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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↗
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↗
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 OSTI2024

Dartmouth Theory Group: The Physics of the Universe

1. What were the major goals of the project? Under this project, the senior investigator Robert Caldwell (PI) conducted research that addresses outstanding problems in cosmology. This project built on the PI’s ongoing research program in dark energy and cosmic acceleration, cosmology as a probe of fundamental physics, and new gravitational phenomena. Other faculty conducting research under this project were: Stephon Alexander, Marcelo Gleiser, and Devin Walker. Specific results have included predictions of new physics that informs and helps guide Cosmic Frontier observational probes of dark energy, dark matter, and CMB probes pursuing B-mode polarization. 2. What was accomplished under these goals? The project accomplished the primary goals: to extend the state of knowledge of dark energy, inflation, and the phases of the early Universe; to identify new observations and measurements that may help identify the underlying physics of the cosmos; to develop new analysis techniques that enhance the value of exist

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Non-invertible symmetries in finite-group gauge theory

We investigate the invertible and non-invertible symmetries of topological finite-group gauge theories in general spacetime dimensions, where the gauge group can be abelian or non-abelian. We focus in particular on the 0-form symmetry. The gapped domain walls that generate these symmetries are specified by boundary conditions for the gauge fields on either side of the wall. We investigate the fusion rules of these symmetries and their action on other topological defects including the Wilson lines, magnetic fluxes, and gapped boundaries. We illustrate these constructions with various novel examples, including non-invertible electric-magnetic duality symmetry in 3+1d \mathbb{Z}_2 ℤ 2 gauge theory, and non-invertible analogs of electric-magnetic duality symmetry in non-abelian finite-group gauge theories. In particular, we discover topological domain walls that obey Fibonacci fusion rules in 2+1d gauge theory with dihedral gauge group of order 8. We also generalize the Cheshire string defect to analogous defects of general codimensions and gauge groups and show that they form a closed fusion algebra.

Córdova, Clay↗