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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning

A molecular-level understanding of lignin structures and bond dissociation energies could facilitate depolymerization technologies. Still, this information is currently limited due to the lack of databases and the simplification of surrogate models. Here, substitution effects on seven common linkages in lignin polymers are systematically investigated. An automated reaction network generator is employed to create a database of structures. A new group additivity (GA) model based on principal component analysis (PCA) descriptors is introduced and trained on gas-phase density functional theory data of 4100 species at the M06-2X/6-311++G(d,p) level. Hydrogen bonds, local steric, and nonaromatic ring contributions are also incorporated. Lastly, we improve the accuracy of the group additivity model to reach the G4 theory by computing a data set of 770 species at this level and using a data fusion approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Predictable third harmonic generation in GaAs metasurfaces through group theory inverse design of meta-atoms

Here we report the group theory-based inverse design of meta-atoms for a dielectric metasurface in GaAs with predictable optical linear response and third harmonic generation (THG). Six sharp Fano resonances have been observed with a corresponding polarization dependence as predicted by group theory and the meta-atom’s symmetry in the D2h point group. THG has been observed for two modes under x-polarization excitation and one mode for y-polarization, in agreement with theoretical symmetry predictions. The polarization-dependent THG aspect ratio was observed to reach as high as 108. Through strategic structural or symmetry-preserving perturbations, it was shown that the THG can be enhanced or reduced by a factor of 7. The highest THG conversion efficiency was estimated to be 3.1×10-7 at the pump intensity of 1.51 MW/cm2. This high THG conversion efficiency indicates that our group theory approach to modal engineering opens a new path towards optical nonlinearity tuning in dielectric metasurfaces.

Aoueille, Andrew↗
NASA NTRS1988

Renormalization-group theory for the eddy viscosity in subgrid modeling

Renormalization-group theory is applied to incompressible three-dimensional Navier-Stokes turbulence so as to eliminate unresolvable small scales. The renormalized Navier-Stokes equation now includes a triple nonlinearity with the eddy viscosity exhibiting a mild cusp behavior, in qualitative agreement with the test-field model results of Kraichnan. For the cusp behavior to arise, not only is the triple nonlinearity necessary but the effects of pressure must be incorporated in the triple term. The renormalized eddy viscosity will not exhibit a cusp behavior if it is assumed that a spectral gap exists between the large and small scales.

Zhou, YE↗
DOE OSTI2019

Deformation pathway and defect generation in crystals: a combined group theory and graph theory description

The generation and motion of crystalline defects during plastic deformation are critical processes that determine the mechanical properties of a crystal. The types of defect generated are not only related to the symmetry of a crystal but also associated with the symmetry-breaking process during deformation. Proposed here is a new mathematical framework to capture the intrinsic coupling between crystal symmetry and deformation-induced symmetry breaking. Using a combination of group theory and graph theory, a general approach is demonstrated for the systematic determination of the types of crystalline defect induced by plastic deformation, through the construction of a crystal deformation group and a deformation pathway graph. The types of defect generated in the deformation of a face-centered cubic crystal are analyzed through the deformation pathway graph and compared with experimental observations.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Application of renormalization group theory to the large-eddy simulation of transitional boundary layers

An eddy viscosity model based on the renormalization group theory of Yakhot and Orszag (1986) is applied to the large-eddy simulation of transition in a flat-plate boundary layer. The simulation predicts with satisfactory accuracy the mean velocity and Reynolds stress profiles, as well as the development of the important scales of motion. The evolution of the structures characteristic of the nonlinear stages of transition is also predicted reasonably well.

Piomelli, Ugo↗
DOE OSTI2013

Kinetic models of two-dimensional plane and axially symmetric current sheets: Group theory approach

In this paper, we present new class of solutions of Grad-Shafranov-like (GS-like) equations, describing kinetic plane and axially symmetric 2D current sheets. We show that these equations admit symmetry groups only for Maxwellian and {kappa}-distributions of charged particles. The admissible symmetry groups are used to reduce GS-like equations to ordinary differential equations for invariant solutions. We derive asymptotes of invariant solutions, while invariant solutions are found analytically for the {kappa}-distribution with {kappa}=7/2. We discuss the difference of obtained solutions from equilibria widely used in other studies. We show that {kappa} regulates the decrease rate of plasma characteristics along the current sheet and determines the spatial distribution of magnetic field components. The presented class of plane and axially symmetric (disk-like) current sheets includes solutions with the inclined neutral plane.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Random Crystal Field in a Mixed Spin S = 1/2 and S = 3/2 Ising Model by Renormalization Group Theory

In this work, we study the Ising model with mixed spins S = 1/2 and S = 3/2 on the hypercubic lattice and the random crystal field at the sublattice with S = 3/2 described by a two peaks law. To achieve this, we use an approximation of position space renormalization group (PSRG) namely Migdal-Kadanoff in which we use both the free energy derivative and the flow in the parameter space of the Hamiltonian. For all values of the random probability, the critical behavior is determined via the critical exponents at the second-order fixed points while at low temperatures; the discontinuities of the of the free energy derivative provide the positions of the first-order transitions. The introduction of a minimal amount of disorder causes a change in the phase diagram showing the relevance of disorder for d = 2 and d = 3. The second-order transition remains always with the same critical exponents as those of the pure model, and a new first-order transition appears at very low temperature. Also, a comparison with other similar works is given.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The construction of arbitrary order ERKN methods based on group theory for solving oscillatory Hamiltonian systems with applications

In general, extended Runge–Kutta–Nyström (ERKN) methods are more effective than traditional Runge–Kutta–Nyström (RKN) methods in dealing with oscillatory Hamiltonian systems. However, the theoretical analysis for ERKN methods, such as the order conditions, the symplectic conditions and the symmetric conditions, becomes much more complicated than that for RKN methods. Therefore, it is a bottleneck to construct high-order ERKN methods efficiently. In this paper, we first establish the ERKN group Ω for ERKN methods and the RKN group G for RKN methods, respectively. We then rigorously show that ERKN methods are a natural extension of RKN methods, that is, there exists an epimorphism η of the ERKN group Ω onto the RKN group G. This epimorphism gives a global insight into the structure of the ERKN group by the analysis of its kernel and the corresponding RKN group G. Meanwhile, we establish a particular mapping φ of G into Ω so that each image element is an ideal representative element of the congruence class in Ω. Furthermore, an elementary theoretical analysis shows that this map φ can preserve many structure-preserving properties, such as the order, the symmetry and the symplecticity. From the epimorphism η together with its section φ, we may gain knowledge about the structure of the ERKN group Ω via the RKN group G. In light of the theoretical analysis of this paper, we obtain high-order structure-preserving ERKN methods in an effective way for solving oscillatory Hamiltonian systems. Numerical experiments are carried out and the results are very promising, which strongly support our theoretical analysis presented in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Complete spectrum of the infinite-U Hubbard ring using group theory

We present a full analytical solution of the multiconfigurational strongly correlated mixed-valence problem corresponding to the N-Hubbard ring filled with N−1 electrons, and infinite on-site repulsion. While the eigenvalues and the eigenstates of the model are known already, analytical determination of their degeneracy is presented here for the first time. The full solution, including degeneracy count, is achieved for each spin configuration by mapping the Hubbard model into a set of Hückel-annulene problems for rings of variable size. The number and size of these effective Hückel annulenes, both crucial to obtain Hubbard states and their degeneracy, are determined by solving a well-known combinatorial enumeration problem, the necklace problem for N−1 beads and two colors, within each subgroup of the C{sub N−1} permutation group. Symmetry-adapted solution of the necklace enumeration problem is finally achieved by means of the subduction of coset representation technique [S. Fujita, Theor. Chim. Acta 76, 247 (1989)], which provides a general and elegant strategy to solve the one-hole infinite-U Hubbard problem, including degeneracy count, for any ring size. The proposed group theoretical strategy to solve the infinite-U Hubbard problem for N−1 electrons is easily generalized to the case of arbitrary electron count L, by analyzing the permutation group C{sub L} and all its subgroups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Renormalization Group Theory of Bolgiano Scaling in Boussinesq Turbulence

Bolgiano scaling in Boussinesq turbulence is analyzed using the Yakhot-Orszag renormalization group. For this purpose, an isotropic model is introduced. Scaling exponents are calculated by forcing the temperature equation so that the temperature variance flux is constant in the inertial range. Universal amplitudes associated with the scaling laws are computed by expanding about a logarithmic theory. Connections between this formalism and the direct interaction approximation are discussed. It is suggested that the Yakhot-Orszag theory yields a lowest order approximate solution of a regularized direct interaction approximation which can be corrected by a simple iterative procedure.

Rubinstein, Robert↗