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DOE OSTI2015

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2 – 28 Clusters

In this Article, we review the role of gas-phase, size-selected protonated water clusters, H+(H2O)n, in the analysis of the microscopic mechanics responsible for the behavior of the excess proton in bulk water. We extend upon previous studies of the smaller, two-dimensional sheet-like structures to larger (n≥10) assemblies with three-dimensional cage morphologies which better mimic the bulk environment. Indeed, clusters in which a complete second solvation shell forms around a surface-embedded hydronium ion yield vibrational spectra where the signatures of the proton defect display strikingly similar positions and breadth to those observed in dilute acids. We investigate effects of the local structure and intermolecular interactions on the large red shifts observed in the proton vibrational signature upon cluster growth using various theoretical methods. We show that, in addition to sizeable anharmonic couplings, the position of the excess proton vibration can be traced to large increases in the electric field exerted on the embedded hydronium ion upon formation of the first and second solvation shells. MAJ acknowledges support from the U.S. Department of Energy under Grant No. DE-FG02- 06ER15800 as well as the facilities and staff of the Yale University Faculty of Arts and Sciences High Performance Computing Center, and by the National Science Foundation under Grant No. CNS 08-21132 that partially funded acquisition of the facilities. SMK and SSX acknowledge support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Fournier, Joseph A.↗

DOE OSTI2017

Structurally Ordered Nanowire Formation from Co-Assembly of DNA Origami and Collagen-Mimetic Peptides

In this paper, we describe the co-assembly of two different building units: collagen-mimetic peptides and DNA origami. Two peptides CP ++ and sCP ++ are designed with a sequence comprising a central block (Pro-Hyp-Gly) and two positively charged domains (Pro-Arg-Gly) at both N- and C-termini. Co-assembly of peptides and DNA origami two-layer (TL) nanosheets affords the formation of one-dimensional nanowires with repeating periodicity of similar to 10 nm. Structural analyses suggest a face-to-face stacking of DNA nanosheets with peptides aligned perpendicularly to the sheet surfaces. We demonstrate the potential of selective peptide-DNA association between face-to-face and edge-to-edge packing by tailoring the size of DNA nanostructures. Finally, this study presents an attractive strategy to create hybrid biomolecular assemblies from peptide and DNA-based building blocks that takes advantage of the intrinsic chemical and physical properties of the respective components to encode structural and, potentially, functional complexity within readily accessible biomimetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Enriching 2D transition metal borides via MB XMenes (M = Fe, Co, Ir): Strong correlation and magnetism

Recently, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition metal M and p-block nonmetal X elements, have been both experimentally and theoretically investigated. Here, we select three 2D borides FeB, CoB and IrB for a deeper investigation by including strong correlation effects, as a fertile ground for understanding and applications. Using a combination of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are found to be ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of the MXenes or MBenes, exhibits robust ferromagnetism, driven by intertwined direct-exchange and super-exchange interactions between adjacent Fe atoms. The predicted Curie temperature ($T$ C ) of the FeB monolayer via the Heisenberg model reaches an impressive 425 K, with the easy-axis oriented out-of-plane and high magnetic anisotropic energy (MAE). The asymmetry in the spin-resolved transmission spectrum induces a thermal spin current, providing an opportunity for spin filtration. In conclusion, this novel 2D FeB material is expected to hold great promise as an information storage medium and find applications in emerging spintronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

THE WISE BLAZAR-LIKE RADIO-LOUD SOURCES: AN ALL-SKY CATALOG OF CANDIDATE γ-RAY BLAZARS

We present a catalog of radio-loud candidate γ-ray emitting blazars with WISE mid-infrared colors similar to the colors of confirmed γ-ray blazars. The catalog is assembled from WISE sources detected in all four WISE filters, with colors compatible with the three-dimensional locus of the WISE γ-ray emitting blazars, and which can be spatially cross-matched with radio sources from one of the three radio surveys: NVSS, FIRST, and/or SUMSS. Our initial WISE selection uses a slightly modified version of previously successful algorithms. We then select only the radio-loud sources using a measure of the radio-to-IR flux, the q {sub 22} parameter, which is analogous to the q {sub 24} parameter known in the literature but which instead uses the WISE band-four flux at 22 μm. Our final catalog contains 7855 sources classified as BL Lacs, FSRQs, or mixed candidate blazars; 1295 of these sources can be spatially re-associated as confirmed blazars. We describe the properties of the final catalog of WISE blazar-like radio-loud sources and consider possible contaminants. Finally, we discuss why this large catalog of candidate γ-ray emitting blazars represents a new and useful resource to address the problem of finding low-energy counterparts to currently unidentified high-energy sources.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Analysis of Shot Noise Suppression for Electron Beams

Shot noise can affect the performance of free-electron lasers (FELs) by driving instabilities (e.g., the microbunching instability) or by competing with seeded density modulations. Recent papers have proposed suppressing shot noise to enhance FEL performance. In this paper we use a one-dimensional (1D) model to calculate the noise amplification from an energy modulation (e.g., electron interactions from space charge or undulator radiation) followed by a dispersive section. We show that, for a broad class of interactions, selecting the correct dispersive strength suppresses shot noise across a wide range of frequencies. The final noise level depends on the beam's energy spread and the properties of the interaction potential. We confirm and illustrate our analytical results with 1D simulations.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Carbon Capture through Membranes - Leveraging Multiphysics Modeling, Dimensional Analysis and Machine Learning to Scale up and Optimize Devices and Processes for Decarbonization

We study the separation performance using membrane modules through dimensional analysis (DA). We formulate the main process equations to identify relevant dimensionless numbers inherent in the physics. In particular, we identify that the critical step in the separation process is mass transfer through the selective layer. Remarkably, the dimensionless feed flow (DFfeed) emerges as a crucial factor in describing this process. Not only does DFfeed directly appear in the governing equations, but it also holds a physical significance associated with the time scales for the mass transfer across the feed side and through the selective layer. Regarding the output performance variables, we consider the recovery, stage cut, productivity and purity. In this context, we profit from experimental data and CFD simulations to evaluate the separation performance of the modules when varying the input flowrate, the scale of the module, and the CO2 permeance. These datasets enable us to establish correlations between performance metrics and the dimensionless feed flow (DFfeed). Using simple power functions of DFfeed, we obtain R2 coefficients exceeding 0.99, indicating the accuracy of the correlations built in the present work. In the future, we wish to use DA to understand key transport mechanisms, predict and control module performance, and challenge the universality of these findings by testing various gas separations across different membrane modules beyond our case study.

Pedrozo, Hector A.↗

DOE OSTI2024

Modeling and Scaling up of Membrane Modules Leveraging Dimensional Analysis

In the current analysis, we study the separation performance using membrane modules through dimensional analysis (DA). We formulate the main process equations to identify relevant dimensionless numbers inherent in the physics. In particular, we identify that the critical step in the separation process is mass transfer through the selective layer. Remarkably, the dimensionless feed flow (DFfeed) emerges as a crucial factor in describing this process. Not only does DFfeed directly appear in the governing equations, but it also holds a physical significance associated with the time scales for the mass transfer across the feed side and through the selective layer. Regarding the output performance variables, we consider the recovery, stage cut, productivity and purity. In this context, we profit from experimental data and CFD simulations to evaluate the separation performance of the modules when varying the input flowrate, the scale of the module, and the CO2 permeance. These datasets enable us to establish correlations between performance metrics and the dimensionless feed flow. Using simple power functions of DFfeed, we obtain R2 coefficients exceeding 0.99, indicating the accuracy of the correlations built in the present work. In the future, we wish to use DA to understand key transport mechanisms, predict and control module performance, and challenge the universality of these findings by testing various gas separations across different membrane modules beyond our case study.

Pedrozo, Hector A.↗

DOE OSTI2023

Lowering the computational barrier: Partially Bayesian neural networks for transparency in medical imaging AI

Deep Neural Networks (DNNs) can provide clinicians with fast and accurate predictions that are highly valuable for high-stakes medical decision-making, such as in brain tumor segmentation and treatment planning. However, these models largely lack transparency about the uncertainty in their predictions, potentially giving clinicians a false sense of reliability that may lead to grave consequences in patient care. Growing calls for Transparent and Responsible AI have promoted Uncertainty Quantification (UQ) to capture and communicate uncertainty in a systematic and principled manner. However, traditional Bayesian UQ methods remain prohibitively costly for large, million-dimensional tumor segmentation DNNs such as the U-Net. In this work, we discuss a computationally-efficient UQ approach via the partially Bayesian neural networks (pBNN). In pBNN, only a single layer, strategically selected based on gradient-based sensitivity analysis, is targeted for Bayesian inference. We illustrate the effectiveness of pBNN in capturing the full uncertainty for a 7.8-million parameter U-Net. We also demonstrate how practitioners and model developers can use the pBNN's predictions to better understand the model's capabilities and behavior.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1978

Computation of transonic flow past projectiles at angle of attack

Aerodynamic properties of artillery shell such as normal force and pitching moment reach peak values in a narrow transonic Mach number range. In order to compute these quantities, numerical techniques have been developed to obtain solutions to the three-dimensional transonic small disturbance equation about slender bodies at angle of attack. The computation is based on a plane relaxation technique involving Fourier transforms to partially decouple the three-dimensional difference equations. Particular care is taken to assure accurate solutions near corners found in shell designs. Computed surface pressures are compared to experimental measurements for circular arc and cone cylinder bodies which have been selected as test cases. Computed pitching moments are compared to range measurements for a typical projectile shape.

Reklis, R. P.↗

NASA NTRS1980

The vertical distribution of tropospheric ammonia

A one-dimensional tropospheric photochemical model is used to simulate measured profiles of NH3 obtained with the Infrared Heterodyne Radiometer. The relative roles of homogeneous loss, heterogeneous loss, and vertical eddy transport are discussed in terms of selecting parameters which best fit the measurements. The best fit was obtained for a vertical eddy diffusion coefficient of 200,000/sq cm per sec or greater (corresponding to a characteristic vertical transport time in excess of about 35 days), and a characteristic heterogeneous loss time in excess of 10 days. The characteristic homogeneous chemical loss time was found to be about 40 days at the surface and decreased to about 180 days at 10 km, and not very sensitive to model chemical perturbations. Increased ground-level concentrations of NH3 to about 10 ppb, compared to background surface concentrations of about 1 ppb, were measured several weeks after application of ammonium nitrate fertilizer. This suggests that the volatilization of ammonium nitrate fertilizer is rapid, and an important source of NH3. Because of the characteristic times for the loss mechanisms, synoptic time-scale phenomena may play an important role in determining the tropospheric distribution of NH3 concentrations.

Levine, J. S.↗

NASA NTRS1984

Visualization of the 3-dimensional flow around a model with the aid of a laser knife

A method for visualizing the three-dimensional flow around models of various shapes in a wind tunnel at a Mach number of 5 is described. A laser provides a planar light flux such that any plane through the model can be selectively illuminated. The shape of shock waves and separation regions is then determined by the intensity of light scattered by soot particles in the flow.

Borovoy, V. Y.↗

NASA NTRS1986

Nonlinear system controller design based on domain of attaction: An application to CELSS analysis and control

Nonlinear system controller design based on the domain of attraction is presented. This is particularly suited to investigating Closed Ecological Life Support Systems (CELSS) models. In particular, the dynamic consequences of changes in the waste storage capacity and system mass, and how information is used for control in CELSS models are examined. The models' high dimensionality and nonlinear state equations make them difficult to analyze by any other technique. The domain of attraction is the region in initial conditions that tend toward an attractor and it is delineated by randomly selecting initial conditions from the region of state space being investigated. Error analysis is done by repeating the domain simulations with independent samples. A refinement of this region is the domain of performance which is the region of initial conditions meeting a performance criteria. In nonlinear systems, local stability does not insure stability over a larger region. The domain of attraction marks out this stability region; hence, it can be considered a measure of a nonlinear system's ability to recovery from state perturbations. Considering random perturbations, the minimum radius of the domain is a measure of the magnitude of perturbations for which recovery is guaranteed. Design of both linear and nonlinear controllers are shown. Three CELSS models, with 9 to 30 state variable, are presented. Measures of the domain of attraction are used to show the global behavior of these models under a variety of design and controller scenarios.

Babcock, P. S., IV↗

NASA NTRS1991

Numerical investigation of instability and transition in rotating plane Poiseuille flow

Direct numerical simulations with initial small-amplitude random disturbances are used to investigate instability and transition in plane Pouseuille flow with spanwise system rotation, employing a large computational domain to facilitate the selection of the dominant spanwise wavelength of the observed streamwise vortices as well as the streamwise wavelength of the dominant secondary modes due to streamwise vortices. In all cases studied, the unstable primary three-dimensional waves persist in the nonlinear stage. Where there is primary three-dimensional wave decay, the finite-amplitude streamwise vortices can become unstable to two different three-dimensional secondary instability modes, depending on the Reynolds and the rotation numbers.

Yang, Kyung-Soo↗

NASA NTRS1992

Single mode variable-sensitivity fiber optic sensors

We review spatially-weighted optical fiber sensors that filter specific vibration modes from one dimensional beams placed in clamped-free and clamped-clamped configurations. The sensitivity of the sensor is varied along the length of the fiber by tapering circular-core, dual-mode optical fibers. Selective vibration mode suppression on the order of 10 dB was obtained. We describe experimental results and propose future extensions to single mode sensor applications.

Murphy, K. A.↗

NASA NTRS1992

Analysis of CCD images of the coma of comet P/Halley

The modeling analysis objective of this project is to make use of the skill acquired in the development of Monte Carlo particle trajectory models for the distributions of gas species in cometary comae as a basis for a new dust coma model. This model will include a self-consistent picture of the time-dependent dusty-gas dynamics of the inner coma and the three-dimensional time-dependent trajectories of the dust particles under the influence of solar gravity and solar radiation pressure in the outer coma. Our purpose is to use this model as a tool to analyze selected images from two sets of data of the comet P/Halley with the hope that we can help to understand the effects of a number of important processes on the spatial morphology of the observed dust coma. The study will proceed much in the same way as our study of the spatially extended hydrogen coma where we were able to understand the spatial morphology of the Lyman-alpha coma in terms of the partial thermalization of the hot H atoms produced by the photodissociation of cometary H2O and OH. The processes of importance to the observed dust coma include: (1) the dust particle size distribution function; (2) the terminal velocities of various sized dust particles in the inner coma; (3) the radiation scattering properties of dust particles, which are important both in terms of the observed scattered radiation and the radiation pressure acceleration on dust particles; (4) the fragmentation and/or vaporization of dust particles; (5) the relative importance of CHON and silicate dust particles as they contribute both to the dusty-gas dynamics in the inner coma (that produce the dust particle terminal velocities) and to the observed spatial morphology of the outer dust coma; and (6) the time and direction dependence of the source of dust.

Combi, Michael R.↗

NASA NTRS1995

Incompressible Navier-Stokes Simulation Procedure for a Wingtip Vortex Flow Analysis

The pacing items to reach the highly desirable goal of obtaining computationally accurate flow simulation of a wingtip vortex include; super-computer development, solver accuracy, grid generation and turbulence modeling. In these four areas, many advances have been made but the fact remains that most wing computations are, at best, five percent accurate (in drag coefficient, for example). This level of accuracy has been sufficient for many purposes such as airfoil design, rudimentary wing design, and some forms of optimization. However, this accuracy level will not allow commercial aircraft designers to extract the remaining few percent of efficiency theoretically possible for conventional aircraft configurations. Thus further research is needed, particularly in the areas of solver development and turbulence modeling, to advance the state of the art of viscous computational techniques as applied to problems in aerodynamics. During the course of this study, a substantial amount of measured and computed results have been acquired. In this paper, only a small selection of experimental and computational results will be presented. This paper will outline and discuss a simulation procedure for a wingtip vortex flow analysis using the method of artificial compressibility to solve the three-dimensional, incompressible, Navier-Stokes equations (INS3D-UP).

Jennifer Dacles-Mariani↗

NASA NTRS2004

Fabrication of Microshutter Arrays for James Webb Space Telescope

Two-dimensional MEMS microshutter arrays are being developed at NASA Goddard Space Flight Center for use in the near-infrared region on the Next Generation Space Telescope (NGST). The microshutter arrays are designed for the selective transmission of light with high efficiency and high contrast. The NGST environment requires cryogenic operation at 45K. Microshutter arrays are fabricated out of silicon-oxide-insulated (SOI) silicon wafers. Arrays are close-packed silicon nitride membranes with a pixel size of 100x100 microns. Individual shutters are patterned with a torsion flexure permitting shutters to open 90 degrees with a minimized mechanical stress concentration. The mechanical shutter arrays are fabricated using MEMS technologies. The processing includes a multi-layer metal deposition and patterning of shutter electrodes and magnetic pads, reactive ion etching (RE) of the front side to form shutters out of the nitride membrane, an anisotropic back-etch for wafer thinning, followed by a deep RIE (DRIE) back-etch down to the nitride shutter membrane to form frames and relieve shutters from the silicon substrate. An additional metal deposition and patterning is used to form back electrodes. Shutters are actuated using a magnetic force and latched using an electrostatic force.

Li, Mary J.↗

NASA NTRS2004

Microshutter Arrays for James Webb Space Telescope

Two-dimensional MEMS microshutter arrays are being developed at NASA Goddard Space Flight Center for use in the near-infrared region on the James Webb Space Telescope (JWST). The microshutter arrays are designed for the selective transmission of light with high efficiency and high contrast. The JWST environment requires cryogenic operation at 35K. Microshutter arrays are fabricated out of silicon-oxide-insulated (SOI) silicon wafers. Arrays are close-packed silicon nitride membranes with a pixel size of 100x200 p. Individual shutters are patterned with a torsion flexure permitting shutters to open 90 degrees with a minimized mechanical stress concentration. The mechanical shutter arrays are fabricated using MEMS technologies. The processing includes a multi- layer metal deposition and patterning of shutter electrodes and magnetic pads, reactive ion etching (NE) of the front side to form shutters out of the nitride membrane, an anisotropic back-etch for wafer thinning, followed by a deep RIE (DRIE) back-etch down to the nitride shutter membrane to form W e s and relieve shutters from the silicon substrate. An additional metal deposition and patterning is used to form back electrodes. Shutters are actuated using a magnetic force and latched using an electrostatic force. . . . KEYWORDS: microshutter, MEMS, RIE, DRIE, micro-optics, near inbred, space telescope

Li, Mary J.↗