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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The arbitrary‐order virtual element method for linear elastodynamics models: convergence, stability and dispersion‐dissipation analysis

Abstract We design the conforming virtual element method for the numerical approximation of the two‐dimensional elastodynamics problem. We prove stability and convergence of the semidiscrete approximation and derive optimal error estimates under h ‐ and p ‐refinement in both the energy and the L 2 norms. The performance of the proposed virtual element method is assessed on a set of different computational meshes, including nonconvex cells up to order four in the h ‐refinement setting. Exponential convergence is also experimentally observed under p ‐refinement. Finally, we present a dispersion‐dissipation analysis for both the semidiscrete and fully discrete schemes, showing that polygonal meshes behave as classical simplicial/quadrilateral grids in terms of dispersion‐dissipation properties.

Antonietti, Paola F.↗
DOE OSTI2020

The inversion formula and 6j symbol for 3d fermions

In this work we study the 6 j symbol of the 3 d conformal group for fermionic operators. In particular, we study 4-point functions containing two fermions and two scalars and also those with four fermions. By using weight-shifting operators and harmonic analysis for the Euclidean conformal group, we relate these spinning 6 j symbols to the simpler 6 j symbol for four scalar operators. As one application we use these techniques to compute 3 d mean field theory (MFT) OPE coefficients for fermionic operators. We then compute corrections to the MFT spectrum and couplings due to the inversion of a single operator, such as the stress tensor or a low-dimension scalar. These results are valid at finite spin and extend the perturbative large spin analysis to include non-perturbative effects in spin.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1988

Minimal Joule dissipation models of magnetospheric convection

This paper gives a topical review of theoretical models of magnetospheric convection based on the concept of minimal Joule dissipation. A two-dimensional slab model of the ionosphere featuring an enhanced conductivity auroral oval is used to compute high-latitude electric fields and currents. Mathematical methods used in the modeling include Fourier analysis, fast Fourier transforms, and variational calculus. Also, conformal transformations are introduced in the analysis, which enable the auroral oval to be represented as a nonconcentric, crescent-shaped figure. Convection patterns appropriate to geomagnetic quiet and disturbed conditions are computed, the differentiating variable being the relative amount of power dissipated in the magnetospheric ring current. When ring current dissipation is small, the convection electric field is restricted to high latitudes (shielding regime), and when it is large, a significant penetration of the field to low latitudes occurs, accompanied by an increase in the ratio of the region I current to the region 2 current.

Barbosa, D. D.↗
DOE OSTI2024

Level-set topology optimization with PDE generated conformal meshes

This paper presents a level-set topology optimization approach that uses conformal meshes for the analysis of the displacement field. The structure’s boundary is represented by the iso-contour of a level-set field discretized on a fixed background design mesh. The conformal mesh is updated for each design iteration via a PDE based mesh morphing process that identifies the set of facets in the background mesh that are homeomorphic to the boundary and relaxes the homeomorphic mesh to conform to the structure’s boundary and ensure high element quality. The conformal mesh allows for a more accurate computation of the response versus density and some level-set based methods which interpolate material properties using the volume fraction. Numerical examples illustrate the proposed approach by optimizing linear-elastic two- and three-dimensional structures, wherein insight into the performance of the mesh morphing process is provided. The examples also highlight the scalability of the approach.

42 ENGINEERING↗
DOE OSTI2023

The microwave spectra of the conformers of $\mathcal{n}$-butyl nitrate

We report the microwave spectrum of n-butyl nitrate was recorded in the 5 to 20 GHz frequency range using broadband chirp and narrowband pulse excitation molecular jet Fourier transform microwave spectrometers. A quantum chemistry structural analysis yielded thirteen stable conformers. Among them, the five most energetically stable conformers were observed in the experimental spectra. The most stable conformer features a butyl chain with an anti-gauche-anti conformation (AGA) where the γ-carbon atom is about 64° out of the nitrate plane. For this conformer, spectra of all 13 C and 15 N minor isotopologues could be measured. The conformer with a straight butyl chain (AAA), and three other conformers (GAA, GGA, and AGG) were also observed. Accurate rotational constants, centrifugal distortion constants, and 14 N nuclear quadrupole coupling constants could be deduced and compared to the theoretical values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Molecular Dynamics Free Energy Simulations Reveal the Mechanism for the Antiviral Resistance of the M66I HIV-1 Capsid Mutation

While drug resistance mutations can often be attributed to the loss of direct or solvent-mediated protein−ligand interactions in the drug-mutant complex, in this study we show that a resistance mutation for the picomolar HIV-1 capsid (CA)-targeting antiviral (GS-6207) is mainly due to the free energy cost of the drug-induced protein side chain reorganization in the mutant protein. Among several mutations, M66I causes the most suppression of the GS-6207 antiviral activity (up to ~84,000-fold), and only 83- and 68-fold reductions for PF74 and ZW-1261, respectively. To understand the molecular basis of this drug resistance, we conducted molecular dynamics free energy simulations to study the structures, energetics, and conformational free energy landscapes involved in the inhibitors binding at the interface of two CA monomers. To minimize the protein−ligand steric clash, the I66 side chain in the M66I−GS-6207 complex switches to a higher free energy conformation from the one adopted in the apo M66I. In contrast, the binding of GS-6207 to the wild-type CA does not lead to any significant M66 conformational change. Based on an analysis that decomposes the absolute binding free energy into contributions from two receptor conformational states, it appears that it is the free energy cost of side chain reorganization rather than the reduced protein−ligand interaction that is largely responsible for the drug resistance against GS-6207.

Sun, Qinfang (ORCID:0000000173621543)↗
DOE OSTI2026

Solubilization of PET in binary mixtures of HFIP and DCM

The dissolution of polyethylene terephthalate (PET) is a critical step for a solvent-based process, yet it typically requires highly corrosive or toxic solvents. Here, we investigate the solubilization and conformational behavior of PET in binary mixtures of hexafluoro-2-propanol (HFIP) and dichloromethane (DCM) as a strategy to reduce HFIP usage while maintaining effective dissolution. Small-angle neutron scattering (SANS) measurements reveal that PET remains molecularly dissolved in HFIP/DCM mixtures up to 50 vol% DCM. Analysis of PET chain conformations shows a transition from Gaussian behavior at low HFIP fractions to more swollen chains at intermediate compositions, accompanied by a counter-intuitive minimum in the radius of gyration at 50% HFIP. Complementary SANS measurements of the binary solvents demonstrate that compositional heterogeneity is maximized at this same solvent composition, suggesting a direct coupling between solvent microstructure and polymer dimensions. Molecular dynamics simulations corroborate the experimental findings, revealing solvent domain formation, preferential solvation of PET by HFIP, and a “caging” effect arising from solvent heterogeneity that leads to polymer coil compaction. Together, these results provide molecular-level insight into polymer behavior in mixed solvent systems and establish HFIP/DCM mixtures as a promising, more sustainable solvent platform for the PET post-process.

Arifuzzaman, Arif [ORNL]↗
NASA NTRS1976

Conformal coordinates associated with uniformly accelerated motion

Specific problems in the theory of relativity are often simplified by an appropriate choice of the coordinate system. Restricted conformal coordinates provide an especially simple analysis of motion with uniform acceleration, known as hyperbolic motion. Conformal coordinates x', t' may be obtained from Cartesian coordinates x, t by the transformation x'+ct'=F(x+ct) and x'-ct'=G(x-ct), where c is the velocity of light. A variable motion of the x' system is determined by the choice of the functions F and G.

Jones, R. T.↗
NASA NTRS1999

Alterations of p53 in tumorigenic human bronchial epithelial cells correlate with metastatic potential

The cellular and molecular mechanisms of radiation-induced lung cancer are not known. In the present study, alterations of p53 in tumorigenic human papillomavirus-immortalized human bronchial epithelial (BEP2D) cells induced by a single low dose of either alpha-particles or 1 GeV/nucleon (56)Fe were analyzed by PCR-single-stranded conformation polymorphism (SSCP) coupled with sequencing analysis and immunoprecipitation assay. A total of nine primary and four secondary tumor cell lines, three of which were metastatic, together with the parental BEP2D and primary human bronchial epithelial (NHBE) cells were studied. The immunoprecipitation assay showed overexpression of mutant p53 proteins in all the tumor lines but not in NHBE and BEP2D cells. PCR-SSCP and sequencing analysis found band shifts and gene mutations in all four of the secondary tumors. A G-->T transversion in codon 139 in exon 5 that replaced Lys with Asn was detected in two tumor lines. One mutation each, involving a G-->T transversion in codon 215 in exon 6 (Ser-->lle) and a G-->A transition in codon 373 in exon 8 (Arg-->His), was identified in the remaining two secondary tumors. These results suggest that p53 alterations correlate with tumorigenesis in the BEP2D cell model and that mutations in the p53 gene may be indicative of metastatic potential.

Non-NASA Center↗
NASA NTRS1980

A computer program for the design and analysis of low-speed airfoils

A conformal mapping method for the design of airfoils with prescribed velocity distribution characteristics, a panel method for the analysis of the potential flow about given airfoils, and a boundary layer method have been combined. With this combined method, airfoils with prescribed boundary layer characteristics can be designed and airfoils with prescribed shapes can be analyzed. All three methods are described briefly. The program and its input options are described. A complete listing is given as an appendix.

Eppler, R.↗
DOE OSTI2021

Morphology and Dynamics of Bottlebrush Polymers

This thesis makes significant advances to the understanding of bottlebrush polymers. While bottlebrushes have received much attention due to the recent discovery of their unprecedented properties, including supersoftness, ultra-low viscosity, and hyperelasticity, this thesis is the first fundamental investigation at the molecular level that comprises structure and dynamics. Neutron scattering experiments, detailed within, reveal spherical or cylindrical shapes, instead of a random coil conformation. Another highlight is the analysis of the fast dynamics at the sub nm-length scale. The combination of three neutron spectrometers and the development of a new analysis technique enabled the calculation of the mean-square displacement over seven orders of magnitude in time scale. This unprecedented result can be applied to a broad class of samples, including polymers and other materials. The thesis is accessible to scientists from other fields, provides the reader with easily understandable guidelines for applying this analysis to other materials, and has the potential to make a significant impact on the analysis of neutron scattering data.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Subsonic natural-laminar-flow airfoils

An account is given of the development history of natural laminar-flow (NLF) airfoil profiles under guidance of an experimentally well-verified theoretical method for the design of airfoils suited to virtually all subcritical applications. This method, the Eppler Airfoil Design and Analysis Program, contains a conformal-mapping method for airfoils having prescribed velocity-distribution characteristics, as well as a panel method for the analysis of potential flow about given airfoils and a boundary-layer method. Several of the NLF airfoils thus obtained are discussed.

Somers, Dan M.↗
DOE OSTI2021

BPS Wilson loop in $\mathcal{N}$ = 2 superconformal SU(N) “orientifold” gauge theory and weak-strong coupling interpolation

We consider the expectation value \( \left\langle \mathcal{W}\right\rangle \) of the circular BPS Wilson loop in \( \mathcal{N} \) = 2 superconformal SU( N ) gauge theory containing a vector multiplet coupled to two hypermultiplets in rank-2 symmetric and antisymmetric representations. This theory admits a regular large N expansion, is planar-equivalent to \( \mathcal{N} \) = 4 SYM theory and is expected to be dual to a certain orbifold/orientifold projection of AdS 5 × S 5 superstring theory. On the string theory side \( \left\langle \mathcal{W}\right\rangle \) is represented by the path integral expanded near the same AdS 2 minimal surface as in the maximally supersymmetric case. Following the string theory argument in [5], we suggest that as in the \( \mathcal{N} \) = 4 SYM case and in the \( \mathcal{N} \) = 2 SU( N ) × SU( N ) superconformal quiver theory discussed in [19], the coefficient of the leading non-planar 1/ N 2 correction in \( \left\langle \mathcal{W}\right\rangle \) should have the universal λ 3/2 scaling at large ’t Hooft coupling. We confirm this prediction by starting with the localization matrix model representation for \( \left\langle \mathcal{W}\right\rangle \) . We complement the analytic derivation of the λ 3/2 scaling by a numerical high-precision resummation and extrapolation of the weak-coupling expansion using conformal mapping improved Padé analysis.

1/N Expansion↗
DOE OSTI2024

New horizons in the holographic conformal phase transition

Abstract We describe 5D dynamical cosmological solutions of the stabilized holographic dilaton and their role in completion of the conformal phase transition. This analysis corresponds, via the AdS/CFT dictionary, to a study of out-of-equilibrium dynamics where trajectories of the dilaton do not depend solely on thermodynamic quantities in the early universe, but have sensitivity also to initial conditions. Unlike the well-studied thermal transition, which requires quantum tunneling of an infrared brane through the surface of an AdS-Schwarzschild horizon, our approach instead invokes an early epoch in which the cosmology is fully 5-dimensional, with highly relativistic brane motion and with Rindler horizons obscuring the infrared brane at early times. In this context, we demonstrate the existence of a large class of natural initial conditions that seed trajectories where the brane simply passes through the Rindler horizon and into the basin of attraction of the stabilized dilaton potential. This corresponds to successful completion of the phase transition without sacrificing perturbativity of the 5D theory.

Physics↗