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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unavoidable multilevel biaxial symmetry breaking in chiral hybrid liquid crystals

Chiral nematic or cholesteric liquid crystals (LCs) are fluid mesophases with long-ranged orientational order featuring a quasilayered periodicity imparted by a helical director configuration but lacking long-range positional order. Doping molecular cholesteric LCs with strongly anisotropic uniaxial colloidal particles adds another level of complexity because of the interplay between weak surface-anchoring boundary conditions and bulk-based elastic distortions near the particle-LC interface. Using cylindrical colloidal disks and rods with different geometric shapes and surface conditions, we demonstrate that these colloidal inclusions generically exhibit biaxial orientational probability distributions which may impart anomalously strong local biaxiality onto the hybrid cholesteric LC structure. Unlike nonchiral hybrid molecular-colloidal LCs, where biaxial order emerges only at critical colloid volume fractions exceeding some uniaxial-biaxial transition value, the orientational probability of the colloidal inclusions immersed in chiral nematic hosts is unambiguously biaxial even at infinite dilution. We demonstrate that the colloids induce local biaxial perturbations within the molecular orientational order of the LC host medium which strongly enhances the weak but native biaxial order of chiral nematic LC induced by the chiral symmetry breaking of the director field. With the help of analytical modeling and computer simulations based on the Landau–de Gennes free energy of the host LC around the colloids, we rationalize the observed multilevel biaxial order and conclude that it is not only unavoidable but also strongly enhanced compared to both achiral hybrid LCs and purely molecular cholesteric LCs.

biaxial liquid crystals↗
DOE OSTI2019

Gradient-Free Construction of Active Subspaces for Dimension Reduction in Complex Models with Applications to Neutronics

Recent developments in the field of reduced-order modeling---and, in particular, active subspace construction---have made it possible to efficiently approximate complex models by constructing low-order response surfaces based upon a small subspace of the original high-dimensional parameter space. These methods rely upon the fact that the response tends to vary more prominently in a few dominant directions defined by linear combinations of the original inputs, allowing for a rotation of the coordinate axis and a consequent transformation of the parameters. In this work, we discuss a gradient-free active subspace algorithm that is feasible for high-dimensional parameter spaces where finite-difference techniques are impractical. This analysis extends the gradient-free algorithm introduced in [A. Lewis, R. Smith, and B. Williams, Comput. Math. Appl., 72 (2016), pp. 1603--1615] in two significant ways: (i) we introduce an initialization algorithm to identify lower-dimensional subspaces of influential directions to seed the gradient-free algorithm for high-dimensional problems, and (ii) we analyze dimension selection criteria to verify the algorithms. Finally, we illustrate the initialized gradient-free active subspace algorithm for a neutronics example implemented with SCALE6.1 for input dimensions up to 7700.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Adsorption Processes during Electrochemical Atomic Layer Deposition of Gold

Electrochemical atomic layer deposition (e-ALD) technique offers a simple and effective "wet chemistry" approach enabling high-precision monolayer-by-monolayer deposition of metal films. The process of e-ALD of Au involves lead underpotential deposition (PbUPD) followed by its redox replacement by a Au monolayer. The time evolution of the deposit mass during "one-pot" Au e-ALD is known to exhibit a unique three-stage response that is presently not well understood. In this work, we probe this response using voltammetry, electrochemical quartz crystal microgravimetry (e-QCM), and chronoamperometry to unravel the underlying mechanistic events during Au e-ALD. Furthermore, the presence of adsorbed Au +3 -ligand complex(es) (Au-L) on the Au surface is established. In stage I of e-ALD, this Au-L adsorbed layer is reduced to Au while a Pb UPD adlayer is formed. In stage II, the Pb UPD adlayer undergoes spontaneous surface-limited redox replacement by nobler Au under open-circuit conditions. Finally, in stage III, re-adsorption of the Au-L occurs on the newly deposited Au. Quantitative analysis of the deposit mass transients obtained under a variety of conditions provides an estimate of the Au-L mass and its molecular weight.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Characterizing Spatial and Temporal Variability of California’s Coastal Upwelling Using a Satellite-Derived CUTI Index

Ocean upwelling off California is a wind-driven coastal process with complex interactions between spatial wind patterns and sea surface temperatures. Large-scale spatial and temporal upwelling characterizations are traditionally based on numerical models, while quantifying upwelling with direct observations is not straightforward. To complement model-based upwelling characterizations, here we use satellite estimates of winds, sea surface temperatures, and ocean currents along the California coast to calculate the coastal upwelling transport index (CUTI), originally calculated from a numerical ocean model. The CUTI framework accounts for both Ekman and geostrophic offshore-directed ocean transport, the latter of which is often neglected in satellite-based upwelling assessments. The approach yields the CUTI over a 30-yr period at a daily temporal and 0.25° spatial resolution to analyze upwelling patterns, with focus on potential Morro Bay and Humboldt wind energy areas. Morro Bay (CUTI median of 0.63 m 2 s −1 ) exhibits stronger, more consistent upwelling throughout the year, whereas Humboldt (CUTI median of 0.45 m 2 s −1 ) exhibits a pronounced seasonal cycle with strongest upwelling in the summer and occasional downwelling in winter. The cluster analysis of 1993–2022 satellite maps of CUTI identifies four characteristic spatial upwelling patterns along the coast, corresponding to distinct spatial distributions of sea surface temperature anomalies, Ekman transport, and geostrophic ocean water transport. This dataset provides an observation-based foundation for characterizing natural coastal upwelling off the California coast, showing good agreement with the original model CUTI while being based on satellite data and offering increased spatial resolution.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Doppler-Lidar Evaluation of HRRR-Model Skill at Simulating Summertime Wind Regimes in the Columbia River Basin during WFIP2

Complex-terrain locations often have repeatable near-surface wind patterns, such as synoptic gap flows and local thermally forced flows. An example is the Columbia River Valley in east-central Oregon-Washington, a significant wind-energy-generation region and the site of the Second Wind-Forecast Improvement Project (WFIP2). Data from three Doppler lidars deployed during WFIP2 define and characterize summertime wind regimes and their large-scale contexts, and provide insight into NWP model errors by examining differences in the ability of a model [NOAA’s High-Resolution Rapid-Refresh (HRRR-version1)] to forecast wind-speed profiles for different regimes. Seven regimes were identified based on daily time series of the lidar-measured rotor-layer winds, which then suggested two broad categories. First, in three regimes the primary dynamic forcing was the large-scale pressure gradient. Second, in two regimes the dominant forcing was the diurnal heating-cooling cycle (regional sea-breeze-type dynamics), including the marine intrusion previously described, which generates strong nocturnal winds over the region. The other two included a hybrid regime and a non-conforming regime. For the large-scale pressure-gradient regimes, HRRR had wind-speed biases of ~1 m s -1 and RMSEs of 2-3 m s -1 . Errors were much larger for the thermally forced regimes, owing to the premature demise of the strong nocturnal flow in HRRR. Thus, the more dominant the role of surface heating in generating the flow, the larger the errors. Major errors could result from surface heating of the atmosphere, boundary-layer responses to that heating, and associated terrain interactions. Finally, measurement/modeling research programs should be aimed at determining which modeled processes produce the largest errors, so those processes can be improved and errors reduced.

17 WIND ENERGY↗
DOE OSTI2022

Studies on the Fundamental Mechanisms of Niobium Electropolishing

To improve the superconducting performance of niobium SRF cavities, electropolishing (EP) with a sulfuric and hydroflouric acid mixture is used. The chemistry of this reaction is complex due to the interactions between diffusion mechanisms, surface oxide structure, and multiple chemical species. Past studies on the EP process have produced a certain set of optimum parameters that have been used successfully for a long time. However, two recent developments have called the efficacy of the existing EP process into question. Since the introduction of nitrogen doping the surface quality of some cavities has been very poor. Also, EP performed at colder than standard temperatures leads to an increase in the cavity performance. To understand these questions, we perform a multivariate study on the EP process using niobium test samples electropolished at different temperatures and potentials. We find that electropolishing at lower potentials leads to rough surface features such as pitting and grain etching. Some of the surface features show similarities to features seen in niobium cavities. The effect of electropolishing temperature is not clear based on the results of this study.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Gradient-Free Construction of Active Subspaces for Dimension Reduction

Recent developments in the field of reduced order modeling - and in particular, active subspace construction - have made it possible to efficiently approximate complex models by constructing low-order response surfaces based upon a small subspace of the original high dimensional parameter space. These methods rely upon the fact that the response tends to vary more prominently in a few dominant directions defined by linear combinations of the original inputs, allowing for a rotation of the coordinate axis and a consequent transformation of the parameters. In this talk, we discuss a gradient free active subspace algorithm that is feasible for high dimensional parameter spaces where finite-difference techniques are impractical. We illustrate an initialized gradient-free active subspace algorithm for a neutronics example implemented with SCALE6.1, for input dimensions up to 7700.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cybersecurity Considerations for Grid-Connected Batteries with Hardware Demonstrations

The share of renewable and distributed energy resources (DERs), like wind turbines, solar photovoltaics and grid-connected batteries, interconnected to the electric grid is rapidly increasing due to reduced costs, rising efficiency, and regulatory requirements aimed at incentivizing a lower-carbon electricity system. These distributed energy resources differ from traditional generation in many ways including the use of many smaller devices connected primarily (but not exclusively) to the distribution network, rather than few larger devices connected to the transmission network. DERs being installed today often include modern communication hardware like cellular modems and WiFi connectivity and, in addition, the inverters used to connect these resources to the grid are gaining increasingly complex capabilities, like providing voltage and frequency support or supporting microgrids. To perform these new functions safely, communications to the device and more complex controls are required. The distributed nature of DER devices combined with their network connectivity and complex controls interfaces present a larger potential attack surface for adversaries looking to create instability in power systems. To address this area of concern, the steps of a cyberattack on DERs have been studied, including the security of industrial protocols, the misuse of the DER interface, and the physical impacts. These different steps have not previously been tied together in practice and not specifically studied for grid-connected storage devices. In this work, we focus on grid-connected batteries. We explore the potential impacts of a cyberattack on a battery to power system stability, to the battery hardware, and on economics for various stakeholders. We then use real hardware to demonstrate end-to-end attack paths exist when security features are disabled or misconfigured. Our experimental focus is on control interface security and protocol security, with the initial assumption that an adversary has gained access to the network to which the device is connected. We provide real examples of the effectiveness of certain defenses. This work can be used to help utilities and other grid-connected battery owners and operators evaluate the severity of different threats and the effectiveness of defense strategies so they can effectively deploy and protect grid-connected storage devices.

25 ENERGY STORAGE↗
DOE OSTI2021

DIISC-II: Unveiling the Connections between Star Formation and Interstellar Medium in the Extended Ultraviolet Disk of NGC 3344

We present our investigation of the extended ultraviolet (XUV) disk galaxy, NGC 3344, conducted as part of Deciphering the Interplay between the Interstellar medium, Stars, and the Circumgalactic medium survey. We use surface and aperture photometry of individual young stellar complexes to study star formation and its effect on the physical properties of the interstellar medium. We measure the specific star formation rate (sSFR) and find it to increase from 10 –10 yr –1 in the inner disk to >10 –8 yr –1 in the extended disk. This provides evidence for inside-out disk growth. If these sSFRs are maintained, the XUV disk stellar mass can double in ~0.5 Gyr, suggesting a burst of star formation. The XUV disk will continue forming stars for a long time due to the high gas depletion times (τ dep ). The stellar complexes in the XUV disk have high-Σ H I and low-Σ SFR with τ dep ~ 10 Gyr, marking the onset of a deviation from the traditional Kennicutt–Schmidt law. We find that both far-ultraviolet (FUV) and a combination of FUV and 24 μm effectively trace star formation in the XUV disk. Hα is weaker in general and prone to stochasticities in the formation of massive stars. Investigation of the circumgalactic medium at 29.5 kpc resulted in the detection of two absorbing systems with metal-line species: the stronger absorption component is consistent with gas flows around the disk, most likely tracing inflow, while the weaker component is likely tracing corotating circumgalactic gas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics↗
DOE OSTI2026

Stratospheric aerosol forcing for CMIP7 – Part 1: optical properties for pre-industrial, historical, and scenario simulations

Stratospheric aerosols, most of which originate from explosive volcanic sulfur emissions into the stratosphere, are a key natural driver of climate variability. They are thus a forcing provided by the Coupled Model Intercomparison Project (CMIP) Climate Forcings Task Team to climate modelling groups participating in phase 7 of CMIP. For the historical period, we provide two datasets covering 1750–2023: (i) a volcanic upper tropospheric-stratospheric sulfur emission dataset, documented in a companion paper; and (ii) a stratospheric sulfate aerosol optical property dataset, documented in this paper. For the satellite era (from 1979 onwards), stratospheric aerosol optical properties are derived from the Global Space-based Stratospheric Aerosol Climatology (GloSSAC) dataset. For the pre-satellite era (1750–1978), optical properties are derived from our volcanic SO 2 emission dataset using a new version of the reduced-complexity volcanic aerosol model Easy Volcanic Aerosol (Height) (EVA_H v2). A background, non-volcanic stratospheric aerosol climatology is derived from the 1998–2001 period with a trend over 1850–1978 accounting for increasing anthropogenic aerosols. A monthly stratospheric aerosol climatology is derived from the 1850–2021 average for both pre-industrial and scenario (future) simulations, with a 9-year ramp over 2022–2030 for scenario simulations to ensure a smooth transition from the historical period. CMIP7 simulations should use version 2.2.1 of our pre-industrial and historical datasets, and version 2.2.2 of our scenario dataset. Our methodology to produce historical aerosol optical properties significantly differs from CMIP6 for the pre-satellite era, and the resulting forcings in turn largely differ. In particular, the CMIP6 dataset was mostly based on the sparse and uncertain pyrheliometer record, which resulted in strongly underrepresented emissions from small-to-moderate magnitude eruptions. The resulting bias is addressed in CMIP7, which is entirely emission-derived in the pre-satellite era and uses more recent ice-core-based volcanic sulfur emission inventories than CMIP6. Our approach results in an overall larger volcanic aerosol forcing for CMIP7, with the 1850–2014 mean mid-visible global mean stratospheric aerosol optical depth (SAOD) in CMIP7 (0.0138) being 29 % higher than in CMIP6 (0.0107). The pre-industrial mean of the same variable is 26 % higher in CMIP7 (0.0135, derived from the historical 1850–2021) than CMIP6 (0.0107, derived from the historical 1850–2014 mean). Using a reduced-complexity climate model, we simulate a global mean surface temperature that is 0.07 °C colder for 1850–1900 when using the CMIP7 dataset instead of CMIP6, whereas 2000–2014 is 0.03 °C warmer in CMIP7. Our dataset also exhibits lower forcing for 1960–1980, resulting in temperatures 0.06 °C warmer when averaged over 1960–1990, a period for which CMIP6 climate models exhibit a cold bias. Given the large uncertainties characterizing the dataset, in particular for the pre-satellite era, we advise against treating the CMIP7 or CMIP6 dataset as uniquely superior for any specific year and highlight the need for further evaluation. We conclude the study by discussing sources of uncertainty for the dataset, future research avenues to improve it, as well as requirements to operationalize the production of the dataset, i.e. extend it and update it on an annual basis instead of every 5–7 years following CMIP cycles.

Aubry, Thomas J. [Univ. of Exeter, Devon (United K↗
NASA NTRS1974

Six-color photometry of Iapetus, Titan, Rhea, Dione and Tethys

The extensive photometric observations of Titan, Iapetus, Rhea, Dione and Tethys have made it possible to separate the solar phase and orbital phase contributions to the observed light variations of these satellites. For Titan, the wavelength dependence of its solar phase coefficient has been obtained. This dependence should prove useful in constructing future model atmospheres. The other four satellites show a surprising array of different photometric behaviors. Despite these differences, all four satellites have similar spectral reflectivities. Clearly Iapetus, Rhea, Dione and Tethys are complex objects, varying substantially from one another in surface structure and/or composition.

Noland, M.↗
NASA NTRS1973

Trace element abundances and petrology of separates from Apollo 15 soils

Nine petrographically distinct separates from Apollo 15 coarse soils were characterized by electron microprobe and analyzed by neutron activation analysis for Ag, Au, Bi, Br, Cd, Cs, Ge, In, Ir, Rb, Re, Sb, Se, Te, Tl, U, and Zn. Like some alkali-poor anorthosites from Apollo 16, 15102 anorthosite is low in meteoritic siderophiles but enriched in Tl, perhaps by volcanic processes. Norites from 15102 and troctolites from 15302 are lower in KREEP than are Apollo 12 or 14 norites. A possible progenitor of KREEP-rich norite breccias has been found: a mesostasis-rich basalt from 15272 high in KREEP-related elements, but very low in the siderophiles Ir, Re, Au, Sb, and Ge, and hence lacking the ancient meteoritic component that occurs in all lunar norites. At least two varieties of ancient meteoritic component are present in the soil separates from this site, consistent with the complex impact history of the Pre-Imbrian surface.

Morgan, J. W.↗
NASA NTRS1975

Surface energy and surface tension at holes and cracks

The concept of surface tension and surface energy of solids was used by Griffith to obtain a criterion for the extension of cracks in brittle materials. Griffith, however, neglected the stresses due to the normal traction at the crack implied by the surface tension. A complete solution to the problem of an elliptic hole in an infinite plate with surface tension loading at the hole is given. Complex potentials are given in closed form in terms of elliptic integrals of the first, second, and third kinds. Stress distributions are studied. For a flat crack, the nature of the singularity at the tip is shown to be radically different from that usually encountered in fracture mechanics. The implications of our analysis for theories of fracture in brittle materials are discussed.

Rajapakse, Y. D. S.↗
NASA NTRS1975

Ultraviolet complex refractive index of Martian dust Laboratory measurements of terrestrial analogs

The optical complex index of refraction of four candidate Martian surface materials has been determined between 0.185 and 0.4 microns using a modified Kubelka-Munk scattering theory. The cadidate materials were limonite, andesite, montmorillonite, and basalt. The effect of scattering has been removed from the results. Also presented are diffuse reflection and transmission data on these samples.

Egan, W. G.↗
NASA NTRS1977

Unsteady supersonic aerodynamic theory by the method of potential gradient

A generalized solution of the hyperbolic wave equation has been derived. The method used has been further developed to relate the velocity components at a field point to the potential gradient distribution in the dependence domain. Singular integrals have been evaluated in closed form, while numerical integration methods are suggested for treating more complex but analytic functions. Idealization of the lifting surfaces by trapezoidal elements with two sides parallel to the streamlines is computationally efficient because line integrations along the other two sides need only be considered. Furthermore, all the integrands vanish on the Mach cone and the need for determining the hyperbolic curves of intersection of the cone with the lifting surface is avoided. Generalized aerodynamic coefficients for three AGARD planforms have been calculated and compared with the available results.

Jones, W. P.↗
NASA NTRS1978

Application of the laser velocimeter to airfoil research

A laser velocimeter (LV) was installed in the Langley V/STOL tunnel to measure the velocity field about a wing with a NACA 0012 airfoil section. These measurements were compared at low angle of attack with a two dimensional, viscous flow prediction program. The velocity field over the wing in a fully stalled condition was also measured by the LV. The unique ability of the LV to measure absolute flow magnitude and direction without prior knowledge of general flow direction was demonstrated in the complex separated reverse flows near the wing upper surface at the high angle of attack. The general characteristics of the flow field over the stalled wing were substantiated by a vapor screen flow visualization technique.

Hoad, D. R.↗