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NASA NTRS1974

Tectonism and volcanism of the Tharsis region of Mars

The Tharsis region of Mars, where the planet's largest shield volcanoes are located, is at the center of a fracture system that extends over almost half the surface of the planet. The fractures are tensional and aligned roughly radial to Tharsis and form two opposing fanlike arrangements that converge on the line of the Tharsis volcanoes. The fractures are attributed to a broad asymmetric updoming of the Martian crust centered to the southeast of the volcano line. Formation of the dome took place before the formation of the shield volcanoes. The location of the shields was controlled by the fractures, and volcano formation may have reactivated some of the fractures. The updoming, thought to result from mantle convection, separates eras of different volcanism and appears to have been a discrete and unique event in the history of Mars.

Carr, M. H.↗

DOE OSTI2021

Simultaneously Blocking Chemical Crosstalk and Internal Short Circuit via Gel-Stretching Derived Nanoporous Non-Shrinkage Separator for Safe Lithium-Ion Batteries

The separator, an ionic permeable and electronic insulating membrane between cathode and anode, plays a crucial role in the electrochemical and safety performance of batteries. However, the commercial polyolefin separators not only suffer from inevitable thermal shrinkage at elevated temperature, but also fail to inhibit the hidden chemical crosstalk of reactive gases such as O 2 , leading to often reported thermal runaway (TR) and hence preventing large-scale implementation of high-energy-density lithium-ion batteries. Herein, a nanoporous non-shrinkage separator (GS-PI) was fabricated via a novel gel-stretching orientation approach to eliminate TR. In situ synchrotron small angle X-ray scattering during heating clearly showed that the as-prepared thin GS-PI separator exhibits superior mechanical tolerance at high temperature, thus effectively preventing internal short circuit. Meanwhile, the unique nanoporous structure design further blocks chemical crosstalk and the associated exothermic reactions. Accelerating Rate Calorimetry test revealed that the practical 1 Ah LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622)/graphite pouch cell using GS-PI nanoporous separator show a maximum temperature rise (dT/dt max ) of only 3.7 °C s -1 compared to 131.6 °C s -1 in the case of Al 2 O 3 @PE macroporous separator. Furthermore, despite the reduced pore size, the GS-PI separator demonstrates better cycling stability than conventional Al 2 O 3 @PE separator at high temperature without sacrificing specific capacity and rate capability.

25 ENERGY STORAGE↗

DOE OSTI2021

Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution

The speciation and reactivity of aqueous salt solutions are important for a wide variety of applications. However, application of this information is inhibited by broad disagreement about composition, mechanisms, and structure in concentrated solutions especially. Here, neutron diffraction with isotopic substitution measurements on aqueous zinc chloride solutions are used to calibrate molecular dynamics simulations that include effective electronic polarization. This allows us to probe the origin of speciation and reactivity of zinc chloride-water ion complexes, ZnCl x (H 2 O) y 2-x (x ≤ 4 and y ≤ 6), by comparing the reactivity of species in concentrated (4.5 m) and dilute (0.01 m) conditions. Within the concentrated solution, it is found that the extended solvation environment is dominated by solvent-separated ion complexes whose presence increases the free energy of activation for interconversion of species while simultaneously enhancing their thermodynamic stability. This concentration-dependent reactivity and stability suggests that other reactions, such as the nucleation of solid phases, will also be affected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

An Overview of LO-DuSST (Lunar Occupancy Dust Surface Separation Technologies) Objectives

Of the myriad of issues facing lunar exploration and maintaining an extended lunar presence, lunar dust is possibly the most pervasive. These jagged, chemically reactive, electrostatically charged, sometimes magnetic particles can impact every aspect of a lunar surface mission ranging from abrading extra-vehicular activity (EVA) suits to disrupting lunar vehicle thermal management systems to impeding efficacy of excavation equipment to impacting lunar inhabitant health. NASA’s Lunar Occupancy Dust Surface Separation Technologies (LO-DuSST) task, as a part of the broader Lunar Surface Innovation Initiative (LSII) project, seeks to implement synergistic active and passive lunar dust management and mitigation technologies for an array of applications. One such application is protection of power generation capabilities via solar panel arrays. Plasma dust lofting coupled with a piezoelectric-driven vibration technology will be demonstrated on solar panel surfaces contaminated with lunar dust simulant. Intrinsically low adhesion coatings will be applied to these surfaces to enhance dust removal. Electrostatic repulsion in confined geometries and materials to manage high velocity lunar dust wear will also be investigated. Collectively, these active and passive mitigation technologies will facilitate lunar surface operations including occupancy logistics, landing pad operations, power generation, and transportation. Initial results regarding lunar simulant-contaminated solar panel performance experiments, dust lofting using an electron beam, surface interactions of high velocity lunar dust arising from lunar lander plume-surface interactions, and lunar dust simulant-material interaction experiments will be discussed.

Lunar dust↗

NASA NTRS2020

OMI Measurements of Bromine Monoxide and Implications for Missing Sources of Polar Bromine in GEOS-Chem

The OMI satellite instrument provides total column measurements of bromine monoxide (BrO) with daily global coverage. Reactive bromine compounds (Br and BrO) catalytically destroy ozone in both the stratosphere and troposphere. The current emission scheme of brominated source gases in the GEOS-Chem chemical transport model well represents the stratospheric burden of bromine. However, halogen research in GEOS-Chem has largely focused on the influence of halogens on the tropospheric oxidative capacity. In the troposphere, the distribution of brominated compounds is more variable and significant uncertainties remain in the chemical processes governing the sources and sinks of reactive bromine compounds. In this study, we use GEOS-Chem simulated stratospheric columns of BrO to separate the tropospheric signal of BrO from the OMI total column measurements. The resulting tropospheric BrO columns are used to identify seasonal and regional anomalies in tropospheric BrO not currently represented in GEOS-Chem. In particular, periods of elevated tropospheric BrO during polar spring are observable by OMI, and past studies have connected these so-called "bromine explosion" events to near complete removal of surface ozone. Due to significant uncertainties in the springtime polar source of reactive bromine, many global models, including GEOS-Chem, do not simulate these tropospheric ozone depletion events. Consequently, OMI-based tropospheric columns of BrO are useful tool for investigating the impact of bromine explosion events on tropospheric ozone depletion episodes as well as background air quality.

Wales, Pamela↗

NASA NTRS1973

Fluorine lubricated bearing technology

An experimental program was conducted to evaluate and select materials for ball bearings intended for use in liquid fluorine and/or FLOX. The ability of three different ball-separator materials, each containing nickel, to form and transfer a nickel fluoride film to provide effective lubrication at the required areas of a ball bearing operating in liquid fluorine was evaluated. In addition, solid lubrication of a ball bearing operating in liquid fluorine by either a fused fluoride coating applied to all surfaces of the ball separator or by a fluoride impregnation of porous sintered material ball separators was evaluated. Less bearing wear occurred when tests were conducted in the less reactive FLOX. Bearings fabricated from any of the materials tested would have relatively short wear lives and would require frequent replacement in a reusable engine.

Mallaire, F. R.↗

DOE OSTI2022

Nuclear data uncertainty propagation applied to the versatile test reactor conceptual design

We report the Versatile Test Reactor (VTR) currently under development is a 300 MWth sodium-cooled fast reactor (SFR) fueled with ternary metal alloy fuel, which aims to accelerate the testing of advanced nuclear fuels, materials, instrumentation, and sensors in high flux environments that are necessary to license the next generation of advanced reactor concepts. To support the VTR design process, uncertainties associated with the nuclear data has been propagated through the reactor core neutronics calculation to global parameters of interest, such as the core multiplication factor, kinetic parameters, and various reactivity feedback coefficients, following the sensitivity based uncertainty propagation approach. By folding the sensitivity coefficients, separately computed by the generalized perturbation theory code PERSENT and Monte Carlo code Serpent 2, with the variance-covariance matrices from COMMARA-2.0, we obtain the reaction-wise, isotope-wise, and overall uncertainties for each response of interest due to nuclear data uncertainty. With Serpent 2, the statistical error of the uncertainty is obtained by propagating the statistical error of the sensitivity coefficients through the same process using a newly developed uncertainty propagation method. From both codes, the overall top uncertainty contributors are found to be the cross section of Fe-56 elastic scattering, Na-23 elastic scattering, and U 238 inelastic scattering. The large contributions of the Fe-56 elastic scattering cross sections to global parameters are due to its relatively large relative uncertainty of 5–10% in nuclear data and the large volume of Fe-containing reflector assemblies in the fairly compact VTR core design. Both codes agreed well for the overall uncertainty estimates of all responses of interest, except the delayed neutron fraction, prompt neutron generation time, and the coolant density feedback coefficient, where Serpent 2 yielded a much larger value than PERSENT due to the large statistical error of sensitivity coefficients. The calculated uncertainties are also compared to those associated with other SFR cores. Another outcome of this study is a variance-covariance matrix of reactivity coefficients, which can be used in the subsequent uncertainty propagation to the system level to investigate the impact of identified uncertainties on system responses in the safety analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Impact of Rock Wettability and Mineralization on CO 2 Storage Efficiency in Basalt Reservoirs

Basalt formations have emerged as highly promising targets for geological CO 2 storage due to their abundance of reactive silicate minerals that can rapidly convert dissolved CO 2 into stable carbonate minerals. The efficiency of CO 2 trapping in basalts, however, depends not only on their geochemical reactivity but also on reservoir wettability, which governs how CO 2 partitions among structural, residual, solubility, and mineral trapping mechanisms. However, wettability and mineral kinetics have largely been examined separately, wettability for plume migration and kinetics in terms of mineralization, leaving their coupled impact unquantified. Here, we systematically integrate th ese processes in a reservoir-scale reactive transport model to quantify the impact of three distinct wettability conditions (water-wet, mixed-wet, and CO 2 -wet) on plume migration, mineral precipitation, pore-scale blockage, and long-term immobilization. Results show that under ideal conditions (no mineralization), water-wet systems exhibited plume aspect ratios up to 28% higher than CO 2 -wet systems and promoted at least 60% greater residual trapping. When mineralization was incorporated, mineral trapping accounted for 57%, 53%, and 46% of the total immobilized CO 2 in water-wet, mixed-wet, and CO 2 -wet systems, respectively. Dissolved CO 2 contributed 43-46%, while residual trapping remained below 5%, and mobile CO 2 was substantially reduced due to mineralization, demonstrating that as the system becomes more water-wet, CO 2 is more effectively converted into stable carbonate minerals, although extensive mineral precipitation may lead to pore clogging. A global Sobol-Morris sensitivity analysis further reveals that the kinetic parameters of reactive minerals are the most influential factor, followed by wettability, while salinity has only a minor influence. Furthermore, these findings highlight that wettability is not merely a flow property but a fundamental control on CO 2 mineralization in basalts, with direct implications for site selection for storage projects.

Basalts↗

DOE OSTI2023

High-Fidelity Simulations of Plasma-Assisted Oxidation of Hydrocarbon Fuels Using Nanosecond Pulsed Discharges

Next, a robust and efficient framework for simulating NSPD in multiple dimensions is developed. The reactive Navier-Stokes equations are extended to include a drift-diffusion plasma-fluid model with a local field approximation (LFA) in a finite-volume solver, which uses an adaptive mesh refinement (AMR) strategy to address the wide separation of length scales in the problem. A two-way coupling strategy is used whereby the plasma-fluid model and reactive Navier-Stokes equations are integrated simultaneously. The oxidation of ethylene/air mixtures mediated by NSPD is simulated in a pin-to-pin configuration. All phases of the plasma discharge are simulated explicitly (including streamer ignition, propagation, and connection, as well as the subsequent spark phase), along with the evolution of the plasma during the inter-pulse period. Temporally and spatially-resolved results are presented, with an emphasis on the analysis of heating and energy deposition, as well as of the evolution of the concentration of active particles generated during the NSPD and their influence on ignition.

adaptive mesh refinement↗

DOE OSTI2020

Ammonia Permeation Through Inorganic Membranes

Moisture probes are used in the tritium facility to measure the moisture content of the gas stream. When tritium reacts with nitrogen to form ammonia, the ammonia gas damages the sensitive moisture probe. The gas stream tested during this experiment for moisture probe protection is composed of nitrogen and argon gas in conjunction with ammonia and water vapor. The gas stream is filtered through an inorganic membrane due to the high reactivity of tritium and a residual gas analyzer (RGA) is used to measure the ammonia and water vapor in the gas stream, as well as the permeability of nitrogen and argon through the inorganic membranes. The membranes tested were boron nitride and silver. The permeability was compared for each membrane at different pressures and flow rates. Fourier-transformed infrared spectroscopy (FT-IR) was used to compare the membranes before and after ammonia permeation. Ammonia gas is a byproduct formed from tritium gas reacting with nitrogen in the gas stream, similar to the Haber Process which occurs when hydrogen reacts with nitrogen [2]. The corrosive nature of ammonia damages metals and sensitive instruments such as moisture probes. Moisture probes are essential in various gas and liquid processes for measuring the moisture content of a gas. Membrane research has found that graphene oxide membranes successfully uptake ammonia from the gas stream at a humidity of approximately 30% at which point the pores pin closed, preventing gas permeation. Further research is being conducted to find an inorganic membrane that will prevent ammonia permeation thus circumventing damage to the sensitive moisture probe. The permeation measurements for argon and nitrogen gas and water and ammonia vapor were measured at various pressures of 800, 1000, 1200, 1500, 1800, and 2000 torr. The permeability average (PA) was calculated for each filter using a Barrer calculation. The average permeations for each filter were then compared. The gas composition was measured using the RGA Nitrogen was permeated through the membranes after ammonia permeation and a FT-IR spectrum was obtained. Boron Nitride: As the nitrogen pressure increased, the permeability of the membrane decreased from 800-1200 torr and remained relatively unchanged from 1200-2000 torr. The membrane exhibited a slight decrease in argon permeability from 800-1200 torr and a slight increase from 1500-2000 torr. The boron nitride membrane when permeated with ammonia and nitrogen prevented less ammonia permeation compared to the blank filter. The boron nitride filter demonstrated a decrease in permeability after ammonia permeation. Silver Membrane: When permeated with nitrogen alone, the membrane permeability decreased from 800 torr to 1200 torr. The permeability of the membrane showed little difference as pressure increased from 1200 torr. When permeated with argon, the same phenomenon occurred but on a much smaller scale. When compared to the blank and the boron nitride membranes the silver membrane exhibited significantly lower permeability. This may be in part due to the coating on the silver membrane and differences in pore size of the membranes. During permeation with ammonium hydroxide vapor and nitrogen, the partial pressure of the ammonia increased as compared to the blank membrane. The permeability before and after permeation with ammonia and nitrogen were compared. Permeability values suggested that after being permeated with the ammonia that the permeability for lower pressures increased slightly. There was no significant change in the FT-IR spectrums before and after permeation. Future work: Continue testing various inorganic membranes for ammonia permeation. Further research chemical separation of ammonia from the gas stream, which may prove difficult due to the high reactivity of tritium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Rotational excitation of H2 in collision with H

Rate coefficients for the reactive processes of ortho-para conversion in which the j = 0 rotational level of molecular hydrogen is excited to the j = 1 and j = 3 level by impacts with hydrogen atoms are calculated for temperatures between 30 K and 1000 K using a fully converged complete close-coupled method. Rate coefficients are also obtained for the excitation from the j = 0 to the j = 2 rotational level and from the j = 1 to the j = 3 rotational level. The interference between the direct and reactive channels is taken into account as is the geometric phase resulting from the adiabatic separation of electronic and nuclear motion that generates the potential energy surface. Convenient analytic representations of the rate coefficients are presented.

Sun, Y.↗

NASA NTRS2006

Model-Unified Planning and Execution for Distributed Autonomous System Control

The Intelligent Distributed Execution Architecture (IDEA) is a real-time architecture that exploits artificial intelligence planning as the core reasoning engine for interacting autonomous agents. Rather than enforcing separate deliberation and execution layers, IDEA unifies them under a single planning technology. Deliberative and reactive planners reason about and act according to a single representation of the past, present and future domain state. The domain state behaves the rules dictated by a declarative model of the subsystem to be controlled, internal processes of the IDEA controller, and interactions with other agents. We present IDEA concepts - modeling, the IDEA core architecture, the unification of deliberation and reaction under planning - and illustrate its use in a simple example. Finally, we present several real-world applications of IDEA, and compare IDEA to other high-level control approaches.

Aschwanden, Pascal↗

NASA NTRS1982

Surface profile changes of scuffed bearing surfaces

A phase locked interference microscope capable of resolving depth differences to 30 A and planar displacements of 6000 A was constructed for the examination of the profiles of bearing surfaces without physical contact. This instrument was used to determine surface chemical reactivity by applying a drop of dilute alcoholic hydrochloric acid and measuring the profile of the solid surface before and after application of this probe. Scuffed bearing surfaces reacted much faster than unscuffed ones, but bearing surfaces which had been previously exposed to lubricants containing an organic chloride reacted much more slowly. In a separate series of experiments, a number of stainless steel plates were heated in a nitrogen atmosphere to different temperatures and their reactivity examined later at room temperature. The change of surface contour as a result of the probe reaction followed an Arrhenius type relation with respect to heat treatment temperature. This result could have implications on the scuffing mechanism.

Lauer, J. L.↗

NASA NTRS1982

Microscopic contour changes of tribological surfaces by chemical and mechanical action

An electronic optical laser interferometer capable of resolving depth differences of as low as 30 A and planar displacements of 6000 A was constructed for the examination of surface profiles of bearing surfaces without physical contact. This instrument was used to determine topological chemical reactivity by applying a drop of dilute alcoholic hydrochloric acid and measuring the profile of the solid surface before and after application of this probe. It was found that scuffed bearing surfaces reacted much faster than virgin ones but that bearing surfaces exposed to lubricants containing an organic chloride reacted much more slowly. In a separate series of experiments, a number of stainless steel plates were heated in a nitrogen atmosphere to different temperatures and their reactivity examined later at ambient temperature. The change of surface contour as a result of the probe reaction was found to follow an Arrhenius-type relation with respect to heat treatment temperature. This result could have implications on the scuffing mechanism.

Lauer, J. L.↗

DOE OSTI2025

Influence of americium complexation on the radiation-induced chemical reactivity of sulfophenyl bistriazinyl pyridine (SO 3 -Ph-BTP) towards the nitrate radical

Sulfophenyl bistriazinyl pyridine (SO 3 -Ph-BTP) is a hydrophilic organic ligand used to separate actinides and lanthanides. Dose accumulation and time-resolved studies have previously provided insight into the radiolytic stability and degradation pathways of SO 3 -Ph-BTP in reprocessing environments, but no study has yet addressed the impact of minor actinide complexation on the radiation chemistry of this ligand. To begin to fill this knowledge gap, a systematic, time-resolved study exploring the reactivity of the nitrate radical (NO 3 • ) with SO 3 -Ph-BTP in the presence of trivalent americium, Am(III), has been conducted, which demonstrates enhanced reactivity (an order of magnitude faster) upon metal complexation.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗

DOE OSTI2024

Coupled Transport, Reactivity, and Mechanics in Fractured Shale Caprocks

Abstract Shales are low‐permeability caprocks that confine fluid, such as CO 2 , nuclear waste, and hydrogen, in storage formations. Stress‐induced fractures in shale caprocks provide pathways for fluid to leak and potentially contaminate fresh water aquifers. Fractured shales are also increasingly considered as resources for CO 2 sequestration, enhanced geothermal, and unconventional energy recovery. Injecting reactive fluids into shales introduces chemical disequilibrium, causing an onset of a series of dissolution, precipitation, and fines mobilization mechanisms. The reactions have rapid kinetics and significant impact on porosity and permeability; consequently, flow and storage properties of caprocks. While previous research has explored the separate effects of these reactions, this study aims to uncover their simultaneous occurrence and collective influence. This study unveils these highly coupled transport and reactivity mechanisms by tracking and visualizing the reaction‐induced alterations in the matrix, microcracks, and fractures of shales over time. We conducted brine injection experiments sequentially at pH 4 and 2 in a naturally fractured Wolfcamp shale sample while simultaneously imaging the dynamic processes using X‐ray computed tomography (CT). CT images are validated by finer resolution images obtained using micro‐CT and scanning electron microscopy. We also tracked the sample permeability and fluid chemistry using brine permeability and inductively coupled plasma mass spectrometry, respectively. Findings show that fluid primarily flowed through fractures, dissolving reactive minerals and mobilizing fines on fracture surfaces. Dissolution of fracture asperities under confining stress resulted in the closing of fractures. Clogging in narrow fracture pathways, caused by fines accumulation, diverted fluid flow into matrix pores.

58 GEOSCIENCES↗

DOE OSTI2025

An Evaluation of Actinide Reactivity with CO 2 , O 2 , and O 2 /He Gases using Inductively Coupled Plasma Tandem Mass Spectrometry: Application to Simultaneous Measurement of 241 Am/ 241 Pu Ratios in Unseparated Complex Matrices

Accurate actinide measurements are critical within the field of nuclear science. Traditional methods for actinide quantification require time-consuming sample processing prior to analysis. There is a need for rapid analytical techniques that still maintain a high degree of accuracy. In this work, actinide reactivity was assessed for multiple oxygen-containing reaction gases using quadrupole inductively coupled plasma tandem mass spectrometry (Q-ICP-MS/MS) to evaluate actinide analysis in complex sample matrices without analyte-matrix separation. A novel method was developed to measure 241 Am/ 241 Pu in complex sample matrices using O 2 /He reaction gas with no matrix removal or analyte pre-concentration. This inline method reduces matrix-derived polyatomic interferences that complicate traditional ICP-MS analyses by mass-shifting to 241 Am 16 O + and 241 Pu 16 O 2 + , allowing Am and Pu to be mass separated for simultaneous analysis. While mass shifting is efficient, a small portion of Am + (<1.3%) and Pu + (<1.4%) react to from AmO 2 + and PuO + , respectively. Therefore, a mass balance approach was used, in combination with reactivity determined from 242 Pu and 243 Am standard solutions, to correct for residual 241 PuO + and 241 AmO 2 + . The method was validated by measuring 241 Am/ 241 Pu in Pu isotope standards CRM-136 and CRM-137 (separated in March/April 1970 and February 2022, respectively) in both neat solutions and complex matrices containing diluted soil (NIST SRM 2711a, >1000 µg·g -1 ). Method detection limits of 15.9 and 9.6 fg·g -1 were determined for 241 Am and 241 Pu, respectively, and 241 Am/ 241 Pu ratios were measured with accuracies within <3.5%. In conclusion, this work presents the first direct analysis of 241 Am/ 241 Pu in unseparated complex matrices, advancing capabilities for rapid actinide measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Isotopic fractionation as in-situ sensor of subsurface reactive flow and precursor for rock failure

Greater utilization of subsurface reservoirs perturbs in-situ chemical-mechanical conditions with wide ranging consequences from decreased performance to project failure. Understanding the chemical precursors to rock deformation is critical to reducing the risks of these activities. To address this need, we investigated the coupled flow-dissolution- precipitation-adsorption reactions involving calcite and environmentally-relevant solid phases. Experimentally, we quantified (1) stable isotope fractionation processes for strontium during calcite nucleation and growth, and during reactive fluid flow; (2) consolidation behavior of calcite assemblages in the common brines. Numerically, we quantified water weakening of calcite using molecular dynamics simulations; and quantified the impact of calcite dissolution rate on macroscopic fracturing using finite element models. With microfluidic experiments and modeling, we show the effect of local flow fields on the dissolution kinetics of calcite. Taken together across a wide range of scales and methods, our studies allow us to separate the effects of reaction, flow, and transport, on calcite fracturing and the evolution of strontium isotopic signatures in the reactive fluids.

42 ENGINEERING↗