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In Situ Measurements of Surface Texture with Virtual Environments Support Science-Driven Human Surface Operations on the Moon and Beyond
Visualization tools enabling real-time scientific analysis are important for supporting future astronaut operations on the lunar surface. Such tools can be built into virtual environments to support scientific investigations, as well as situational awareness, real-time decision making, and efficient communication between astronauts and ground and support systems. Understanding how these tools can be optimized for science is essential for upcoming Artemis missions. In this contribution, we discuss how measurements of surface texture at multiple length scales can greatly enhance in situ science on/of the Moon, and eventually Mars, asteroids, and beyond. Roughness measurements at various wavelengths directly support objectives defined in the Artemis Science Plan, including (O1) “understanding planetary processes,” (O2) “understanding volatile cycles,” and (O3) “interpreting the impact history of the Earth-Moon system” . Key scientific analyses enabled by texture measurements at different length scales include: ● Sub-centimeter scales: Texture measurements can help constrain lava flow crystallinity, lava rheology, emplacement flow dynamics, and cooling histories (O1). Measurements of lacunarity (voids in fractal fill space) can shed light on eruptive volatile content, residence time of migrating volatiles, and near-surface volume available for micro-cold trapping of volatiles (O1, O2). ● Centimeter–meter scales: Texture measurements can be used for the differentiation of individual lava flows, the reconstruction of local stratigraphies and emplacement sequences, characterization of post-emplacement surface modification processes (O1, O3). Derived roughness (polarization) metrics can be used in the detection of water ice and characterization of ice properties (e.g., purity, grade, depth, abundance). ● Hectometer–Kilometer scales: Texture measurements can be used to differentiate major geologic surface units and surface structures (O1), constrain the presence of abundant ground ices (O2), and analyze surface modification and estimate surface age (O3). Real-time measurements of surface texture across these multiple length scales will enable efficient sample identification and scientific investigations by future astronauts. To support these investigations and the objective classification of surface texture, virtual environments employed by astronauts should be able to instantaneously convert raw data into processed data (e.g., digital terrain and elevation models) and derived metrics (e.g., RMS, std, Hurst, CPR) and perform statistical analyses (e.g., PCA, outliers, correlation matrices). Such tools are being developed and tested by the Resource Exploration and Science of our Cosmic Environment (RESOURCE) team, a node of NASA’s Solar System Exploration Research Virtual Institute (SSERVI), and are an excellent example of the powerful synergies of human and robotic ground assets critical in the return of humans to the Moon.
Addition of transient kinetics capabilities to an infrared reflection absorption spectroscopy system through synchronized gas pulsing and data acquisition
Surface science methodologies for understanding thermodynamic aspects of surface processes are at an advanced level. However, instrumentation and approaches for extracting kinetic parameters from elementary steps are far less accessible. In this work, we present an approach combining the use of a fast gas pulsing valve synchronized with data acquisition to enable surface transient kinetics studies using infrared reflection absorption spectroscopy. This methodology applies to the study of reversible processes and borrows concepts and ideas from molecular beam scattering and temporal analysis of products. Here, a temporal resolution of ~67 ms is achieved, and this is illustrated through the study of CO adsorption and desorption on a Pd(111) crystal in the presence and absence of background O 2 . The same approach can be extended to other surface spectroscopies, such as X-ray photoelectron spectroscopy, to obtain spectra with high temporal resolution and signal-to-noise ratio and enable future multimodal surface transient kinetic studies aiming at elucidating reaction mechanisms.
Uses of Auger and x ray photoelectron spectroscopy in the study of adhesion and friction
Three studies are described characterizing the possible contributions of surface science to tribology. These include surface contamination formed by the interaction of a surface with the environment, contaminants obtained with diffusion of compounds, and surface chemical changes resulting from selective thermal evaporation. Surface analytical tools such as Auger electron spectroscopy (AES) and x ray photoelectron spectroscopy (XPS) incorporated directly into adhesion and friction systems are primarily used to define the nature of tribological surfaces before and after tribological experimentation and to characterize the mechanism of solid-to-solid interaction. Emphasis is on fundamental studies involving the role of surfaces in controlling the adhesion and friction properties of materials emerging as a result of the surface analyses. The materials which were studied include metals and ceramics such as elemental metals, amorphous alloys (metallic glasses), and silicon-based ceramics.
The surface chemistry of cuprous oxide
The chemical and electronic properties of copper combined with its large natural abundance lend this material to impact a wide range of technological applications, including heterogeneous catalysis. The reactivity of copper in its Cu 1+ oxidation state makes this specific configuration relevant in various chemical reactions, but the facile redox properties of copper make the isolation of individual states for fundamental studies difficult. Here, in this study, we review three Cu 2 O model systems used to study the interaction of Cu 1+ with small molecules making use of surface science techniques: Cu 2 O/Cu(111), thin polycrystalline Cu 2 O films on Cu foil, and bulk Cu 2 O crystals. Advantages and disadvantages of each system are discussed and exemplified through case studies of chemical adsorption and reactivity studies.
Lunar surface scientific experiments and emplaced station science
Lunar surface scientific experiments and emplaced station science
Desert Research and Technology Studies 2005 Report
During the first two weeks of September 2005, the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC) Advanced Extravehicular Activity (AEVA) team led the field test portion of the 2005 Research and Technology Studies (RATS). The Desert RATS field test activity is the culmination of the various individual science and advanced engineering discipline areas year-long technology and operations development efforts into a coordinated field test demonstration under representative (analog) planetary surface terrain conditions. The purpose of the RATS is to drive out preliminary exploration concept of operations EVA system requirements by providing hands-on experience with simulated planetary surface exploration extravehicular activity (EVA) hardware and procedures. The RATS activities also are of significant importance in helping to develop the necessary levels of technical skills and experience for the next generation of engineers, scientists, technicians, and astronauts who will be responsible for realizing the goals of the Constellation Program. The 2005 Desert RATS was the eighth RATS field test and was the most systems-oriented, integrated field test to date with participants from NASA field centers, the United States Geologic Survey (USGS), industry partners, and research institutes. Each week of the test, the 2005 RATS addressed specific sets of objectives. The first week focused on the performance of surface science astro-biological sampling operations, including planetary protection considerations and procedures. The second week supported evaluation of the Science, Crew, Operations, and Utility Testbed (SCOUT) proto-type rover and its sub-systems. Throughout the duration of the field test, the Communications, Avionics, and Infomatics pack (CAI-pack) was tested. This year the CAI-pack served to provide information on surface navigation, science sample collection procedures, and EVA timeline awareness. Additionally, 2005 was the first year since the Apollo program that two pressurized suited test subjects have worked together simultaneously. Another first was the demonstration of recharge of cryogenic life support systems while in-use by the suited test subjects. The recharge capability allowed the simulated EVA test duration to be doubled, facilitating SCOUT proto-type rover testing. This paper summarizes Desert RATS 2005 test hardware, detailed test objectives, test operations and test results.
Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films
Understanding the physical origin of core-level photoemission line shapes can offer valuable information about the chemical and physical properties of surfaces. For instance, in a large number of transition metals oxides, changes in the line shape allow the accurate determination of their oxidation states and cation site symmetry. Yet, despite this importance, experimental investigations on core-level shifts have been much neglected in recent years. In order to provide further evidence of the physical relevance, we have, in this contribution, introduced a new aspect of interior-, terrace- and edge- atom core-level binding energy shifts to describe monolayers of MnO(001) films grown on an Au(111) substrate. By this means we were able to distinguish the line shape contributions related to different types of atomic sites. Here we show that their relative intensities and energy shifts are able to provide information about the relative amount of under coordinated atoms on the surface and, thus give insights into their catalytic properties. Our findings reveal the importance of a detailed surface science characterization to provide the correct interpretation of distinct photoemission line shapes when considering thin film samples as well as nanostructures in general.
To Land on Europa
The Science Definition Team (SDT) for NASA's Jupiter Icy Moons Orbiter (JIMO) Mission recommends including a lander as an integral part of the science payload of the JIMO Mission. The Europa Surface Science Package (ESSP) could comprise up to 25% of science payload resources. We have identified several key scientific and technical issues for such a lander, including 1) the potential effects of propellant contamination of the landng site, 2) the likely macroscopic surface roughness of potential landing sites, and 3) the desire to sample materials from depths of approximately 1 m beneath the surface. Discussion and consensus building on these issues within the science community is a prerequisite for establishing design requirements.
Investigating Spillover Energy as a Descriptor for Single-Atom Alloy Catalyst Design
The identification of thermodynamic descriptors of catalytic performance is essential for the rational design of heterogeneous catalysts. Here, we investigate how spillover energy, a descriptor quantifying whether intermediates are more stable at the dopant or host metal sites, can be used to design single-atom alloys (SAAs) for formic acid dehydrogenation. Further, using theoretical calculations, we identify NiCu as a SAA with favorable spillover energy and demonstrate that formate intermediates produced after the initial O–H activation are more stable at Ni sites where rate-determining C–H activation occurs. Surface science experiments demonstrated that NiCu(111) SAAs are more reactive than Cu(111) while they still follow the formate reaction pathway. However, reactor studies of silica-supported NiCu SAA nanoparticles showed only a modest improvement over Cu resulting from surface coverage effects. Overall, this study demonstrates the potential of engineering SAAs using spillover energy as a design parameter and highlights the importance of adsorbate–adsorbate interactions under steady-state operation.
Hydrocarbon, Oxidation, Dehydrogenation and Coupling Over Model Metal Oxide Surfaces
Final report for a 24.5 year single investigator project aimed at understanding structure/function relationships in adsorption and reaction on metal oxide surfaces for understanding heterogeneous catalysis. An experimental surface science approach was taken using single crystal surfaces as model catalysts and supplemented by density functional theory (DFT) calculations. Materials studied experimentally and computationally include the base metal oxide SnO 2 and transition metal oxides α-Cr 2 O 3 , α-Fe 2 O 3 and MnO.
Verifying Mars 2020 Sampling and Caching Robotic Functions with Position Budgeting Process and Tool
The Mars 2020 Perseverance Rover was launched on July 30th, 2020 with one of the most complex robotic systems ever implemented on an interplanetary mission. Much of this robotic complexity resides in the Rover Sampling and Caching Subsystem (SCS) to enable collection of Martian samples for eventual return to earth and preparation of surfaces for close-up surface science observations. Two robotic arms are used by SCS: the large Robotic Arm (RA) positions the coring drill and science instruments mounted to the Turret for surface interactions, and the smaller Sample Handling Assembly (SHA) manipulates Sample Tube Assemblies (STA) within the Adaptive Caching Assembly (ACA) to prepare them for sample collection, processing, and hermetic sealing. The robotic arms interact with the Martian surface and other SCS components in many ways and in a variety of configurations, with positioning accuracy requirements ranging from tens of millimeters for some surface interactions down to sub-millimeter accuracy for some ACA interactions.This paper describes the process and tool used to calculate the SCS robotic interaction positioning budgets and verify the as-built hardware when delivered. To ensure that these robotic systems are able to perform their tasks, each robotic interaction with another element was broken down into its composite functions. To calculate a positioning budget margin for each function, an allowable was defined and then compared to the list of error sources that contribute to misalignment. Across the subsystem, over 250 functions were identified to be assessed, with almost 500 error sources feeding into their budget calculations. In addition to using as-built values in the budgets for SCS Verification and Validation (V&V) after the hardware was complete, these budgets were populated with design data during the design phase to identify areas of concern and guide hardware design to ensure positive position budget margins.Because of the size of the SCS team that had inputs to the positioning budgets and the sheer number of items in the budgets that needed to be created, updated, and verified, having a tool that would allow for simultaneous access and robust data integrity and processing was imperative. To accomplish this, a web-based MySQL database was created that allowed users to create function position budgets, link individual errors and allowables to them, and view function position budget margin reports. Each error and allowable records data for lateral, normal, angular, and clocking errors, with the ability to add as-built data for up to four different hardware builds. Margin reports can be generated for either design values alone or replacing design data with as-built data when available. These as-built reports are used for final verification of the SCS positioning requirements. Ultimately, the SCS positioning budget process and database tool led to successful interactions during test and an SCS robotic system that is ready to perform sample acquisition and caching on the surface of Mars.
Science Operations for the 2008 NASA Lunar Analog Field Test at Black Point Lava Flow, Arizona
Surface science operations on the Moon will require merging lessons from Apollo with new operation concepts that exploit the Constellation Lunar Architecture. Prototypes of lunar vehicles and robots are already under development and will change the way we conduct science operations compared to Apollo. To prepare for future surface operations on the Moon, NASA, along with several supporting agencies and institutions, conducted a high-fidelity lunar mission simulation with prototypes of the small pressurized rover (SPR) and unpressurized rover (UPR) (Fig. 1) at Black Point lava flow (Fig. 2), 40 km north of Flagstaff, Arizona from Oct. 19-31, 2008. This field test was primarily intended to evaluate and compare the surface mobility afforded by unpressurized and pressurized rovers, the latter critically depending on the innovative suit-port concept for efficient egress and ingress. The UPR vehicle transports two astronauts who remain in their EVA suits at all times, whereas the SPR concept enables astronauts to remain in a pressurized shirt-sleeve environment during long translations and while making contextual observations and enables rapid (less than or equal to 10 minutes) transfer to and from the surface via suit-ports. A team of field geologists provided realistic science scenarios for the simulations and served as crew members, field observers, and operators of a science backroom. Here, we present a description of the science team s operations and lessons learned.
Direct Comparison of the Activity and Selectivity of Rh 1 Cu and Ni 1 Cu Single-Atom Alloy Sites for Ethanol Decomposition
Ethanol is an important source of clean hydrogen, acetaldehyde, acetic acid, acetate esters, and light hydrocarbons. Controlling the divergent reaction pathways to these products requires understanding how different active sites influence the elementary steps involved. Herein, we present a combined surface science, theory, and nanoparticle catalysis study demonstrating how two single-atom dopants (Rh and Ni) in a Cu host can distinctively alter the selectivity of alcohol conversion. Specifically, our model studies reveal that ethanol reacts on Ni 1 Cu single-atom alloys to selectively produce acetaldehyde, whereas methane and CO are also formed on Rh 1 Cu single-atom alloys. Interestingly, these different reactivities are in contrast to the behavior of the pure metals as Ni(111) and Rh(111) surfaces favor methane/CO and surface carbon/CO, respectively. DFT calculations of reaction pathways and simulated product desorption based on microkinetic analyses explain these reactivity differences, demonstrating that C–C cleavage leading to methane formation has a lower barrier on Rh single-atom sites. To test the catalytic relevance of these fundamental results we synthesized and characterized supported Ni 1 Cu and Rh 1 Cu single-atom alloy nanoparticles with dopant:Cu ratios of 1:200. Flow reactor results revealed that both Ni and Rh increased ethanol conversion over Cu and that Ni 1 Cu catalysts were >99.9% selective to acetaldehyde, while Rh 1 Cu also produced 0.6%–2.6% of equimolar methane and CO between 433 and 493 K, demonstrating that C–C bond cleavage is enabled by isolated Rh sites. Furthermore, these catalytic results bridge the pressure and materials gaps, and together, this study provides insights into how different isolated dopant sites promote different catalytic pathways.
Machine-learning accelerated geometry optimization in molecular simulation
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of thermodynamic and kinetic properties of molecular and crystal structures. This process is slow at the quantum level of theory because it involves an iterative calculation of forces using quantum chemical codes such as density functional theory (DFT), which are computationally expensive and which limit the speed of the optimization algorithms. It would be highly advantageous to accelerate this process because then one could do either the same amount of work in less time or more work in the same time. Here, we provide a neural network (NN) ensemble based active learning method to accelerate the local geometry optimization for multiple configurations simultaneously. We illustrate the acceleration on several case studies including bare metal surfaces, surfaces with adsorbates, and nudged elastic band for two reactions. In all cases, the accelerated method requires fewer DFT calculations than the standard method. In addition, we provide an Atomic Simulation Environment (ASE)-optimizer Python package to make the usage of the NN ensemble active learning for geometry optimization easier.
Understanding of Ag Nanocatalysts for Electrocatalytic CO2 Conversion: Effects of Particle Size and Carbon Support
In this talk, we combined ultrahigh vacuum (UHV) surface science techniques, electrochemical measurements, and computational modeling to investigate Ag based electrocatalysts for CO2 reduction reaction (CO2RR). Our goal is to understand the critical characteristics governing the activity and selectivity of Ag electrocatalysts. Ag electrocatalysts were grown on highly oriented pyrolytic graphite (HOPG) in the UHV chamber, characterized with X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM), and then tested in a custom-built gastight H-cell. Supported by computational modeling based on density functional theory (DFT) calculations and microkinetic modeling (MKM), our studies revealed a strong size-dependent electrocatalytic CO2-to-CO conversion of the Ag nanoparticle electrocatalysts with average particle diameter between 2 to 6 nm. Smaller diameter (< 3 nm) particles favored H2 evolution reaction (HER) due to a high population of Ag edge sites, whereas larger diameter particles favored CO2RR as the population of Ag(100) surface sites grew. We further discovered that electronic interactions between small diameter Ag particles and highly defective carbon supports could break the size-dependent CO2RR reactivity, resulting in highly selective (CO Faradaic Efficiency > 90%) and active Ag nanoparticle electrocatalysts with sizes < 2 nm diameter. This knowledge is key to understand electrocatalysts performance and to ultimately guide electrocatalyst design
Properties of coated and modified surfaces
The ability to create surface and near-surface properties distinct from the bulk properties of a material by means of coating or surface modification techniques is an important new field of development for engineering materials, encompassing ion implantation, plasma processing, reactive deposition methods, ion beam deposition and modification, molecular beam epitaxy, and fast quench thermal processing. Attention is given to specific areas of process control which illustrate (1) the use of process development to control material properties, (2) the importance of surface modification and coating to the tribology and ion-surface interactions of semiconductor film growth, and (3) recent findings in surface science which exemplify potential applications of ion-surface interactions that generate novel material qualities.
Huygens Probe Relay Data Subsystem Anomaly and Recovery
European Space Agency Mission is designed to study the atmosphere and surface of Saturn's largest satellite, Titan carried by the Cassini spacecraft which provides: a) Power for support equipment; b) S-band antenna system; and c) Data storage and playback. Instruments/investigations include: 1) Aerosol Collector Pyrolyzer (ACP). Study of clouds and aerosols in the Titan atmosphere. 2) Descent Imager and Spectral Radiometer (DISR). Aerosol and cloud optical properties and spectroscopy measurements of Titan's atmosphere and surface. 3) Doppler Wind Experiment (DWE). Study of winds from their effect on the Probe during Titan descent. 4) Gas Chromatograph and Mass Spectrometer (GCMS). Chemical composition of gases and aerosols in Titan's atmosphere. 5) Huygens Atmospheric Structure Instrument (HASI). In-situ study of Titan atmospheric physical and electrical properties. 6) Surface Science Package (SSP). Physical properties of Titan's surface and related atmospheric properties.