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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Graphene: a Barrier to Hydrogen Permeation

Small area freestanding monolayer graphene has been shown to be impermeable to standard gases including hydrogen and helium.1 Several recent reports have suggested that graphene can be used as a hydrogen permeation barrier on metals.2 Those studies have relied on electrochemical hydrogen permeation measurements, which do a good job reproducing bulk permeability compared to gaseous diffusion but do not always reflect the real surface effects due to the difference in driving forces. This problem is magnified when measuring the permeability of thin coatings, which are dominated by surface effects. For this reason, we performed gas driven hydrogen permeation measurements of graphene coated metal samples. The diffusion of hydrogen through a metal can be described using Fick's and Sievert's Laws. Graphene-coated copper foils were prepared using chemical vapor deposition (CVD) with a methane precursor. Photo-reduced graphene samples were prepared by first sputtering a layer (∼15 nm) of copper on top of stainless steel foils. Graphene oxide in ethanol solutions were then drop cast on the surface and photo reduced using a neon lamp. A custom-designed apparatus has been assembled for measuring the hydrogen permeability of various materials. The operating principle of the system is as follows: A sample is sealed between the fore-sample and post-sample chambers using standard vacuum gaskets. Hydrogen is introduced into the fore sample region at varying pressures while the post sample region is maintained under high vacuum. Due to the concentration gradient, hydrogen then diffuses through the material and is detected using a quadrupole mass spectrometer. This process is repeated at several temperatures. The mass spectrometer was calibrated using an orifice with known conductance in place of the sample. Data collection and reduction were automated using scripts written in LabVIEW and Octave, respectively. We saw a decrease in the hydrogen permeability of copper after adding graphene to the surface for small temperature steps. This result is also observed when considering temperature steps of 20 K. Future Work: Apply this methodology to graphene-coated 316L stainless steel. The hydrogen permeability of 316L steel should also decrease with the addition of graphene to the surface. Determine methods for graphene defect reduction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Surface‐Enforced Alignment of Reprogrammable Liquid Crystalline Elastomers

Abstract Liquid crystalline elastomers (LCEs) are stimuli‐responsive materials capable of undergoing large deformations. The thermomechanical response of LCEs is attributable to the coupling of polymer network properties and disruption of order between liquid crystalline mesogens. Complex deformations have been realized in LCEs by either programming the nematic director via surface‐enforced alignment or localized mechanical deformation in materials incorporating dynamic covalent chemistries. Here, the preparation of LCEs via thiol‐Michael addition reaction is reported that are amenable to surface‐enforced alignment. Afforded by the thiol‐Michael addition reaction, dynamic covalent bonds are uniquely incorporated in chemistries subject to surface‐enforce alignment. Accordingly, LCEs prepared with complex director profiles are able to be programmed and reprogrammed by (re)activating the dynamic covalent chemistry to realize distinctive shape transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Biocompatibility of NbTaTiVZr with Surface Modifications for Osteoblasts

Here, we report a potential biomedical material, NbTaTiVZr, and the impact of surface roughness on the osteoblast culture and later behavior based on in vitro tests of preosteoblasts. Cell activities such as adhesion, viability, and typical protein activity on NbTaTiVZr showed comparable results with that of commercially pure Ti (CP-Ti). In addition, NbTaTiVZr with a smooth surface exhibits better cell adhesion, viability, and typical protein activity which shows that surface modification can improve the biocompatibility of NbTaTiVZr. This supports the biological evidence and shows that NbTaTiVZr can potentially be evaluated as a biomedical material for clinical use.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1999

Feature Profile Evolution of SiO2 Trenches In Fluorocarbon Plasmas

Etching of silicon microstructures for semiconductor manufacturing in chlorine plasmas has been well characterized. The etching proceeds in a two-part process, where the chlorine neutrals passivate the Si surface and then the ions etch away SiClx. However, etching in more complicated gas mixtures and materials, such as etching of SiO2 in Ar/C4F8, requires knowledge of the ion and neutral distribution functions as a function of angle and velocity, in addition to modeling the gas surface reactions. In order to address these needs, we have developed and integrated a suite of models to simulate the etching process from the plasma reactor level to the feature profile evolution level. This arrangement allows for a better understanding, control, and prediction of the influence of equipment level process parameters on feature profile evolution. We are currently using the HPEM (Hybrid Plasma Equipment Model) and PCMCM (Plasma Chemistry Monte Carlo Model) to generate plasma properties and ion and neutral distribution functions for argon/fluorocarbon discharges in a GEC Reference Cell. These quantities are then input to the feature scale model, Simulation of Profile Evolution by Level Sets (SPELS). A surface chemistry model is used to determine the interaction of the incoming species with the substrate material and simulate the evolution of the trench profile. The impact of change of gas pressure and inductive power on the relative flux of CFx and F to the wafer, the etch and polymerization rates, and feature profiles will be examined. Comparisons to experimental profiles will also be presented.

Hwang, Helen↗
NASA NTRS2007

Visual Inspection of Surfaces

This presentation evaluates the parameters that affect visual inspection of cleanliness. Factors tested include surface reflectance, surface roughness, size of the largest particle, exposure time, inspector and distance from sample surface. It is concluded that distance predictions were not great, particularly because the distance at which contamination is seen may depend on more variables than those tested. Most parameters estimates had confidence of 95% or better, except for exposure and reflectance. Additionally, the distance at which surface is visibly contaminated decreases with increasing reflectance, roughness, and exposure. The distance at which the surface is visually contaminated increased with the largest particle size. These variables were only slightly affected the observer.

Hughes, David↗
NASA NTRS1991

Unsteady surface pressure measurements on a slender delta wing undergoing limit cycle wing rock

An experimental investigation of slender wing limit cycle motion known as wing rock was investigated using two unique experimental systems. Dynamic roll moment measurements and visualization data on the leading edge vortices were obtained using a free to roll apparatus that incorporates an airbearing spindle. In addition, both static and unsteady surface pressure data was measured on the top and bottom surfaces of the model. To obtain the unsteady surface pressure data a new computer controller drive system was developed to accurately reproduce the free to roll time history motions. The data from these experiments include, roll angle time histories, vortex trajectory data on the position of the vortices relative to the model's surface, and surface pressure measurements as a function of roll angle when the model is stationary or undergoing a wing rock motion. The roll time history data was numerically differentiated to determine the dynamic roll moment coefficient. An analysis of these data revealed that the primary mechanism for the limit cycle behavior was a time lag in the position of the vortices normal to the wing surface.

Arena, Andrew S., Jr.↗
DOE OSTI2024

Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP 2 through Ab Initio Grand Canonical Monte Carlo

In this study, the high catalytic reactivity of ruthenium phosphide (RuP 2 ) has been identified by first-principles density functional theory (DFT) calculations for the electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered by applying the ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration of possible surfaces. Combined with surface-phase Pourbaix diagrams, we are able to identify the actual surfaces that obtained under specific experimental environments, thus leading to a more accurate understanding of the nature of the active sites and the binding strength of adsorbates. Specifically, through hundreds of surface reconstructions and hydrogenation states generated with ai-GCMC, we identify the most favorable surface phases of RuP 2 under aqueous acidic conditions. We discover that the HER activity is determined by multiple surfaces with different stoichiometries within a narrow electrode potential window. Low HER overpotential (η) has been found for each of the identified surfaces, as low as 0.04 V. High H-coverage reconstructed surfaces have been discovered under acidic conditions, and the surface Ru sites introduced by additional Ru adatoms or exposed by P-vacancies serve as the active sites for HER based on their nearly reversible H binding. Furthermore, this work provides atomistic insights into the origin of high HER activity on RuP 2 by exploring the dynamic surface phases of electrocatalysts and features a generalizable method to explore the reconstructed/hydrogenated surface space as a function of experimental conditions.

25 ENERGY STORAGE↗
DOE OSTI2018

HyMARC (Core): SNL Effort

Storage of hydrogen onboard vehicles is one of the critical technologies needed to create hydrogen-fueled transportation systems that can improve energy efficiency, resiliency, and energy independence reduce oil dependency. Stakeholders in developing hydrogen infrastructure (e.g., state governments, automotive original equipment manufacturers, station providers, and industrial gas suppliers) are currently focused on high-pressure storage at 350 bar and 700 bar, in part because no viable solid-phase storage material has emerged. Early-state research to develop foundational understanding of solid-state storage materials, including novel sorbents and highdensity hydrides, is of high importance because of their unique potential to meet all DOE Fuel Cell Technologies Office targets and deliver hydrogen with lower storage pressures and higher onboard densities. However, existing materials suffer from thermodynamic and kinetic limitations that prevent their application as practical H2 storage media. Sandia's overall objectives and responsibilities within HyMARC are to: (1) provide technical leadership to the Consortium at the Director level, as well as through leadership of Task 1 (Thermodynamics), Task 3 (Gas Surface Interactions), and Task 5 (Additives); (2) provide gas sorption and other property data required to develop and validate thermodynamic models of sorbents and metal hydride storage materials, including the effects of 350 bar and 700 bar H2 delivery pressures, serving as a resource for the consortium; (3) identify the structure, composition, and reactivity of gas surface and solid-solid hydride surfaces contributing to ratelimiting desorption and uptake; (4) provide metal hydrides and Metal-Organic Framework (MOF) sorbents in a variety of formats tailored for specific consortium tasks; (5) develop sample preparation methods and experimental protocols to enable facile use of the new characterization probes employed by the Consortium; (6) apply SNL multiscale codes to discover diffusion pathways and mechanisms of storage materials; and (7) elucidate the role of additives in promoting hydrogen storage reactions.

08 HYDROGEN↗
NASA NTRS1989

Antistatic sprays

Antistatic sprays from several different manufacturers are examined. The sprays are examined for contamination potential (i.e., outgassing and nonvolatile residue), corrosiveness on an aluminum mirror surface, and electrostatic effectiveness. In addition, the chemical composition of the antistatic sprays is determined by infrared spectrophotometry, mass spectrometry, and ultraviolet spectrophotometry. The results show that 12 of the 17 antistatic sprays examined have a low contamination potential. Of these sprays, 7 are also noncorrosive to an aluminum surface. And of these, only 2 demonstrate good electrostatic properties with respect to reducing voltage accumulation; these sprays did not show a fast voltage dissipation rate however. The results indicate that antistatic sprays can be used on a limited basis where contamination potential, corrosiveness, and electrostatic effectiveness is not critical. Each application is different and proper evaluation of the situation is necessary. Information on some of the properties of some antistatic sprays is presented in this document to aid in the evaluation process.

Ming, James E.↗
DOE OSTI2016

Dynamics of magnetized plasma sheaths around a trench

Considering a magnetized plasma sheath, the temporal evolution of the ion properties (the incident ion flux, the ion impact angle, and the incident ion dose) around a rectangular trench is studied numerically. Our results show that the ion flux along the bottom surface greatly reduces in the presence of magnetic field and its uniformity improves, but the magnetic field does not considerably affect the ion flux along the sidewall. In addition, the thickness of the plasma sheath increases by increasing the magnetic field while its conformality to the target surface reduces faster. Moreover, it is shown that any increase in the magnitude (inclination angle) of the magnetic field causes a decrease (an increase) in the angle of incidence of ions on the bottom and sidewall surfaces. Furthermore, in the presence of magnetic field, the ions strike nearly normal to the surface of the bottom while they become less oblique along the sidewall surface. In addition, contrary to the corners of the trench, it is found that the magnetic field greatly affects the incident ion dose at the center of the trench surfaces. Also, it is shown that the incident ion dose along the sidewall is the highest near the center of the sidewall in both magnetized and magnetic-free cases. However, uniformity of the incident ion dose along the sidewall is better than that along the bottom in both magnetized and unmagnetized plasma sheath.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1992

Theoretical characterization of the potential energy surface for NH + NO

The potential energy surface (PES) for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction (CCI) calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics. Addition of NH to NO on a (2)A' surface, which correlated with N2 + OH or H + N2O products, involves barriers of 3.2 kcal/mol (trans) and 6.3 kcal/mol (cis). Experimental evidence for these barriers is found in earlier works. The (2)A' surface has no barrier to addition, but does not correlate with products. Surface crossings between the barrierless (2)A' surface and the (2)A' surface may be important. Production of N2 + OH products is predicted to occur via a planar saddle point of (2)A' symmetry. This is in accord with the preferential formation of II(A') lambda doublet levels of OH in earlier experiments. Addition of NH (1)delta to NO is found to occur on an excited state surface and is predicted to lead to N2O product as observed in earlier works.

Walch, Stephen P.↗
DOE OSTI2023

Global impacts of vegetation clumping on regulating land surface heat fluxes

The clumping index (CI) quantifies the non-random distribution of vegetation across space, which regulates the canopy radiative transfer processes and land surface carbon, water, and energy cycles. However, its impact on global surface energy budget, particularly sensible heat fluxes and surface temperature, is not well understood. Additionally, while there have been studies showing significant seasonal variations in CI, the impacts of these variations on surface energy fluxes remain unclear. In this study, we incorporated satellite-derived spatially and temporally explicit CI data into the Community Land Model version 5 (CLM5) to evaluate the effects of CI on global land energy fluxes. Our results showed that including CI increased the global mean sensible heat flux dissipated from ground by 3.9 W m -2 (~18%), while decreasing the global mean vegetation sensible heat flux by 4.9 W m -2 (~65%), resulting in a total sensible heat decrease of 1.0 W m -2 (~3%). In contrast, CI increased the global mean latent heat flux by 0.8 W m -2 (~2%), primarily due to increased evapotranspiration (up to 11 W m -2 ) in tropical regions. We also found considerable impacts of seasonal variations in CI, particularly on sensible heat fluxes from ground and vegetation in evergreen needleleaf forests and deciduous needleleaf forests. Using constant CI rather than considering seasonal variations resulted in significant overestimation and underestimation of the sensible heat fluxes from vegetation and ground, respectively, in boreal summer. In conclusion, these changes in surface energy fluxes caused by CI and its seasonal variations led to up to 1.7 and 0.5 K differences in simulated mean ground temperature. These findings highlight the importance of including CI and considering its seasonal variations in modeling land surface energy fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Enhancing Magnesite Formation at Low Temperature and High CO2 Pressure: The Impact of Seed Crystals and Minor Components

The formation of magnesite was followed in aqueous solution containing initially added Mg(OH)2 equilibrated with supercritical carbon dioxide (90 atm pressure, 50°C) in the presence of introduced magnesite particles and minor components, Co(II). As expected, the introduction of magnesite particles accelerated the formation of magnesite from solution. However, the formation rate of magnesite was even greater when small concentrations of Co(II) were introduced, indicating that the increased rate of magnesite formation in the presence of Co(II) was not solely due to the addition of a growth promoting surface. Detailed analysis of the magnesite particles by scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), and atom probe tomography (APT) revealed that the originally added Co(II) was concentrated in the center but also present throughout the growing magnesite particles. Addition of the Co(II) in different chemical forms (i.e. as solid phase CoCO3 or Co(OH)2) could alter the growth rate of magnesite depending upon the addition of bicarbonate to the starting solution. Geochemical modeling calculations indicate that this difference is related to the thermodynamic stability of these different phases in the initial solutions. More broadly, these results indicate that the presence of even small concentrations of foreign ions that form carbonate compounds with a similar structure as magnesite can be incorporated into the magnesite lattice, accelerating the formation of anhydrous carbonates in natural environments.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

Aqueous Synthesis of Concave Rh Nanotetrahedra with Defect-Rich Surfaces: Insights into Growth-, Defect-, and Plasmon-Enhanced Catalytic Energy Conversion

The control of morphology in the synthesis of Rh nanocrystals can be used to precisely tailor the electronic surface structure; this in turn directly influences their performance in catalysis applications. Many works have brought attention to the development of Rh nanostructures with low-index surfaces, but limited effort has been devoted to the study of high-index and surface defect-enriched nanocrystals as they are not favored by thermodynamics because of the involvement of high-energy surfaces and increased surface-to-volume ratios. Here, we demonstrate an aqueous synthesis of concave Rh nanotetrahedra (CTDs) serving as efficient catalysts for energy conversion reactions. CTDs are surface defect-rich structures that form through a slow growth rate and follow the four-step model of metallic nanoparticle growth. Via the tuning of the surfactant concentration, the morphology of Rh CTDs evolved into highly excavated nanotetrahedra (HETDs) and twinned nanoparticles (TWs). Unlike the CTD surfaces with abundant adatoms and vacancies, HETDs and TWs have more regular surfaces with layered terraces. Each nanocrystal type was evaluated for methanol electrooxidation and hydrogen evolution from hydrolysis of ammonia borane, and the CTDs significantly showed the best catalytic performance because of defect enrichment, which benefits the surface reactivity of adsorbates. In addition, both CTDs and HETDs have strong absorption near the visible light region (382 and 396 nm), for which they show plasmon-enhanced performance in photocatalytic hydrogen evolution under visible light illumination. CTDs are more photoactive than HETDs, likely because of more pronounced localized surface plasmon resonance hot spots. Lastly, this facile aqueous synthesis of large-surface-area, defect-rich Rh nanotetrahedra is exciting for the fields of nanosynthesis and catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A First-Principles Study of Hydrogen Diffusivity and Dissociation on δ-Pu (100) and (111) Surfaces

The diffusivity and chemical reactivity of hydrogen on the δ-Pu (100) and (111) surfaces has been studied with density functional theory using both spin-polarization and spin–orbit coupling calculations. Comparison of the total electronic density of states and atomic hydrogen diffusion energies indicates that spin-polarization yields accurate results, with spin–orbit coupling yielding slightly smaller barriers to hopping between adsorption sites. On the (100) surface, both sets of calculations indicate that the dissociation reaction for molecular hydrogen is highly active at ambient conditions and results in the hydrogen ions bonded within the Pu surface, similar to hydride formation. In contrast, calculations on the (111) surface indicate a lower barrier for dissociation without the formation of the hydride-like end product. Our results help quantify the effect of spin–orbit coupling on hydrogen surface chemistry on δ-Pu. Additionally, we observe that the degree of resulting corrosion could depend on the specific geometry of the plutonium surface, which could have ramifications for future engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Intentional Uranium Tagging for Material Provenance and Pathway Forensics (LA19-Intentional-Forensics-NDD3Bb): Final Project Report

This report summarizes the outcomes of a 3-year NA-22 exploratory project to research the feasibility of tagging uranium materials, especially nuclear fuels, for nuclear nonproliferation purposes. The experimental focus was on metallic uranium forms under prospective surface and bulk tagging manufacturing and detection scenarios. This study showed that a large number of tags (drawn from an even larger menu of options) could be successfully imparted and detected in both as-built and degraded conditions. These results pave the way for additional R&D studies of surface and bulk tagging of metallic forms of uranium.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
NASA NTRS1985

The First International Satellite Land-Surface Climatology Project (ISLSCP) Field Experiment (FIFE)

The International Satellite Land Surface Climatology Project (ISLSCP) will verify the use of satellite data for the estimation of land-surface properties through field experiments using point measurements on the ground and areal measurements from aircraft overflights. In addition to validating satellite estimates of surface properties, it studies approaches for obtaining areal averages of the radiation, moisture and heat fluxes made using remotely sensed data. The procedure suggested combines the surface point measurements of the fluxes with the aircraft areal observations using a surface energy balance model to interpolate between the point estimates of these fluxes and calculate area-averaged quantities. The surface parameters to be estimated from aircraft observations include: surface radiation temperature, albedo, land cover or vegetation index, and surface soil moisture (the latter to be obtained using passive and active microwave approaches). The area-averages of the surface properties are compared with satellite data where possible. The First ISLSCP Field Experiment is planned for l987 at a site having relatively uniform vegetation cover in the central great plains of the USA. for 1987 at a site having relatively uniform vegetation cover in the central great plains of the USA.

Schmugge, T. J.↗
DOE OSTI2018

Charge gradient microscopy

A method for rapid imaging of a material specimen includes positioning a tip to contact the material specimen, and applying a force to a surface of the material specimen via the tip. In addition, the method includes moving the tip across the surface of the material specimen while removing electrical charge therefrom, generating a signal produced by contact between the tip and the surface, and detecting, based on the data, the removed electrical charge induced through the tip during movement of the tip across the surface. The method further includes measuring the detected electrical charge.

36 MATERIALS SCIENCE↗