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Rational Design of Nanoplasmonic Array Geometries for Biosensing

Background: Molecular diagnostics provide early and accurate diagnosis, which is essential for the prevention and treatment of infectious as well as chronic diseases. These tests are designed to detect disease-specific bioanalytes such as nucleic acid (DNA or RNA) or protein (antigens, antibodies) biomarkers. In the context of infectious disease diagnosis, nucleic acid-based detection methods are known to provide more specific and sensitive results. Here, the presence of a unique sequence belonging to the pathogenic genomic material is targeted to identify species, organism, genera and/or antimicrobial resistant gene markers. The majority of the common nucleic acid based diagnostic techniques require amplification (polymerase chain reaction, isothermal amplification etc.) of the pathogenic genetic material prior to detection impacting diagnostic speed, complexity, and cost thereby limiting ease of use. Thus, the development of simplified nucleic acid-based diagnostics that can be even used in resource-poor settings may hugely benefit patients across the globe. Nanopath is a molecular diagnostics company utilizing a solid-state nanosensor to enable sequence-specific detection of target nucleic acids without the need of amplification. These nanostructures enable ultra-sensitive biomarker detection using geometric, feature-dependent properties highly dependent on the local dielectric environment, allowing them to be sensitive to low concentration binding events. This paper describes an application of this approach to provide highly relevant clinical information within a single doctor’s office visit. Intro: The Nanopath team is in collaboration with NASA (National Aeronautics and Space Administration) and NIST (National Institute of Standards and Technology) to push the bounds of the fundamental physics associated with their biosensing platform. The ability of metals to support electromagnetic surface waves gives rise to surface plasmons when optically illuminated. This property, and its strong sensitivity to changes in the local refractive index, allows for the use of metal nanoparticles as ultra-sensitive transducers. In prior work by members of this team, ensembles of randomly oriented nanoparticles (i.e., colloidal nanorods dispersed on chip) were employed for sequence-specific nucleic acid sensing (1-3). While these particle sensors have the advantage of rapid fabrication, they suffer from low sensitivity and quality factor due to the random particle dispersity. In contrast, in this study we employ ordered array nanoparticle ensembles which can be used to improve sensor sensitivity and figure-of-merit. Study Methods Overview: In this talk, we detail the results of sensing experiments and computational simulations to outline a rational design of the structure of these plasmonic nanoparticle arrays for biomolecular sensing. Through simulation and experiment, we iteratively tailor nanostructure dimension to provide high quality signal and large resonance shifts upon modeled nucleic acid binding. In particular, full-wave electromagnetic simulations were conducted using Lumerical photonic simulation software in which periodic boundary conditions were applied in the x- and y- dimensions for each of the nanoplasmonic sensor geometries. To simulate the resonance response to changes in the bulk solution in contact with the sensor surface, the refractive index of the surrounding media was changed appropriately. Nucleic acid hybridization events were modeled using either using spherical structures approximating the relevant radius of genomic material as estimated by polymer models, or as conformal layers with the known refractive indices for nucleic acids. On the basis of initial simulations, nanosensors were fabricated using traditional electron-beam lithography protocols at NIST. To evaluate consensus between simulations and experiments, bulk sensing experiments were carried out in which the resonance peaks were obtained by submerging the sensors in refractive index standards. Key nanosensor characteristics including resonance peak locations, resonance peak shifts as a function of refractive index, and figure of merit (FOM) of extinction curves were examined between the experimental and simulation results prior to proceeding with simulations on additional geometries and more complex solution conditions, and further device fabrication. This iterative process is repeated toward a rational design of nanoplasmonic array geometries for biosensing optimizing response for targeted disease detection. In summary, this study puts forth a methodology for rational design and characterization of regularly spaced nanoparticle arrays for optics-based biosensing. The results of this study will allow for more informed design of nanostructure geometries towards sequence-specific nucleic acid detection. These improved designs have the potential to improve clinical sensitivity and limit-of-detection across disease indication.

sensor↗

DOE OSTI2020

A Regime-Oriented Approach to Observationally Constraining Extratropical Shortwave Cloud Feedbacks

The extratropical shortwave (SW) cloud feedback is primarily due to increases in extratropical liquid cloud extent and optical depth. Here, we examine the response of extratropical (35°–75°) marine cloud liquid water path (LWP) to a uniform 4-K increase in sea surface temperature (SST) in global climate models (GCMs) from phase 5 of the Coupled Model Intercomparison Project (CMIP5) and variants of the HadGEM3-GC3.1 GCM. Compositing is used to partition data into periods inside and out of cyclones. The response of extratropical LWP to a uniform SST increase and associated atmospheric response varies substantially among GCMs, but the sensitivity of LWP to cloud controlling factors (CCFs) is qualitatively similar. When all other predictors are held constant, increasing moisture flux drives an increase in LWP. Increasing SST, holding all other predictors fixed, leads to a decrease in LWP. The combinations of these changes lead to LWP, and by extension reflected SW, increasing with warming in both hemispheres. Observations predict an increase in reflected SW over oceans of 0.8–1.6 W m -2 per kelvin SST increase (35°–75°N) and 1.2–1.9 W m -2 per kelvin SST increase (35°–75°S). This increase in reflected SW is mainly due to increased moisture convergence into cyclones because of increasing available moisture. The efficiency at which converging moisture is converted into precipitation determines the amount of liquid cloud. Thus, cyclone precipitation processes are critical to constraining extratropical cloud feedbacks

58 GEOSCIENCES↗

DOE OSTI2024

Hemispherically symmetric strategies for stratospheric aerosol injection

Stratospheric aerosol injection (SAI) comes with a wide range of possible design choices, such as the location and timing of the injection. Different stratospheric aerosol injection strategies can yield different climate responses; therefore, understanding the range of possible climate outcomes is crucial to making informed future decisions on SAI, along with the consideration of other factors. Yet, to date, there has been no systematic exploration of a broad range of SAI strategies. This limits the ability to determine which effects are robust across different strategies and which depend on specific injection choices. This study systematically explores how the choice of SAI strategy affects climate responses in one climate model. Here, we introduce four hemispherically symmetric injection strategies, all of which are designed to maintain the same global mean surface temperature: an annual injection at the Equator (EQ), an annual injection of equal amounts of SO 2 at 15° N and 15° S (15N+15S), an annual injection of equal amounts of SO 2 at 30° N and 30° S (30N+30S), and a polar injection strategy that injects equal amounts of SO 2 at 60° N and 60° S only during spring in each hemisphere (60N+60S). We compare these four hemispherically symmetric SAI strategies with a more complex injection strategy that injects different quantities of SO 2 at 30° N, 15° N, 15° S, and 30° S in order to maintain not only the global mean surface temperature but also its large-scale horizontal gradients. All five strategies are simulated using version 2 of the Community Earth System Model with the middle atmosphere version of the Whole Atmosphere Community Climate model, version 6, as the atmospheric component, CESM2(WACCM6-MA), with the global warming scenario, Shared Socioeconomic Pathway (SSP)2-4.5. We find that the choice of SAI strategy affects the spatial distribution of aerosol optical depths, injection efficiency, and various surface climate responses. In addition, injecting in the subtropics produces more global cooling per unit injection, with the EQ and the 60N+60S cases requiring, respectively, 59 % and 50 % more injection than the 30N+30S case to meet the same global mean temperature target. Injecting at higher latitudes results in larger Equator-to-pole temperature gradients. While all five strategies restore Arctic September sea ice, the high-latitude injection strategy is more effective due to the SAI-induced cooling occurring preferentially at higher latitudes. These results suggest trade-offs wherein different strategies appear better or worse, depending on which metrics are deemed important.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1984

A geometric modeler based on a dual-geometry representation polyhedra and rational b-splines

For speed and data base reasons, solid geometric modeling of large complex practical systems is usually approximated by a polyhedra representation. Precise parametric surface and implicit algebraic modelers are available but it is not yet practical to model the same level of system complexity with these precise modelers. In response to this contrast the GEOMOD geometric modeling system was built so that a polyhedra abstraction of the geometry would be available for interactive modeling without losing the precise definition of the geometry. Part of the reason that polyhedra modelers are effective is that all bounded surfaces can be represented in a single canonical format (i.e., sets of planar polygons). This permits a very simple and compact data structure. Nonuniform rational B-splines are currently the best representation to describe a very large class of geometry precisely with one canonical format. The specific capabilities of the modeler are described.

Klosterman, A. L.↗

NASA NTRS2016

Thermal Ablation Modeling for Silicate Materials

A thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in ablation simulations of the meteoroid or glassy Thermal Protection Systems for spacecraft. Time-dependent axi-symmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. For model validation, the surface recession of fused amorphous quartz rod is computed, and the recession predictions reasonably agree with available data. The present parametric studies for two groups of meteoroid earth entry conditions indicate that the mass loss through moving molten layer is negligibly small for heat-flux conditions at around 1 MW/cm(exp. 2).

Ablators↗

DOE OSTI2022

Relationships between fault characteristics and seismic responses in a large lab-scale tri-axial injection test conducted on a faulted Castlegate Sandstone

Here to investigate mechanisms causing microseismicity (M w < 2) at a CO 2 injection site, a large-scale triaxial block experiment was carried out on a faulted (saw-cut) cubic-meter of Castlegate Sandstone. The experiment consisted of injection tests at varying differential stresses, while monitoring and recording pore pressure and acoustic emissions (AEs). During the experiment, ~33,000 AEs and ~14 mm of horizontal displacement/slip, like a strike-slip fault movement, occurred. To understand the AE responses and ascertain fault characteristics near the located AEs, we modeled the topography of the fault surface, fault aperture, and fault-gouge thickness using pre- and post-experiment laser scans of the fault surface on each half of the block. Additionally, we characterized surface roughness parallel and perpendicular to slip. Models show crushing and flattening of the fault surfaces can be linked to the spatiotemporal distribution of AEs within 50 mm of the fault surface. Approximately 65% of AEs were in areas with small aperture (≤300 μm); thicker fault gouge was observed in adjacent areas with wider aperture and shows a two-fold reduction in grain size relative to unaltered Castlegate Sandstone. This work provides a conceptual understanding on fault surface evolution, which can be applied towards modeling of seismic slip.

58 GEOSCIENCES↗

DOE OSTI2020

Observed changes in dry-season water availability attributed to human-induced climate change

Human-induced climate change impacts the hydrological cycle and thus the availability of water resources. However, previous assessments of observed warming-induced changes in dryness have not excluded natural climate variability and show conflicting results due to uncertainties in our understanding of the response of evapotranspiration. Here in this paper, we employ data-driven and land-surface models to produce observation-based global reconstructions of water availability from 1902 to 2014, a period during which our planet experienced a global warming of approximately 1°C. Our analysis reveals a spatial pattern of changes in average water availability during the driest month of the year over the past three decades compared with the first half of the twentieth century, with some regions experiencing increased and some decreased water availability. The global pattern is consistent with climate model estimates that account for anthropogenic effects, and it is not expected from natural climate variability, supporting human-induced climate change as the cause. There is regional evidence of drier dry seasons predominantly in extratropical latitudes and including Europe, western North America, northern Asia, southern South America, Australia and eastern Africa. We also find that the intensification of the dry season is generally a consequence of increasing evapotranspiration rather than decreasing precipitation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Ion-dependent protein–surface interactions from intrinsic solvent response

Significance Hard–soft interfaces between inorganic surfaces and biomolecules promote self-assembly processes with broad implications in biogeochemistry, energy sciences, nanomedicine, and origins of life. Yet, detailed molecular-scale understanding of inorganic–biomolecule interactions and their dependence on solution conditions is missing. We present a theory for the initial stages of inorganic–biomolecule assembly based on the far-field response of water, using experimentally characterized interactions between muscovite surfaces and mica-binding proteins as model systems. Our work connects molecular details of the solution to assembly outcomes and suggests the initial driving forces for assembly are dominated by long-range, ion-specific interactions. The connections made between interfacial structure and long-range surface–biomolecule interactions provide insights toward a predictive understanding of biomolecular self-assembly on mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

Coordinated X-ray, ultraviolet and optical observations of AM Herculis, U Geminorum, and SS Cygni

Simultaneous and quasi-simultaneous optical, UV and X-ray observations of the accreting degenerate dwarf stars AM Herculis, U Geminorum and SS Cygni are reported. The observations were obtained in March 1979, by instruments on board the Einstein Observatory and the IUE satellite, and optical properties were monitored on the ground. AM Her was found to be in a high state at the time of the observations, while SS Cyg and U Gem appeared to be in the optical low state. The presence of a strong UV excess is found in SS Cyg, U Gem and AM Her, which most likely originates from the boundary of the accretion disk in U Gem. The observed excess, with a blackbody component greater than 10 eV, is noted to be inconsistent with standard accretion disk and column models. It is suggested that nuclear burning at the surface of the white dwarf may be responsible for the excess UV flux in the three systems, with differences in spectral distributions resulting from different levels of magnetic field intensity and accretion rate.

Fabbiano, G.↗

NASA NTRS1983

A new strategy for stress analysis using the finite element method

In the paper the authors examine the effectiveness of the Powell-Toint strategy for evaluating the Hessian of the potential energy surface of a finite element model that can be used for linear stress analysis and transient response predictions of structures. Cases for which the Powell-Toint strategy may be cost-effective with the conventional method of stress analysis are identified.

Kamat, M. P.↗

NASA NTRS1990

Climate Fluctuations and Climate Sensitivity

Some evidence is presented that the main part of the atmospheric climate system is such that small forcings in the heat balance lead to linear responses in the surface temperature field. By examining first a noise forced energy-balance climate model and then comparing it with a long run of a highly symmetrical general circulation model, one finds a remarkable connection between spatial autocorrelation statistics and the thermal influence function for a point heat source. These findings are brought together to indicate that this particular climatological field may be largely governed by linear processes.

North, Gerald R.↗

NASA NTRS1992

Preliminary results of an experimental study of the interactions of basalt glass and a water vapor atmosphere: Implications for weathering on Mars

Models of weathering processes on the surface of Mars invoke hydrothermal alteration as the primary mechanism responsible for clay formation. Previous experimental studies of basalt glass interactions with water under hydrothermal conditions demonstrate that phyllosilicates and zeolites are the primary alteration minerals. Gas-solid weathering is thought to be less thermodynamically favorable and relatively unimportant, however, the experimental alteration of basalt glass under vapor ion conditions (large SA/V) can result in the formation of clay minerals, zeolites, and hydrated calcium silicates. We have undertaken a study of the reacted layers formed on basalt glasses experimentally altered under vapor hydration conditions to resolve this issue. High SA/V ratios promote reaction product buildup in solution and promote alteration mineral formation. It was previously shown that these reaction conditions promote weathering processes similar to those found in nature for tektite glasses, rhyolitic glasses, and basalt glasses. The hydration of basalt glass is described for 100 percent relative humidity experiments at temperatures of 150, 175, and 200 C for up to 400 days. Preliminary characterization of the alteration layers with analytical electron and scanning microscopy suggest that the reaction mechanism includes precipitation of a smectite clay on the outermost surface of the glass. Between the clay and the unreacted glass is an amorphous gel-like phase (palagonite). Our results provide an experimental basis for proposing that basalt glass interactions with vapor atmospheres can be an important source of clay minerals.

Mazer, J. J.↗

NASA NTRS1994

Tropical impacts of SST forcing: A case study for 1987 versus 1988

The response of the NASA/Goddard Institute for Space Studies general circulation model (GCM) to large tropical sea surface temperature (SST) anomalies is investigated by evaluating model simulations of the particularly contrasting summer monsoon seasons 1987 and 1988. These years are representative of the warm and cold phases, respectively, of a recent El Nino-Southern Oscillation (ENSO) event. An ensemble averaging the results of three simulations was considered for each season, using monthly mean observed SST anomalies for June-August 1987 and 1988 as lower boundary forcing. Consistent with the European Center for Medium Weather Forecast (ECMWF)-analyzed winds, the simulations based on 1988 as compared to 1987 SST exhibit stronger upper-tropospheric irrotational circulation between the monsoon regions and the Southern Hemispheric sub-tropical anticyclones, a stronger Pacific Walker cell and a weaker subtropical westerly jet over the South Pacific. In the same vein, the modeled precipitation, indicating a more northerly position of the Pacific Inter-Tropical Convergence Zone (ITCZ) in 1988 compared with 1987, is supported by satellite observations of outgoing longwave radiation and highly reflective clouds.

Druyan, Leonard M.↗

NASA NTRS2012

Characterization of Material Response During Arc-Jet Testing with Optical Methods Status and Perspectives

The characterization of ablation and recession of heat shield materials during arc jet testing is an important step towards understanding the governing processes during these tests and therefore for a successful extrapolation of ground test data to flight. The behavior of ablative heat shield materials in a ground-based arc jet facility is usually monitored through measurement of temperature distributions (across the surface and in-depth), and through measurement of the final surface recession. These measurements are then used to calibrate/validate materials thermal response codes, which have mathematical models with reasonably good fidelity to the physics and chemistry of ablation, and codes thus calibrated are used for predicting material behavior in flight environments. However, these thermal measurements only indirectly characterize the pyrolysis processes within an ablative material pyrolysis is the main effect during ablation. Quantification of pyrolysis chemistry would therefore provide more definitive and useful data for validation of the material response codes. Information of the chemical products of ablation, to various levels of detail, can be obtained using optical methods. Suitable optical methods to measure the shape and composition of these layers (with emphasis on the blowing layer) during arc jet testing are: 1) optical emission spectroscopy (OES) 2) filtered imaging 3) laser induced fluorescence (LIF) and 4) absorption spectroscopy. Several attempts have been made to optically measure the material response of ablative materials during arc-jet testing. Most recently, NH and OH have been identified in the boundary layer of a PICA ablator. These species are suitable candidates for a detection through PLIF which would enable a spatially-resolved characterization of the blowing layer in terms of both its shape and composition. The recent emission spectroscopy data will be presented and future experiments for a qualitative and quantitative characterization of the material response of ablative materials during arc-jet testing will be discussed.

Winter, Michael↗

NASA NTRS1993

Transient liquid-crystal technique used to produce high-resolution convective heat-transfer-coefficient maps

In this transient technique the preheated isothermal model wall simulates the classic one-dimensional, semi-infinite wall heat transfer conduction problem. By knowing the temperature of the air flowing through the model, the initial temperature of the model wall, and the surface cooling rate measured at any location with time (using the fast-response liquid-crystal patterns recorded on video tape), the heat transfer coefficient can be calculated for the color isothermal pattern produced. Although the test was run transiently, the heat transfer coefficients are for the steady-state case. The upstream thermal boundary condition was considered to be isothermal. This transient liquid-crystal heat-transfer technique was used in a transient air tunnel in which a square-inlet, 3-to-1 exit transition duct was placed. The duct was preheated prior to allowing room temperature air to be suddenly drawn through it. The resulting isothermal contours on the duct surfaces were revealed using a surface coating of thermochromic liquid crystals that display distinctive colors at particular temperatures. A video record was made of the temperature and time data for all points on the duct surfaces during each test. The duct surfaces were uniformly heated using two heating systems: the first was an automatic temperature-controlled heater blanket completely surrounding the test duct like an oven, and the second was an internal hot-air loop through the inside of the test duct. The hot-air loop path was confined inside the test duct by insulated heat dams located at the inlet and exit ends of the test duct. A recirculating fan moved hot air into the duct inlet, through the duct, out of the duct exit, through the oven, and back to the duct inlet. The temperature nonuniformity of the test duct model wall was held very small. Test results are reported for two inlet Reynolds numbers of 200,000 and 1,150,000 (based on the square-inlet hydraulic diameter) and two free-stream turbulence intensities of about 1 percent, which is typical of wind tunnels, and up to 20 percent (using a grid), which is typical of real engine conditions.

Hippensteele, Steven A.↗

NASA NTRS2014

Buckling Testing and Analysis of Honeycomb Sandwich Panel Arc Segments of a Full-Scale Fairing Barrel: Comparison of In- and Out-of-Autoclave Facesheet Configurations

Four honeycomb sandwich panels, representing 1/16th arc segments of a 10-m diameter barrel section of the Heavy Lift Launch Vehicle, were manufactured and tested under the NASA Composites for Exploration and the NASA Constellation Ares V programs. Two configurations were chosen for the panels: 6-ply facesheets with 1.125 in. honeycomb core and 8-ply facesheets with 1.0 in. honeycomb core. Additionally, two separate carbon fiber/epoxy material systems were chosen for the facesheets: in-autoclave IM7/977-3 and out-of-autoclave T40-800b/5320-1. Smaller 3 ft. by 5 ft. panels were cut from the 1/16th barrel sections and tested under compressive loading. Furthermore, linear eigenvalue and geometrically nonlinear finite element analyses were performed to predict the compressive response of each 3 ft. by 5 ft. panel. To improve the robustness of the geometrically nonlinear finite element model, measured surface imperfections were included in the geometry of the model. Both the linear and nonlinear models yielded good qualitative and quantitative predictions. Additionally, it was correctly predicted that the panel would fail in buckling prior to failing in strength. Furthermore, several imperfection studies were performed to investigate the influence of geometric imperfections, fiber angle misalignments, and three-dimensional effects on the compressive response of the panel.

epoxy matrix composites↗

DOE OSTI2025

Microwave microscope studies of trapped vortex dynamics in superconductors

Trapped vortices in superconductors introduce residual resistance in superconducting radio-frequency (SRF) cavities and disrupt the operation of superconducting quantum and digital electronic circuits. Understanding the detailed dynamics of trapped vortices under oscillating magnetic fields is essential for advancing these technologies. We have developed a near-field magnetic microwave microscope to study the dynamics of a limited number of trapped vortices under the probe when stimulated by a localized rf magnetic field. By measuring the local second-harmonic response (𝑃 2⁢f ) at subfemto-Watt levels, we isolate signals exclusively arising from trapped vortices, excluding contributions from surface defects and Meissner screening currents. Toy models of niobium superconductor hosting vortex pinning sites are introduced and studied with time-dependent Ginzburg-Landau (TDGL) simulations of probe/sample interaction to better understand the measured second-harmonic response. The simulation results demonstrate that the second-harmonic response of trapped vortex motion under a localized rf magnetic field shares key features with the experimental data. Here, this measurement technique provides access to vortex dynamics at the micrometer scale, such as depinning events and spatially resolved pinning properties, as demonstrated in measurements on a niobium film with an antidot flux pinning array.

43 PARTICLE ACCELERATORS↗

NASA NTRS1976

Multilayered models for electromagnetic reflection amplitudes

The remote sensing of snowpack characteristics with surface installations or with an airborne system could have important applications in water resource management and flood prediction. To derive some insight into such applications, the electromagnetic response of multilayer snow models is analyzed. Normally incident plane waves are assumed at frequencies ranging from 10 to the 6th power to 10 to the 10th power Hz, and amplitude reflection coefficients are calculated for models having various snow-layer combinations, including ice sheets. Layers are defined by a thickness, permittivity, and conductivity; the electrical parameters are constant or prescribed functions of frequency. To illustrate the effect of various layering combinations, results are given in the form of curves of amplitude reflection coefficients, versus frequency for a variety of models. Under simplifying assumptions, the snow thickness and effective dielectric constant can be estimated from the reflection coefficient variations as a function of frequency.

Linlor, W. I.↗