These insights gained from this study suggest quantum control of photochemical reactions is possible by specially designed photonic or plasmonic cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗
DOE OSTI2020

K-Spin Hamiltonian for Quantum-Resolvable Markov Decision Processes

The Markov decision process is the mathematical formalization underlying the modern field of reinforcement learning when transition and reward functions are unknown. We derive a pseudo-Boolean cost function that is equivalent to a K-spin Hamiltonian representation of the discrete, finite, discounted Markov decision process with infinite horizon. This K-spin Hamiltonian furnishes a starting point from which to solve for an optimal policy using heuristic quantum algorithms such as adiabatic quantum annealing and the quantum approximate optimization algorithm on near-term quantum hardware. In arguing that the variational minimization of our Hamiltonian is approximately equivalent to the Bellman optimality condition for a prevalent class of environments we establish an interesting analogy with classical field theory. Along with proof-of-concept calculations to corroborate our formulation by simulated and quantum annealing against classical Q-Learning, we analyze the scaling of physical resources required to solve our Hamiltonian on quantum hardware.

Hamiltonian↗
DOE OSTI2016

Scaling of compressible magnetohydrodynamic turbulence in the fast solar wind

The role of compressible fluctuations in the energy cascade of fast solar wind turbulence is studied using a reduced form of an exact law derived recently for compressible isothermal magnetohydrodynamics and in situ observations from the THEMIS B/ARTEMIS P1 spacecraft. A statistical survey of the data revealed a turbulent energy cascade over a range of two decades of scales that is broader than the previous estimates made from an exact incompressible law. A term-by-term analysis of the compressible model reveals new insight into the role played by the compressible fluctuations in the energy cascade. The compressible fluctuations are shown to amplify by two to four times the turbulent cascade rate with respect to the incompressible model in ∼10% of the analyzed samples. This new estimated cascade rate is shown to provide the adequate energy dissipation required to account for the local heating of the non-adiabatic solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Particle transport in planetary magnetospheres

Particle energization in Earth's and Jupiter's magnetospheres is discussed. Understanding of the large scale magnetic and electric fields in which charged particles move is reviewed. Orbit theory in the adiabatic approximation is sketched. General conditions for adiabatic breakdown at each of three levels of periodicity are presented. High energy losses and lower energy sources argue for the existence of magnetospheric accelerations. Nonadiabatic acceleration processes are mentioned. Slow diffusive energization by particle interactions with electromagnetic fluctuations is outlined. This mechanism seems adequate at Earth but, operating alone, is unconvincing for Jupiter. Adding spatial diffusion in the radially distended Jovian magnetodisk may resolve the difficulty.

Birmingham, T. J.↗
NASA NTRS1990

Low-frequency ionization-driven instability of a discrete auroral arc model

The low-frequency (time scales of tens of seconds) dynamics of the auroral ionosphere differs from that of the nonauroral ionosphere by the presence of strong, unstable space- and time-dependent ionospheric ionization produced by precipitating auroral electrons. If recombination is relatively unimportant (as at high ionospheric heights), it is shown that, in general, transport processes cannot remove this ionization as fast as it is created, and no equilibrium is possible. These nonequilibrium phenomena are investigated in the context of a nonlinear adiabatic auroral model, which has previously been studied in static situations. A linearized local perturbation analysis is given of what amounts to a current-driven E x B gradient-drift instability with an ionization source, as well as some exact nonlinear solutions valid in a finite but limited spatial region. These solutions show continuing motion of auroral potential and plasma density, as the aurora tries to shift its ionization problems from one place to another. The analysis gives clues to the possibility of generation of chaos and of fine-scale spatial structure.

Cornwall, John M.↗
NASA NTRS2002

Self-Consistent Magnetosphere-Ionosphere Coupling and Associated Plasma Energization Processes

Magnetosphere-Ionosphere (MI) coupling and associated with this process electron and ion energization processes have interested scientists for decades and, in spite of experimental and theoretical research efforts, are still ones of the least well known dynamic processes in space plasma physics. The reason for this is that the numerous physical processes associated with MI coupling occur over multiple spatial lengths and temporal scales. One typical example of MI coupling is large scale ring current (RC) electrodynamic coupling that includes calculation of the magnetospheric electric field that is consistent with the ring current (RC) distribution. A general scheme for numerical simulation of such large-scale magnetosphere-ionosphere coupling processes has been presented earlier in many works. The mathematical formulation of these models are based on "modified frozen-in flux theorem" for an ensemble of adiabatically drifting particles in the magnetosphere. By tracking the flow of particles through the inner magnetosphere, the bounce-averaged phase space density of the hot ions and electrons can be reconstructed and the magnetospheric electric field can be calculated such that it is consistent with the particle distribution in the magnetosphere. The new a self-consistent ring current model has been developed that couples electron and ion magnetospheric dynamics with calculation of electric field. Two new features were taken into account in addition to the RC ions, we solve an electron kinetic equation in our model, self-consistently including these results in the solution. Second, using different analytical relationships, we calculate the height integrated ionospheric conductances as the function of precipitated high energy magnetospheric electrons and ions as produced by our model. This results in fundamental changes to the electric potential pattern in the inner magnetosphere, with a smaller Alfven boundary than previous potential formulations would predict but one consistent with recent satellite observations. This leads to deeper penetration of the plasma sheet ions and electrons into the inner magnetosphere and more effective ring current ions and electron energization.

Khazanov, G. V.↗
DOE OSTI2025

Post-inflationary enhancement of adiabatic perturbations in modular cosmology

We show that multi-field inflationary models with negligible turning in field space during inflation can lead to an effective sourcing of adiabatic from entropic perturbations afterthe end of inflation. We illustrate this general phenomenon with a detailed analysis of an inflationary model whose scalar potential is determined by modular invariance. Its entropic perturbations are frozen during inflation, but instead, they are converted into adiabatic perturbations in the first post-inflationary e-folds. The curvature power spectrum, giving rise to CMB fluctuations, reaches a novel and enhanced plateau in this process; we address the implications for the inflationary observables As , n s and r.

cosmological perturbation theory↗
DOE OSTI2017

SPIN FLIPPING SYSTEM IN THE JLEIC COLLIDER RING

The figure-8 JLEIC collider ring opens wide possibilities for manipulating proton and deuteron spin directions during an experiment. Using 3D spin rotators, one can, at the same time, efficiently control the polarization direction as well as the spin tune value. The 3D spin rotators allow one to arrange a system for reversals of the spin direction in all beam bunches during an experiment, i.e. a spin-flipping system. To preserve the polarization, one has to satisfy the condition of adiabatic change of the spin direction. When adjusting the polarization direction, one can stabilize the spin tune value, which completely eliminates resonant beam depolarization during the spin manipulation process. We provide the results of numerical modeling of a spin-flipping system in the JLEIC ion collider ring. The presented results demonstrate the feasibility of organizing a spin-flipping system using a 3D rotator. The figure-8 JLEIC collider provides a unique capability of doing high-precision experiments with polarized ion beams.

Kondratenko, A. M.↗
DOE OSTI2018

Ion bunch formation strategies for the JLEIC collider

An Electron-Ion Collider (EIC) has been proposed and supported as the next major nuclear physics facility in the United States, with very high design luminosities of 10^33 - 10^34 cm^-2 s^-1. The Jefferson Lab EIC concept, JLEIC, includes construction of a new ion beam accelerator complex. To achieve the required luminosity, the JLEIC ion collider requires unprecedentedly short ion bunches of 1 cm length at a high repetition frequency of 476 MHz. However, only much longer ion bunches are formed by the ion injector complex producing beams for the collider ring. Formation of short ion bunches from much longer ion bunches in this collider while limiting beam size growth is a fundamental challenge. This dissertation investigates several methods using longitudinal RF gymnastics to address this bunch formation challenge, including debunch/rebunch with barrier bucket manipulations and adiabatic bunch splitting. We discuss background of both methods, and show results of simulations that indicate that multiple adiabatic bunch splits are best suited to produce ion beam that satisfies the current JLEIC requirements. Adiabatic bunch splitting is also further optimized using genetic algorithms to find the optimum tradeoff between acceptable emittance growth and accelerator time necessary to perform the bunch formation process.

Gamage, Randika P.↗
NASA NTRS1981

Models of the earth's core

Combined inferences from seismology, high-pressure experiment and theory, geomagnetism, fluid dynamics, and current views of terrestrial planetary evolution lead to models of the earth's core with five basic properties. These are that core formation was contemporaneous with earth accretion; the core is not in chemical equilibrium with the mantle; the outer core is a fluid iron alloy containing significant quantities of lighter elements and is probably almost adiabatic and compositionally uniform; the more iron-rich inner solid core is a consequence of partial freezing of the outer core, and the energy release from this process sustains the earth's magnetic field; and the thermodynamic properties of the core are well constrained by the application of liquid-state theory to seismic and labroatory data.

Stevenson, D. J.↗
NASA NTRS1988

Influence of the equilibration process in supernova remnant shocks on their X-ray and coronal iron surface brightnesses

SNR model computation results have been obtained which indicate that the radial distribution of soft X-ray and forbidden coronal Fe surface brightnesses in adiabatic, middle-aged SNRs can be used as a basis of discrimination for whether the equilibration time is short or long, by comparison with the ionization time-scale. These models are based on a grid of Sedov-Taylor models with time-dependent, nonequilibrium collisional ionization of 13 chemical elements; the two extreme equilibration conditions assumed are T(ion) = T(e) and a Coulomb equilibration of ion and electron temperatures. The models are compared with data taken from X-ray images of the Cygnus Loop and Puppis A.

Jerius, D.↗
DOE OSTI2019

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + state of OH by molecular hydrogen

In this work, we have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global three-state diabatic representation of the potential energy surfaces and their couplings for the electronically nonadiabatic reaction OH* + H 2 → H 2 O + H, where * denotes electronic excitation to the A 2 Σ + state. To achieve sign consistency of the computed diabatic couplings, we developed a graphics processing unit-accelerated algorithm called the cluster-growing algorithm. Having obtained consistent signs of the diabatic couplings, we fit the diabatic matrix elements (which consist of the diabatic potentials and the diabatic couplings) to analytic representations. Adiabatic potential energy surfaces are generated by diagonalizing the 3 × 3 diabatic potential energy matrix. The comparisons between the fitted and computed diabatic matrix elements and between the originally computed adiabatic potential energy surfaces and those generated from the fits indicate that the current fit is accurate enough for dynamical studies, and it may be used for quantal or semiclassical dynamics calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Development of Steady-State and Dynamic Mass and Energy Constrained Neural Networks for Distributed Chemical Systems Using Noisy Transient Data

The paper presents the development of algorithms for mass and energy constrained neural network models that can exactly conserve the overall mass and energy of distributed chemical process systems, even though the noisy transient data used for optimal model training violate the same. In contrast to approximately satisfying mass and energy balance constraints of a system by soft penalization of objective function, algorithms have been developed for solving equality-constrained nonlinear optimization problems, thus providing the guarantee of exactly satisfying the system mass and energy conservation laws. For developing dynamic mass-energy constrained network models for distributed systems, hybrid series and parallel dynamic-static neural networks have been leveraged. The developed algorithms for solving both the training and forward problems are validated using both steady-state and dynamic data in the presence of various noise characteristics. The developed data-driven algorithms are flexible to exactly satisfy mass and energy balance constraints for dynamic chemical processes if the system holdup information is available. The proposed network structures and algorithms are applied to the development of data-driven lumped and distributed models of an adiabatic superheater/reheater system, a nonisothermal continuous stirred tank reactor, as well as an electrically heated plug-flow reactor system where one form of energy gets transformed to another. It has been observed that the mass-energy constrained neural networks yield a root mean squared error of <1% with respect to the system truth for the case studies evaluated in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Artifact identification in X-ray diffraction data using machine learning methods

In situ synchrotron high-energy X-ray powder diffraction (XRD) is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices ( e.g. battery materials) or in complex sample environments ( e.g. diamond anvil cells or syntheses reactors). An atomic structure of a material can be identified by its diffraction pattern along with a detailed analysis of the Rietveld refinement which yields rich information on the structure and the material, such as crystallite size, microstrain and defects. For in situ experiments, a series of XRD images is usually collected on the same sample under different conditions ( e.g. adiabatic conditions) yielding different states of matter, or is simply collected continuously as a function of time to track the change of a sample during a chemical or physical process. In situ experiments are usually performed with area detectors and collect images composed of diffraction patterns. For an ideal powder, the diffraction pattern should be a series of concentric Debye–Scherrer rings with evenly distributed intensities in each ring. For a realistic sample, one may observe different characteristics other than the typical ring pattern, such as textures or preferred orientations and single-crystal diffraction spots. Textures or preferred orientations usually have several parts of a ring that are more intense than the rest, whereas single-crystal diffraction spots are localized intense spots owing to diffraction of large crystals, typically >10 µm. In this work, an investigation of machine learning methods is presented for fast and reliable identification and separation of the single-crystal diffraction spots in XRD images. The exclusion of artifacts during an XRD image integration process allows a precise analysis of the powder diffraction rings of interest. When it is trained with small subsets of highly diverse datasets, the gradient boosting method can consistently produce high-accuracy results. The method dramatically decreases the amount of time spent identifying and separating single-crystal diffraction spots in comparison with the conventional method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report)

The goal of our research is to develop predictive theoretical methods, which can provide crucial quantitative data (e.g., rate constants, branching ratios, heats of formation), identify new channels, and refine reaction mechanisms. Specifically, we are developing tools for computational studies of spin-forbidden and non-adiabatic pathways of reactions relevant to combustion, and applying these tools to study electronic structure, reactions, and spectroscopy of open-shell and electronically excited species involved in these processes. In addition, we are applying the developed methodology to study excited-state processes relevant to photovoltaic applications. In this report, we provide a compilation of annual reports on this project.

74 ATOMIC AND MOLECULAR PHYSICS↗