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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Photodissociation dynamics of CH{sub 3}C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

In this work, we have first employed the combined quantum mechanics/molecular mechanics (QM/MM) method to study the photodissociation mechanism of thioacetic acid CH{sub 3}C(O)SH in the S{sub 1}, T{sub 1}, and S{sub 0} states in argon matrix. CH{sub 3}C(O)SH is treated quantum mechanically using the complete active space self-consistent field and complete active space second-order perturbation theory methods; argon matrix is described classically using Lennard-Jones potentials. We find that the C-S bond fission is predominant due to its small barriers of ca. 3.0 and 1.0 kcal/mol in the S{sub 1} and T{sub 1} states. It completely suppresses the nearby C—C bond fission. After the bond fission, the S{sub 1} radical pair of CH{sub 3}CO and SH can decay to the S{sub 0} and T{sub 1} states via internal conversion and intersystem crossing, respectively. In the S{sub 0} state, the radical pair can either recombine to form CH{sub 3}C(O)SH or proceed to form molecular products of CH{sub 2}CO and H{sub 2}S. We have further employed our recently developed QM/MM generalized trajectory-based surface-hopping method to simulate the photodissociation dynamics of CH{sub 3}C(O)SH. In 1 ps dynamics simulation, 56% trajectories stay at the Franck-Condon region; the S{sub 1} C—S bond fission takes place in the remaining 44% trajectories. Among all nonadiabatic transitions, the S{sub 1} → S{sub 0} internal conversion is major (55%) but the S{sub 1} → T{sub 1} intersystem crossing is still comparable and cannot be ignored, which accounts for 28%. Finally, we have found a radical channel generating the molecular products of CH{sub 2}CO and H{sub 2}S, which is complementary to the concerted molecular channel. The present work sets the stage for simulating photodissociation dynamics of similar thio-carbonyl systems in matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Chaos, complexity, and random matrices

Chaos and complexity entail an entropic and computational obstruction to describing a system, and thus are intrinsically difficult to characterize. In this paper, we consider time evolution by Gaussian Unitary Ensemble (GUE) Hamiltonians and analytically compute out-of-time-ordered correlation functions (OTOCs) and frame potentials to quantify scrambling, Haar-randomness, and circuit complexity. While our random matrix analysis gives a qualitatively correct prediction of the late-time behavior of chaotic systems, we find unphysical behavior at early times including an O(1) scrambling time and the apparent breakdown of spatial and temporal locality. The salient feature of GUE Hamiltonians which gives us computational traction is the Haar-invariance of the ensemble, meaning that the ensemble-averaged dynamics look the same in any basis. Motivated by this property of the GUE, we introduce k-invariance as a precise definition of what it means for the dynamics of a quantum system to be described by random matrix theory. Here,we envision that the dynamical onset of approximate k-invariance will be a useful tool for capturing the transition from early-time chaos, as seen by OTOCs, to late-time chaos, as seen by random matrix theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2016

Compact, Lightweight, Ceramic Matrix Composite (CMC) Based Acoustic Liners for Reducing Subsonic Jet Aircraft Engine Noise

Recent developments have reduced fan and jet noise contributions to overall subsonic aircraft jet-engine noise. Now, aircraft designers are turning their attention toward reducing engine core noise. The NASA Glenn Research Center and NASA Langley Research Center have teamed to investigate the development of a compact, lightweight acoustic liner based on oxide/oxide ceramic matrix composite (CMC) materials. The NASA team has built upon an existing oxide/oxide CMC sandwich structure concept that provides monotonal noise reduction. Oxide/oxide composites have good high temperature strength and oxidation resistance, which could allow them to perform as core liners at temperatures up to 1000C (1832F), and even higher depending on the selection of the composite constituents. NASA has initiated the evaluation of CMC-based liners that use cells of different lengths (variable-depth channels) or effective lengths to achieve broadband noise reduction. Reducing the overall liner thickness is also a major goal, to minimize the volume occupied by the liner. As a first step toward demonstrating the feasibility of our concepts, an oxide/oxide CMC acoustic testing article with different channel lengths was tested. Our approach, summary of test results, current status, and goals for the future are reported.

testing↗
NASA NTRS2009

Composite Silica Aerogels Opacified with Titania

A further improvement has been made to reduce the high-temperature thermal conductivities of the aerogel-matrix composite materials described in Improved Silica Aerogel Composite Materials (NPO-44287), NASA Tech Briefs, Vol. 32, No. 9 (September 2008), page 50. Because the contribution of infrared radiation to heat transfer increases sharply with temperature, the effective high-temperature thermal conductivity of a thermal-insulation material can be reduced by opacifying the material to reduce the radiative contribution. Therefore, the essence of the present improvement is to add an opacifying constituent material (specifically, TiO2 powder) to the aerogel-matrix composites.

Paik, Jon-Ah↗
DOE OSTI2016

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young’s modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young’s modulus of the Al matrix up to 77 % as compared to pure Al.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Chaos and random matrices in supersymmetric SYK

We use random matrix theory to explore late-time chaos in supersymmetric quantum mechanical systems. Motivated by the recent study of supersymmetric SYK models and their random matrix classification, we consider the Wishart-Laguerre unitary ensemble and compute the spectral form factors and frame potentials to quantify chaos and randomness. Compared to the Gaussian ensembles, we observe the absence of a dip regime in the form factor and a slower approach to Haar-random dynamics. Here we find agreement between our random matrix analysis and predictions from the supersymmetric SYK model, and discuss the implications for supersymmetric chaotic systems.

2D Gravity↗
NASA NTRS1983

Fracture behavior of unidirectional boron/aluminum composite laminates

An experiment was conducted to verify the results of mathematical models which predict the stresses and displacements of fibers and the amount of damage growth in a center-notched lamina as a function of the applied remote stress and the matrix and fiber material properties. A brittle lacquer coating was used to detect the yielding in the matrix while X-ray techniques were used to determine the number of broken fibers in the laminate. The notched strengths and the amounts of damage found in the specimens agree well with those predicted by the mathematical model. It is shown that the amount of damage and the crack opening displacement does not depend strongly on the number of plies in the laminate for a given notch width. By heat-treating certain laminates to increase the yield stress of the alumina matrix, the effect of different matrix properties on the fracture behavior was investigated. The stronger matrix is shown to weaken the notched laminate by decreasing the amount of matrix damage, thereby making the laminate more notch sensitive.

Goree, J. G.↗
NASA NTRS1986

Exact formulas for multipole moments using Slater-type molecular orbitals

A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

Jones, H. W.↗
NASA NTRS2009

Encoders for block-circulant LDPC codes

Methods and apparatus to encode message input symbols in accordance with an accumulate-repeat-accumulate code with repetition three or four are disclosed. Block circulant matrices are used. A first method and apparatus make use of the block-circulant structure of the parity check matrix. A second method and apparatus use block-circulant generator matrices.

Divsalar, Dariush↗
DOE OSTI2018

Myosin-IIA heavy chain phosphorylation on S1943 regulates tumor metastasis

Highlights: • pS1943 NMHC-IIA is detected in orthotopic tumors and metastatic lesions. • S1943E NMHC-IIA drives gelatin degradation and MMP9 secretion. • S1943E NMHC-IIA S1943E increases experimental metastasis in vivo. • NMHC-IIA S1943 phosphorylation regulates breast cancer invasion and metastasis. Nonmuscle myosin-IIA (NMHC-IIA) heavy chain phosphorylation has gained recognition as an important feature of myosin-II regulation. In previous work, we showed that phosphorylation on S1943 promotes myosin-IIA filament disassembly in vitro and enhances EGF-stimulated lamellipod extension of breast tumor cells. However, the contribution of NMHC-IIA S1943 phosphorylation to the modulation of invasive cellular behavior and metastasis has not been examined. Stable expression of phosphomimetic (S1943E) or non-phosphorylatable (S1943A) NMHC-IIA in breast cancer cells revealed that S1943 phosphorylation enhances invadopodia function, and is critical for matrix degradation in vitro and experimental metastasis in vivo. These studies demonstrate a novel link between NMHC-IIA S1943 phosphorylation, the regulation of extracellular matrix degradation and tumor cell invasion and metastasis.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1985

The accuracy of approximate solutions in the analysis of fracture of composites

This paper concerns the accuracy of three related mathematical models (developed by Hedgepeth, Eringen and Sendeckyj and Jones) used in the stress analysis and in fracture studies of continuous-fiber composites. These models have particular application in the investigation of fiber and matrix stresses in unidirectional composites in the region near a crack tip. The interest in such models is motivated by the desire to be able to simplify the equations of elasticity to the point that they can be solved in a relatively easy manner.

Goree, J. G.↗
NASA NTRS1985

The accuracy of approximate solutions in the analysis of fracture of composites

This paper concerns the accuracy of three related mathematical models (developed by Hedgepeth, Eringen and Sendeckyj and Jones) used in the stress analysis and in fracture studies of continuous-fiber composites. These models have particular application in the investigation of fiber and matrix stresses in unidirectional composites in the region near a crack tip. The interest in such models is motivated by the desire to be able to simplify the equations of elasticity to the point that they can be solved in a relatively easy manner.

Goree, J. G.↗
NASA NTRS2005

Hidden Identification on Parts: Magnetic Machine-Readable Matrix Symbols

All NASA parts have identification, usually expressed in terms of part number, serial number, and the like. In most cases, this identification is permanently marked directly on the part for tracking throughout its life cycle. NASA has developed a method for reading the matrix symbol through up to 15 mils (25 m) of paint (5 or 6 layers). This method of part identification involves coating selected patches on the objects with magnetic materials in matrix symbol patterns and reading the patterns by use of magneto-optical imaging equipment.

Schramm, Harry F.↗