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NASA NTRS2005

Passive Remote Sensing of Aerosols

Remote sensing of aerosol optical and microphysical properties got a resurgence in the 1970s when John Reagan and Ben Herman initiated a program to develop and implement a surface-based sunphotometer system to monitor spectral aerosol optical thickness at the University of Arizona. In this presentation I will review the state of the technology used to monitor aerosol optical and microphysical properties, including the determination of spectral aerosol optical thickness and total ozone content. This work continued with John Reagan developed a surface-based spectral flux radiometer to implement Ben Herman's idea to determine the imaginary part of the complex refractive index of aerosols using the recently developed diffuse-direct technique. Progress made both in surface-based instrumentation, inversion theory for analyzing such data, and in satellite observations of aerosol optical and microphysical properties will be reviewed to highlight the state of knowledge after 30 years of expanded capability and introduction of novel new capabilities, both from the ground and from spacecraft.

King, Michael D.↗
NASA NTRS2006

Theoretical Modeling of Formic Acid (HCOOH), Formate (HCOO(-)), and Ammonia (NH(4)) Vibrational Spectra in Astrophysical Ices

Ions embedded in icy grain mantles are thought to account for various observed infrared spectroscopic features, particularly in certain young stellar objects. The dissociation of formic acid (HCOOH) in astrophysical ices to form the formate ion (HCOO(-)) was modeled with density functional theory cluster calculations. Like isocyanic acid (HOCN), HCOOH was found to spontaneously deprotonate when sufficient water is present to stabilize charge transfer complexes. Both ammonia and water can serve as proton acceptors, yielding ammonium (NH4(+)) and hydronium (H3O(+)) counterions. Computed frequencies of weak infrared features produced by stretching and bending modes in both HCOO(-) and HCOOH were compared with experimental and astronomical data. Our results confirm laboratory assignments that a band at 1381 cm(exp -1) can be attributed to the CH bend in either HCOO(-) or HCOOH, but a band at 1349 cm(exp -1) corresponds to CO stretching in HCOO(-). Another feature at 1710 cm(exp -1) (5.85 m) can possibly be assigned to a CO stretching mode in HCOOH, as suggested by experiment, but the agreement is less satisfactory. In addition, we examine and analyze spectroscopic features associated with NH+4, both as a counterion to HCOO(-) or OCN(-) and in isolation, in order to compare with experimental and astronomical data in the 7 m region.

Park, Jin-Young↗
NASA NTRS2011

Approaches for Tensile Testing of Braided Composites

For angleply composites, lamina tension and compression strengths are commonly determined by applying classical lamination theory to test data obtained from testing of angleply composite specimens. For textile composites such as 2D triaxial braids, analysis is more complex and standard test methods do not always yield reliable strength measurements. This paper describes recent research focused on development of more reliable tensile test methods for braided composites and presents preliminary data for various approaches. The materials investigated in this work have 0deg+/-60 2D triaxial braid architecture with nearly equal fiber volume fraction in each of the three fiber directions. Flat composite panels are fabricated by resin transfer molding (RTM) using six layers of the braided preform aligned along the 0deg fiber direction. Various epoxy resins are used as matrix materials. Single layer panels are also fabricated in order to examine local variations in deformation related to the braid architecture. Specimens are cut from these panels in the shape of standard straight-sided coupons, an alternative bowtie geometry, and an alternative notched geometry. Axial tensile properties are measured using specimens loaded along the 0deg fiber direction. Transverse tensile properties are measured using specimens loaded perpendicular to the 0deg fibers. Composite tubes are also fabricated by RTM. These tubes are tested by internal pressurization using a soft rubbery material sealed between the inside diameter of the tube and the load fixtures. The ends of the tube are unconstrained, so the primary load is in the hoop direction. Tubes are fabricated with the 0deg fibers aligned along the tube axis by overbraiding the preform on a mandrel. Since the loading is in the hoop direction, testing of the overbraided tube provides a measure of transverse tensile strength. Previous work has indicated that straight-sided coupons yield a transverse tensile strength that is much lower than the expected material strength because of premature edge-initiated failure. Full-field strain measured during transverse tensile tests clearly showed accumulation of edge damage prior to failure. In the current work, high speed video and testing of single layer specimens are used to investigate potential failure mechanisms in more detail. High speed video clearly shows the edge initiation in six layer transverse tensile test coupons. Specimens with the bowtie geometry and the notched geometry minimize this edge effect and yield significantly higher transverse tensile strength values compared to the straight-sided coupons. However, bowtie and notched specimens geometries are not ideal because of the non-uniform stress and strain fields in the region of failure. Testing of tubes using internal pressurization eliminates edge-initiated failure and provides a more uniform state of stress and strain. Preliminary results indicate that bowtie, notched, and tube specimens yield comparable values for transverse tensile strength and that these values are much higher than the strength measured using a straight-sided coupon.

Roberts, Gary D.↗
NASA NTRS2015

Using Classical Reliability Models and Single Event Upset (SEU) Data to Determine Optimum Implementation Schemes for Triple Modular Redundancy (TMR) in SRAM-Based Field Programmable Gate Array (FPGA) Devices

Space applications are complex systems that require intricate trade analyses for optimum implementations. We focus on a subset of the trade process, using classical reliability theory and SEU data, to illustrate appropriate TMR scheme selection.

Field Programmable Gate Array (FPGA)↗
NASA NTRSDate not supplied

Understanding Thermal Transport in Polymer –Silver Nanowire Composites

Understanding thermal transport across filler-polymer interfaces and filler-filler contacts within polymer composites is of great importance for better thermal design of the composites that are widely used in high-performance heat exchangers, energy storage devices, and flexible electronics. Over the past several decades, considerable progress has been made in improving the thermal conductivity of polymer composites, but several key questions concerning the influence of interfacial thermal resistance, or Kapitza resistance, still remain. Firstly, the thermal properties of these composites are highly dependent on thermal transport through the filler network and its contacts. For metallic nanofillers, the thermal conductivity is often estimated using the Wiedemann-Franz law based on electrical conductivity; however, it remains a question whether the Wiedemann-Franz law still holds at nanoscale contacts. Through investigation of silver nanowires of varying sizes, we were able to demonstrate that the Lorenz number for silver nanowire increases with decreasing nanowire diameter. Examination of the corresponding electrical and thermal conductivities indicate that these changes are due to that the relative contribution of phonons becomes more significant as a result of elastic stiffening. Furthermore, we show that for silver nanowires, the contact thermal resistance is ~8 times lower than that of multi-walled carbon nanotube (MWCNT) of similar diameters. Additionally, through systematic studies of electrospun polymer-silver nanowire composite nanofibers, we investigated the impact of interface morphology on the thermal conductivity enhancement of the composite system and probed the value of the Kapitza resistance for individual polymer-filler interfaces. For polymer nanofibers containing continuous, single silver nanowires, the thermal conductivity increases linearly with increasing volume fraction of silver, which is consistent with the prediction of percolation theory for samples above the percolation limit. By comparing this linear trend to the measured thermal conductivities of composite nanofibers with more complex structures, we were able to determine the resistance associated with any additional polymer-filler boundaries. In doing so we find that the thermal boundary resistance for polyvinylpyrrolidone (PVP)–silver interfaces is significantly lower than that of comparable polymer-MWCNT composite systems.Together our studies provide new insights into thermal transport in polymer nanocomposites and should help facilitate the design of high performance polymeric thermal interface material.

Thermal transport↗
NASA NTRSDate not supplied

Understanding Thermal Transport in Polymer - Silver Nanowire Composites

Understanding thermal transport across filler-polymer interfaces and filler-filler contacts within polymer composites is of great importance for better thermal design of the composites that are widely used in high-performance heat exchangers, energy storage devices, and flexible electronics. Over the past several decades, considerable progress has been made in improving the thermal conductivity of polymer composites, but several key questions concerning the influence of interfacial thermal resistance, or Kapitza resistance, still remain. Firstly, the thermal properties of these composites are highly dependent on thermal transport through the filler network and its contacts. For metallic nanofillers, the thermal conductivity is often estimated using the Wiedemann-Franz law based on electrical conductivity; however, it remains a question whether the Wiedemann-Franz law still holds at nanoscale contacts. Through investigation of silver nanowires of varying sizes, we were able to demonstrate that the Lorenz number for silver nanowire increases with decreasing nanowire diameter. Examination of the corresponding electrical and thermal conductivities indicate that these changes are due to that the relative contribution of phonons becomes more significant as a result of elastic stiffening. Furthermore, we show that for silver nanowires, the contact thermal resistance is ~8 times lower than that of multi-walled carbon nanotube (MWCNT) of similar diameters. Additionally, through systematic studies of electrospun polymer-silver nanowire composite nanofibers, we investigated the impact of interface morphology on the thermal conductivity enhancement of the composite system and probed the value of the Kapitza resistance for individual polymer-filler interfaces. For polymer nanofibers containing continuous, single silver nanowires, the thermal conductivity increases linearly with increasing volume fraction of silver, which is consistent with the prediction of percolation theory for samples above the percolation limit. By comparing this linear trend to the measured thermal conductivities of composite nanofibers with more complex structures, we were able to determine the resistance associated with any additional polymer-filler boundaries. In doing so we find that the thermal boundary resistance for polyvinylpyrrolidone (PVP)–silver interfaces is significantly lower than that of comparable polymer-MWCNT composite systems. Together our studies provide new insights into thermal transport in polymer nanocomposites and should help facilitate the design of high performance polymeric thermal interface material.

Matthew L. Fitzgerald↗
DOE OSTI2023

Commercial Building Sensors and Controls Systems: Barriers and Drivers: Preprint

Building sensors and controls systems, including building automation systems, comprise the sensor-based devices installed in buildings as well as the control and automation of those devices. Optimized sensors and controls systems could lead to 29% annual energy savings in commercial buildings and are integral to the growth of grid-interactive efficient buildings. Only 13% of small commercial buildings, however, have installed sensors and controls systems, largely because of cost barriers. To accelerate adoption, this work seeks to increase the transparency of system costs and identify specific barriers and drivers. To gather industry insights, the team reached out to building owners, vendors, and contractors and conducted 21 interviews with the goal of collecting cost data and market characteristics regarding building sensors and controls. We collected the cost data in the form of invoices and used it to develop a percentage-based cost category breakdown. The interview data were analyzed using grounded theory to identify overarching concepts such as barriers, drivers, and future directions. From this analysis, we found the primary barriers to be complex and confusing systems, lack of user skills, and financial concerns, and the primary drivers to be operational benefits, insight into operations, and remote access to data. The future directions analysis highlighted the potential technological solutions to address gaps and barriers, as well as predicted drivers to increase adoption. This greater understanding of the costs, barriers, and drivers associated with commercial building sensors and controls systems lays the groundwork for increasing system adoption, reducing energy consumption, and transforming the market.

building automation system↗
DOE OSTI2023

Advective gas flow in bentonite: Development and comparison of enhanced multi-phase numerical approaches

Understanding the impact of repository gas, generated from degradation of waste and its interaction with the host rock, is essential when assessing the performance and safety function of long-term disposal systems for radioactive waste. Numerical models based on conventional multi-phase flow theory have historically been applied to predict the outcome and impact of gas flow on different repository components. However, they remain unable to describe the full complexity of the physical processes observed in water-saturated experiments (e.g., creation of dilatant pathways) and thus, the development of novel representations for their description is required when assessing fully saturated clay-based systems. This was the primary focus of Task A within the international cooperative project DECOVALEX-2019 (D-2019) and refinement of these approaches is the primary focus of this study (Task B in the current phase of DECOVALEX-2023). This paper summarises development of enhanced numerical representations of key processes and compares the performance of each model against high-quality laboratory test data. Experimental data reveals that gas percolation in water-saturated compacted bentonite is characterised by four key features: (i) a quiescence phase, followed by (ii) the gas breakthrough, which leads to a (iii) peak value, which is then followed by (iv) a negative decay. Three models based on the multiphase flow theory have been developed. These models can provide good initial values and reasonable responses for gas breakthrough (although some of them still predict a too-smooth response). Peak gas pressure values are in general reasonably well captured, although maximum radial stress differences are observed at 48 mm from the base of the sample. Here, numerical peak values of 12.8 MPa are predicted, whereas experimental values are about 11 MPa. These models are also capable of providing a reasonable representation of the negative pressure decay following peak pressure. However, other key specific features (such as the timing of gas breakthrough) still require a better representation. The model simulations and their comparison with experimental data show that these models need to be further improved with respect to model parameter calibration, the numerical representation of spatial heterogeneities in material properties and flow localisation, and the upscaling of the related physical processes and parameters. To further understand gas flow localisation, a new conceptual model has been developed, which shows that discrete channels can possibly be induced through the instability of gas-bentonite interface during gas injection, thus providing a new perspective for modeling gas percolation in low-permeability deformable media.

58 GEOSCIENCES↗
DOE OSTI2024

Light-ray wave functions and integrability

Using integrability, we construct (to leading order in perturbation theory) the explicit form of twist-three light-ray operators in planar $\mathcal{N}$ = 4 SYM. This construction allows us to directly compute analytically continued CFT data at complex spin. We derive analytically the “magic” decoupling zeroes previously observed numerically. Using the Baxter equation, we also show that certain Regge trajectories merge together into a single unifying Riemann surface. Perhaps more surprisingly, we find that this unification of Regge trajectories is not unique. If we organize twist-three operators differently into what we call “cousin trajectories” we find infinitely more possible continuations. We speculate about which of these remarkable features of twist-three operators might generalize to other operators, other regimes and other theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

On the S-matrix of Ising field theory in two dimensions

We explore the analytic structure of the non-perturbative S-matrix in arguably the simplest family of massive non-integrable quantum field theories: the Ising field theory (IFT) in two dimensions, which may be viewed as the Ising CFT deformed by its two relevant operators, or equivalently, the scaling limit of the Ising model in a magnetic field. Our strategy is that of collider physics: we employ Hamiltonian truncation method (TFFSA) to extract the scattering phase of the lightest particles in the elastic regime, and combine it with S-matrix bootstrap methods based on unitarity and analyticity assumptions to determine the analytic continuation of the 2 → 2 S-matrix element to the complex s-plane. Focusing primarily on the “high temperature” regime in which the IFT interpolates between that of a weakly coupled massive fermion and the E 8 affine Toda theory, we will numerically determine 3-particle amplitudes, follow the evolution of poles and certain resonances of the S-matrix, and exclude the possibility of unknown wide resonances up to reasonably high energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Resolving Discrepancies Between Theory and Experiment for the NCN + H Reaction

Flame modeling studies have highlighted the role of branching in the kinetics for the prompt NO switch reaction, NCN + H. In this reaction, there is strong competition between the CH + N2 (R1) and HCN + N (R2) product channels. Increased branching towards reaction R2 promotes the subsequent formation of Fenimore or Prompt NO. Recent direct shock tube studies on this complex reaction conclude that branching to reaction R2 is much more favorable than the predicted branching from theoretical studies. The experimentally predicted prompt NO switch temperature (TS), i.e., the temperature at which k2/(k1+k2) = 0.5, is at 1670 K, in contrast to theory that predicts Ts > 3200 K. The present theory/modeling work was initiated to highlight potential causes for this significant discrepancy between experiment and theory. Our analysis of the simulations reported in the experimental studies indicate that including a fall-off representation for C2H5 radical dissociation (with C2H5 produced from C2H5I dissociation and acting as an H-atom source) has a noticeable influence on the simulations for NCN decay and HCN formation in the shock tube studies. With the inclusion of a theory-based pressure fall-off representation for C2H5 dissociation, we show that this radical persists for much longer timescales even at the high-temperatures in the shock tube studies. This persistence then facilitates the rapid conversion of reactive H-atoms to CH3 radicals at the shock tube conditions via the H + C2H5 → CH3 + CH3 reaction. An updated theoretical analysis for this classic addition-elimination reaction is also provided in this work. The rapid formation of CH3 radicals necessitates the inclusion of additional reactions to adequately simulate the NCN and HCN data. Our simulations conclude that, with the inclusion of these additional reactions, the NCN and HCN profiles can be reasonably well simulated by the most recent theoretical predictions.

Ethyl Radicals↗
NASA NTRS2000

Safety Metrics for Human-Computer Controlled Systems

The rapid growth of computer technology and innovation has played a significant role in the rise of computer automation of human tasks in modem production systems across all industries. Although the rationale for automation has been to eliminate "human error" or to relieve humans from manual repetitive tasks, various computer-related hazards and accidents have emerged as a direct result of increased system complexity attributed to computer automation. The risk assessment techniques utilized for electromechanical systems are not suitable for today's software-intensive systems or complex human-computer controlled systems.This thesis will propose a new systemic model-based framework for analyzing risk in safety-critical systems where both computers and humans are controlling safety-critical functions. A new systems accident model will be developed based upon modem systems theory and human cognitive processes to better characterize system accidents, the role of human operators, and the influence of software in its direct control of significant system functions Better risk assessments will then be achievable through the application of this new framework to complex human-computer controlled systems.

Leveson, Nancy G↗
NASA NTRS2000

A Model-based Framework for Risk Assessment in Human-Computer Controlled Systems

The rapid growth of computer technology and innovation has played a significant role in the rise of computer automation of human tasks in modem production systems across all industries. Although the rationale for automation has been to eliminate "human error" or to relieve humans from manual repetitive tasks, various computer-related hazards and accidents have emerged as a direct result of increased system complexity attributed to computer automation. The risk assessment techniques utilized for electromechanical systems are not suitable for today's software-intensive systems or complex human-computer controlled systems. This thesis will propose a new systemic model-based framework for analyzing risk in safety-critical systems where both computers and humans are controlling safety-critical functions. A new systems accident model will be developed based upon modem systems theory and human cognitive processes to better characterize system accidents, the role of human operators, and the influence of software in its direct control of significant system functions. Better risk assessments will then be achievable through the application of this new framework to complex human-computer controlled systems.

Hatanaka, Iwao↗
DOE OSTI2022

Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise possible. While increasingly complex and interesting systems have been successfully tackled with relatively simple functional approximations, there has also been increasing awareness that these functionals tend to fail for certain classes of approximations. Here I review the fundamental challenges the approximate functionals have in describing double excitations and charge-transfer excitations, which are two of the most common impediments for the theory to be applied in a black-box way. At the same time, I describe the progress made in recent decades in developing functional approximations that give useful predictions for these excitations.

Chemistry↗
DOE OSTI2020

Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U

Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the electronic structure of these materials is that mean-field approaches are inappropriate, as the interelectronic interaction U is required to open a band gap between the occupied and unoccupied degenerate states while retaining symmetry. We show that the latter scenario often defining what Mott insulators are, is in fact not needed for the 3d binary oxides MnO, FeO, CoO, and NiO. The mean-field-like band theory can indeed lift such degeneracies in the binaries when nontrivial unit cell representations (polymorphous networks) are allowed to break symmetries, in conjunction with a recently developed non-empirical exchange and correlation density-functional without an on-site interelectronic interaction U. We explain how density-functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. Here, we show the method predicts magnetic moments and gaps for the four binary monoxides in both the antiferromagnetic and paramagnetic phases, offering an effective alternative to symmetry-conserving approaches for studying a range of functionalities in open d- and f-shell complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Kohn anomaly and elastic softening in body-centered cubic molybdenum at high pressure

Transition metals in body-centered cubic (bcc) structures under compression can display several novel physical properties because of their complex electronic structures and electron-phonon interactions. Here, we used inelastic x-ray scattering experiments in a diamond-anvil cell up to ∼45 GPa and density-functional theory calculations up to 210 GPa to investigate the phonon dispersions, and electronic and elastic properties of single-crystal molybdenum (Mo). Our results show a pressure-induced Kohn anomaly at 𝑞∼0.5 along the [ξ00] direction in the longitudinal acoustic mode at ∼45 GPa; this anomaly is triggered by the pressure-enhanced Fermi-surface nesting effect. Theoretical calculations show that electron redistributions in the 𝑠-to-𝑑 orbitals of bcc-Mo contribute to the shear modulus anomaly at ∼50 GPa. In contrast, the Young's modulus anomaly in bcc-Mo at ∼210 GPa results from a Lifshitz-type electronic topological transition. In conclusion, our results shed light on the complex electronic behaviors that are associated with macroscopic elastic properties in typical bcc 𝑑-block transition metals under compression.

3-dimensional systems↗