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At least 487 records · Page 27

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DOE OSTI2020

Entanglement Hamiltonian of Many-Body Dynamics in Strongly Correlated Systems

A powerful perspective in understanding nonequilibrium quantum dynamics is through the time evolution of its entanglement content. Yet apart from a few guiding principles for the entanglement entropy,to date, much less is known about the refined characteristics of entanglement propagation. In this paper we unveil signatures of the entanglement evolving and information propagating out of equilibrium, from the view of the entanglement Hamiltonian. We investigate quantum quench dynamics of prototypical Bose-Hubbard model using state-of-the-art numerical technique combined with conformal field theory. Before reaching equilibrium, it is found that a current operator emerges in the entanglement Hamiltonian, implying that entanglement spreading is carried by particle flow. In the long-time limit the subsystem enters a steady phase, evidenced by the dynamic convergence of the entanglement Hamiltonian to the expectation of a thermal ensemble. Importantly, the entanglement temperature in steady state is spatially independent,which provides an intuitive trait of equilibrium. These findings not only provide crucial information on how equilibrium statistical mechanics emerges in many-body dynamics, but also add a tool to exploring quantum dynamics from the perspective of the entanglement Hamiltonian.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Monte Carlo applications to acoustical field solutions

The Monte Carlo technique is proposed for the determination of the acoustical pressure-time history at chosen points in a partial enclosure, the central idea of this technique being the tracing of acoustical rays. A statistical model is formulated and an algorithm for pressure is developed, the conformity of which is examined by two approaches and is shown to give the known results. The concepts that are developed are applied to the determination of the transient field due to a sound source in a homogeneous medium in a rectangular enclosure with perfect reflecting walls, and the results are compared with those presented by Mintzer based on the Laplace transform approach, as well as with a normal mode solution.

Haviland, J. K.↗

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.↗

NASA NTRS1996

There aren't Non-Standard Solutions for the Braid Group Representations of the QYBE Associated with 10-D Representations of SU(4)

It is well known that the quantum Yang-Baxter equations (QYBE) play an important role in various theoretical and mathematical physics, such as completely integrable system in (1 + 1)-dimensions, exactly solvable models in statistical mechanics, the quantum inverse scattering method and the conformal field theories in 2-dimensions. Recently, much remarkable progress has been made in constructing the solutions of the QYBE associated with the representations of lie algebras. It is shown that for some cases except the standard solutions, there also exist new solutions, but the others have not non-standard solutions. In this paper by employing the weight conservation and the diagrammatic techniques we show that the solution associated with the 10-D representations of SU (4) are standard alone.

Yijun, Huang↗

NASA NTRS1996

Integration of the White Sands Complex into a Wide Area Network

The NASA White Sands Complex (WSC) satellite communications facility consists of two main ground stations, an auxiliary ground station, a technical support facility, and a power plant building located on White Sands Missile Range. When constructed, terrestrial communication access to these facilities was limited to copper telephone circuits. There was no local or wide area communications network capability. This project incorporated a baseband local area network (LAN) topology at WSC and connected it to NASA's wide area network using the Program Support Communications Network-Internet (PSCN-I). A campus-style LAN is configured in conformance with the International Standards Organization (ISO) Open Systems Interconnect (ISO) model. Ethernet provides the physical and data link layers. Transmission Control Protocol and Internet Protocol (TCP/IP) are used for the network and transport layers. The session, presentation, and application layers employ commercial software packages. Copper-based Ethernet collision domains are constructed in each of the primary facilities and these are interconnected by routers over optical fiber links. The network and each of its collision domains are shown to meet IEEE technical configuration guidelines. The optical fiber links are analyzed for the optical power budget and bandwidth allocation and are found to provide sufficient margin for this application. Personal computers and work stations attached to the LAN communicate with and apply a wide variety of local and remote administrative software tools. The Internet connection provides wide area network (WAN) electronic access to other NASA centers and the world wide web (WWW). The WSC network reduces and simplifies the administrative workload while providing enhanced and advanced inter-communications capabilities among White Sands Complex departments and with other NASA centers.

Boucher, Phillip Larry↗

NASA NTRS1996

Composite Panel Postbuckling Behavior and General Model of Joints in Composite Structures

The present paper is a final technical report on the research programme NCCW-73 accomplished within co-operation between NASA of the USA and GOSKOMOBORONPROM of Russia in the field of aeronautics. The report contains basic results of studies in two areas, 'Analysis of postbuckling behavior of composite panels' and 'Development of general model of joints in composite structures'; these results were obtained in conformity with requirements of NCCW-73. In addition, consideration is given to some related issues, and proposals for further studies are formulated.

Zamula, G. N.↗

DOE OSTI2021

Coaction and double-copy properties of configuration-space integrals at genus zero

We investigate configuration-space integrals over punctured Riemann spheres from the viewpoint of the motivic Galois coaction and double-copy structures generalizing the Kawai-Lewellen-Tye (KLT) relations in string theory. For this purpose, explicit bases of twisted cycles and cocycles are worked out whose orthonormality simplifies the coaction. We present methods to efficiently perform and organize the expansions of configuration-space integrals in the inverse string tension α' or the dimensional-regularization parameter ϵ of Feynman integrals. Generating-function techniques open up a new perspective on the coaction of multiple polylogarithms in any number of variables and analytic continuations in the unintegrated punctures. We present a compact recursion for a generalized KLT kernel and discuss its origin from intersection numbers of Stasheff polytopes and its implications for correlation functions of two-dimensional conformal field theories. We find a non-trivial example of correlation functions in (p, 2) minimal models, which can be normalized to become uniformly transcendental in the p → ∞ limit.

Conformal Field Theory↗

NASA NTRS1987

Geometrical analysis of Cys-Cys bridges in proteins and their prediction from incomplete structural information

Analysis of C-alpha atom positions from cysteines involved in disulphide bridges in protein crystals shows that their geometric characteristics are unique with respect to other Cys-Cys, non-bridging pairs. They may be used for predicting disulphide connections in incompletely determined protein structures, such as low resolution crystallography or theoretical folding experiments. The basic unit for analysis and prediction is the 3 x 3 distance matrix for Cx positions of residues (i - 1), Cys(i), (i +1) with (j - 1), Cys(j), (j + 1). In each of its columns, row and diagonal vector--outer distances are larger than the central distance. This analysis is compared with some analytical models.

NASA Discipline Exobiology↗

NASA NTRS2003

Crystal structures of pinoresinol-lariciresinol and phenylcoumaran benzylic ether reductases and their relationship to isoflavone reductases

Despite the importance of plant lignans and isoflavonoids in human health protection (e.g. for both treatment and prevention of onset of various cancers) as well as in plant biology (e.g. in defense functions and in heartwood development), systematic studies on the enzymes involved in their biosynthesis have only recently begun. In this investigation, three NADPH-dependent aromatic alcohol reductases were comprehensively studied, namely pinoresinol-lariciresinol reductase (PLR), phenylcoumaran benzylic ether reductase (PCBER), and isoflavone reductase (IFR), which are involved in central steps to the various important bioactive lignans and isoflavonoids. Of particular interest was in determining how differing regio- and enantiospecificities are achieved with the different enzymes, despite each apparently going through similar enone intermediates. Initially, the three-dimensional x-ray crystal structures of both PLR_Tp1 and PCBER_Pt1 were solved and refined to 2.5 and 2.2 A resolutions, respectively. Not only do they share high gene sequence similarity, but their structures are similar, having a continuous alpha/beta NADPH-binding domain and a smaller substrate-binding domain. IFR (whose crystal structure is not yet obtained) was also compared (modeled) with PLR and PCBER and was deduced to have the same overall basic structure. The basis for the distinct enantio-specific and regio-specific reactions of PCBER, PLR, and IFR, as well as the reaction mechanism and participating residues involved (as identified by site-directed mutagenesis), are discussed.

NASA Discipline Plant Biology↗

NASA NTRS1978

Computed and observed ocean topography - A comparison

The Goddard Space Flight Center's latest Gravity Earth Model, GEM-8, was used to construct a static sea surface. Such a surface corresponds to the surface of an ocean without the time-varying effects of atmospheric pressure, surface wind friction, tides, and currents. It conforms to a surface dictated by the earth's gravitational and rotational forces. The sea surface model is the result of analyzing more than 500,000 satellite observations together with about 1600 5 deg x 5 deg and about 38,000 1 deg x 1 deg surface gravity anomalies. Preliminary comparisons between the computed and measured sea surface topography indicate that they agree quite well and differ by less than 1 m in many places including the Atlantic test area. Sea-surface features such as undulations caused by trenches and ridges are clearly and accurately detectable. The use of altimeter data for orbit computation reduces the uncertainty of the spacecraft height and thus the errors of the sea-surface topography.

Vonbun, F. O.↗

NASA NTRS2018

Combining Progressive Nodal Release with the Virtual Crack Closure Technique to Model Fatigue Delamination Growth Without Re-Meshing

The present work summarizes an approach to model mixed-mode 3D fatigue crack growth using the Virtual Crack Closure Technique (VCCT) without requiring re-meshing. It is demonstrated that the proposed approach can be used to simulate crack shapes that do not conform to the underlying mesh. The proposed approach relies solely on Paris Law characterization data to model delamination growth. Growth is determined as a post-processing step at the end of each increment, and hence no convergence issues associated with the progressive nodal release are encountered. This approach can be readily applied using standard solid element formulations and is implemented via an interface user element in Abaqus/Standard.

Carvalho, N. V. De↗

DOE OSTI2023

Structural insights into redox signal transduction mechanisms in the control of nitrogen fixation by the NifLA system

NifL is a conformationally dynamic flavoprotein responsible for regulating the activity of the σ 54 -dependent activator NifA to control the transcription of nitrogen fixation (nif) genes in response to intracellular oxygen, cellular energy, or nitrogen availability. The NifL-NifA two-component system is the master regulatory system for nitrogen fixation. NifL serves as a sensory protein, undergoing signal-dependent conformational changes that modulate its interaction with NifA, forming the NifL–NifA complex, which inhibits NifA activity in conditions unsuitable for nitrogen fixation. While NifL-NifA regulation is well understood, these conformationally flexible proteins have eluded previous attempts at structure determination. In work described here, we advance a structural model of the NifL dimer supported by a combination of scattering techniques and mass spectrometry (MS)-coupled structural analyses that report on the average structure in solution. Using a combination of small angle X-ray scattering-derived electron density maps and MS-coupled surface labeling, we investigate the conformational dynamics responsible for NifL oxygen and energy responses. Our results reveal conformational differences in the structure of NifL under reduced and oxidized conditions that provide the basis for a model for modulating NifLA complex formation in the regulation of nitrogen fixation in response to oxygen in the model diazotroph,Azotobacter vinelandii.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1997

Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations

The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.

Jaffe, Richard↗

DOE OSTI2021

Tunable Atomic Layer Deposition into Ultra-High-Aspect-Ratio (>60000:1) Aerogel Monoliths Enabled by Transport Modeling

Atomic layer deposition (ALD) modification of ultra-high-aspect-ratio structures (>10,000:1) is a powerful platform with applications in catalysis, filtration, and energy conversion. However, the deposition of conformal and tunable ALD coatings at these aspect ratios remains challenging, resulting in empirical tradeoffs between precursor utilization and reaction time. Here, we demonstrate tunable control of the ALD infiltration depth into an aerogel monolith (AM) and develop a reaction-diffusion model to accurately describe the coating process. Specifically, we investigate the ALD exposure time and precursor dose needed to conformally coat a silica AM with pore sizes of ~20 nm, a monolith thickness of ~2.5 mm, and aspect ratios exceeding 60,000:1. We demonstrate complete infiltration into the AM, which is quantified by elemental mapping. A reaction-diffusion model is developed, which accounts for multiple doses and precursor depletion in the ALD chamber during an exposure step. The experimentally validated model enables the prediction and tuning of infiltration depth into a tortuous, high-aspect-ratio structure such as an AM, allowing for the synthesis of rationally designed material architectures. Additionally, the model allows for co-optimization of the total deposition time and percentage of unreacted precursor, which are important for the manufacturability and sustainability of ALD processing. Lastly, we demonstrate that ultra-thin ALD Al 2 O 3 coatings can be used to stabilize silica AMs against structural degradation under high-temperature annealing conditions (700-800 °C), by limiting changes in surface area and monolith volume. As a result, this improved high-temperature stability has implications for numerous aerogel applications, including catalysis and thermal insulation.

14 SOLAR ENERGY↗

DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

History Matching and Prediction of a Polymer Flood Pilot in Heavy Oil Reservoir on Alaska North Slope

The first-ever polymer flood pilot to enhance heavy oil recovery on Alaska North Slope is ongoing. After more than 3 years of polymer injection, significant benefit has been observed from the decrease in water cut from 65% to less than 15% in the project producers. The primary objective of this study is to develop a robust history-matched reservoir simulation model capable of predicting future polymer flood performance. In this work, the reservoir simulation model has been developed based on the geological model and available reservoir and fluid data. In particular, four high transmissibility strips were introduced to connect the injector-producer well pairs, simulating short-circuiting flow behavior that can be explained by viscous fingering and reproducing the water cut history. The strip transmissibilities were manually tuned to improve the history matching results during the waterflooding and polymer flooding periods, respectively. It has been found that higher strip transmissibilities match the sharp water cut increase very well in the waterflooding period. Then the strip transmissibilities need to be reduced with time to match the significant water cut reduction. The viscous fingering effect in the reservoir during waterflooding and the restoration of injection conformance during polymer flooding have been effectively represented. Based on the validated simulation model, numerical simulation tests have been conducted to investigate the oil recovery performance under different development strategies, with consideration for sensitivity to polymer parameter uncertainties. The oil recovery factor with polymer flooding can reach about 39% in 30 years, twice as much as forecasted with continued waterflooding. Besides, the updated reservoir model has been successfully employed to forecast polymer utilization, a valuable parameter to evaluate the pilot test’s economic efficiency. All the investigated development strategies indicate polymer utilization lower than 3.5 lbs/bbl in 30 years, which is less than that of the same polymer used in a polymer pilot in Argentina.

Wang, Xindan↗

DOE OSTI2020

System, method, and computer program for creating geometry-compliant lattice structures

A system and method of creating a shape-conforming lattice structure for a part formed via additive manufacturing. The method includes receiving a computer model of the part and generating a finite element mesh. A lattice structure including a number of lattice cellular components may also be generated. Some of the mesh elements of the finite element mesh may be deformed so that the finite element mesh conforms to the overall shape of the part. The lattice structure may then be deformed so that the lattice structure has a cellular periodicity corresponding to the finite elements of the finite element mesh. In this way, the part retains the benefits of its overall shape and the benefits of lattice features without introducing structural weak points, directional stresses, and other structural deficiencies.

36 MATERIALS SCIENCE↗

DOE OSTI2021

System, method, and computer program for creating geometry-compliant lattice structures

Vernon, Gregory John↗