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NASA NTRS2005

Applications of Quantum Chemistry to the Study of Carbon Nanotubes

For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:

Jaffe, Richard L.↗

NASA NTRS2007

Aerogel Insulation Applications for Liquid Hydrogen Launch Vehicle Tanks

Aerogel based insulation systems for ambient pressure environments were developed for liquid hydrogen (LH2) tank applications. Solutions to thermal insulation problems were demonstrated for the Space Shuttle External Tank (ET) through extensive testing at the Cryogenics Test Laboratory. Demonstration testing was performed using a 1/10th scale ET LH2 intertank unit and liquid helium as the coolant to provide the 20 K cold boundary temperature. Cryopumping tests in the range of 20K were performed using both constant mass and constant pressure methods. Long-duration tests (up to 10 hours) showed that the nitrogen mass taken up inside the intertank is reduced by a factor of nearly three for the aerogel insulated case as compared to the un-insulated (bare metal flight configuration) case. Test results including thermal stabilization, heat transfer effectiveness, and cryopumping confirm that the aerogel system eliminates free liquid nitrogen within the intertank. Physisorption (or adsorption) of liquid nitrogen within the fine pore structure of aerogel materials was also investigated. Results of a mass uptake method show that the sorption ratio (liquid nitrogen to aerogel beads) is about 62 percent by volume. A novel liquid nitrogen production method of testing the liquid nitrogen physical adsorption capacity of aerogel beads was also performed to more closely approximate the actual launch vehicle cooldown and thermal stabilization effects within the aerogel material. The extraordinary insulating effectiveness of the aerogel material shows that cryopumping is not an open-cell mass transport issue but is strictly driven by thermal communication between warm and cold surfaces. The new aerogel insulation technology is useful to solve heat transfer problem areas and to augment existing thermal protection systems on launch vehicles. Examples are given and potential benefits for producing launch systems that are more reliable, robust, reusable, and efficient are outlined.

Fesmire, J. E.↗

NASA NTRS2011

Characterization of Catalyst Materials for Production of Aerospace Fuels

Due to environmental, economic, and security issues, there is a greater need for cleaner alternative fuels. There will undoubtedly be a shift from crude oil to non-petroleum sources as a feedstock for aviation (and other transportation) fuels. Additionally, efforts are concentrated on reducing costs coupled with fuel production from non-conventional sources. One solution to this issue is Fischer-Tropsch gas-to-liquid technology. Fischer-Tropsch processing of synthesis gas (CO/H2) produces a complex product stream of paraffins, olefins, and oxygenated compounds such as alcohols and aldehydes. The Fisher-Tropsch process can produce a cleaner diesel oil fraction with a high cetane number (typically above 70) without any sulfur or aromatic compounds. This process is most commonly catalyzed by heterogeneous (in this case, silver and platinum) catalysts composed of cobalt supported on alumina or unsupported alloyed iron powders. Physisorption, chemisorptions, scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS) are described to better understand the potential performance of Fischer-Tropsch cobalt on alumina catalysts promoted with silver and platinum. The overall goal is to preferentially produce C8 to C18 paraffin compounds for use as aerospace fuels. Progress towards this goal will eventually be updated and achieved by a more thorough understanding of the characterization of catalyst materials. This work was supported by NASA s Subsonic Fixed Wing and In-situ Resource Utilization projects.

DeLaRee, Ana B.↗

NASA NTRS2012

Characterization of Catalyst Materials for Production of Aerospace Fuels

Best, Lauren M.↗

NASA NTRS2009

Water Contaminant Mitigation in Ionic Liquid Propellant

Appropriate system and operational requirements are needed in order to ensure mission success without unnecessary cost. Purity requirements applied to thruster propellants may flow down to materials and operations as well as the propellant preparation itself. Colloid electrospray thrusters function by applying a large potential to a room temperature liquid propellant (such as an ionic liquid), inducing formation of a Taylor cone. Ions and droplets are ejected from the Taylor cone and accelerated through a strong electric field. Electrospray thrusters are highly efficient, precise, scaleable, and demonstrate low thrust noise. Ionic liquid propellants have excellent properties for use as electrospray propellants, but can be hampered by impurities, owing to their solvent capabilities. Of foremost concern is the water content, which can result from exposure to atmosphere. Even hydrophobic ionic liquids have been shown to absorb water from the air. In order to mitigate the risks of bubble formation in feed systems caused by water content of the ionic liquid propellant, physical properties of the ionic liquid EMI-Im are analyzed. The effects of surface tension, material wetting, physisorption, and geometric details of the flow manifold and electrospray emitters are explored. Results are compared to laboratory test data.

Conroy, David↗

NASA NTRS2017

CO2 Capacity Sorbent Analysis Using Volumetric Measurement Approach

In support of air revitalization system sorbent selection for future space missions, Ames Research Center (ARC) has performed CO2 capacity tests on various solid sorbents to complement structural strength tests conducted at Marshall Space Flight Center (MSFC). The materials of interest are: Grace Davison Grade 544 13X, Honeywell UOP APG III, LiLSX VSA-10, BASF 13X, and Grace Davison Grade 522 5A. CO2 capacity was for all sorbent materials using a Micromeritics ASAP 2020 Physisorption Volumetric Analysis machine to produce 0 C, 10 C, 25 C, 50 C, and 75 C isotherms. These data are to be used for modeling data and to provide a basis for continued sorbent research. The volumetric analysis method proved to be effective in generating consistent and repeatable data for the 13X sorbents, but the method needs to be refined to tailor to different sorbents.

Huang, Roger↗

NASA NTRS2017

CO2 Capacity Sorbent Analysis Using Volumetric Measurement Approach

In support of air revitalization system sorbent selection for future space missions, Ames Research Center (ARC) has performed CO2 capacity tests on various solid sorbents to complement structural strength tests conducted at Marshall Space Flight Center (MSFC). The materials of interest are: Grace Davison Grade 544 13X, Honeywell UOP APG III, LiLSX VSA-10, BASF 13X, and Grace Davison Grade 522 5A. CO2 capacity was for all sorbent materials using a Micromeritics ASAP 2020 Physisorption Volumetric Analysis machine to produce 0C, 10C, 25C, 50C, and 75C isotherms. These data are to be used for modeling data and to provide a basis for continued sorbent research. The volumetric analysis method proved to be effective in generating consistent and repeatable data for the 13X sorbents, but the method needs to be refined to tailor to different sorbents.

Air Revitalization↗

NASA NTRS2017

CO2 Capacity Sorbent Analysis using Volumetric Measurement Approach

In support of air revitalization system sorbent selection for future space missions, Ames Research Center (ARC) has performed CO2 capacity tests on various sorbents to complement structural strength tests from Marshall Space Flight Center (MSFC). The materials of interest are: Grace Davison Grade 544 13x, Honeywell UOP APG III, VSA-10, BASF 13x, and Grace Davison Grade 522 5A. Each sorbents CO2 capacity was measured using a Micromeritics ASAP 2020 Physisorption Volumetric Analysis machine to produce 0C, 10C, 25C, 50C, and 75C isotherms. These datasets were then extrapolated using Langmuir 3-Site and Toth isotherm models to compare with previously measured capacity data from MSFC using a thermogravimetric analysis approach. The modeling and extrapolation from ARC data correlated well with data measured at MSFC.

Air Revitalization↗

NASA NTRS2019

Monolithic Trace-Contaminant Sorbents Fabricated from 3D-Printed Polymer Precursors

The current trace-contaminant (TC) removal technology for use in Extravehicular Activities (EVAs) involves the use of a packed bed of acid-impregnated granular charcoal, which is difficult to regenerate. In this paper, results are presented on the development of vacuum-regenerable TC sorbents for use in the Portable Life Support System (PLSS). The sorbents are derived from 3D-printed polymer monoliths (e.g., honeycomb structures), which are then carbonized and activated in order to develop porosity, and also to enhance the TC-sorption capacity. Results are presented on the following aspects of carbon-sorbent development: (1) precursor selection; (2) monolith fabrication; (3) shape retention and strength; (4) carbon surface and porosity characterization; (5) TC-sorption capacity and vacuum-regeneration; (6) pressure drop; and (7) sub-scale sorbent prototype. The use of predominantly microporous monolithic carbon is associated with the following benefits: (a) high TC-sorption capacity; (b) low pressure drop; (c) rapid vacuum (pressure-swing) desorption due to thin monolith walls and low pressure drop; (d) good thermal management (high thermal conductivity and low adsorption/desorption thermal effects associated with physisorption); and (e) good resistance to dusty environments.

Portable Life Support System (PLSS)↗

NASA NTRSDate not supplied

OPTIMIZING MEASUREMENTS OF THE NEAR-SURFACE WATER CYCLE ON MARS: INSIGHTS FOR HABITABILITY.

The Martian regolith may act as a sink and source of water vapor for the lower atmosphere through processes such as frost formation, physisorption, solid-state hydration, and brine formation [e.g., 1- 12]. These processes are all dependent on temperature and humidity, as well as regolith properties such as porosity, tortuosity, and composition. In particular, the salty nature of the Martian regolith may increase its role in atmosphere-regolith interactions as hygroscopic salts interact with the ambient water vapor. Although to date experimental works near Mars-relevant conditions have constrained some of the potential effects of a salty regolith on water vapor exchange processes [e.g., 13-18], vital in situ measurements are lacking to link these to the near-surface water cycle on Mars. This is because previous and ongoing environmental payloads for landed Mars missions were not designed to investigate atmosphere-regolith exchange processes [12, 19-20]. Resolving the Martian near-surface water cycle is relevant to both climatic processes and astrobiology. There is the potential to presently form (meta)stable brines on Mars; their stability would be largely controlled by water vapor exchange processes [9, 21]. Here we argue for optimizing in situ measurements of water vapor exchange processes and regolith properties to advance our understanding of the local scale Martian water cycle and inform habitability studies.

E G Rivera-Valentin↗

NASA NTRSDate not supplied

TECHNO-ECONOMIC ANALYSIS OF A CRYOGENIC FLUX CAPACITOR FOR GRID STORAGE

The Cryogenic Flux Capacitor (CFC) is a cold, dense fluid storage core with integrated design features that afford the designer flexibility and provide new possibilities for the storage and discharge of energy. The stored energy, in this case, is represented by hydrogen physically bonded within the nanoscale pores within the aerogel composite blanket material, and the process of bonding or debonding is governed by principles of physical adsorption (physisorption) and thermodynamics. The large surface area afforded by the nanoporous aerogel (~1,000 m2/g) allows for storage densities close to, or in some cases exceeding, that of normal boiling point liquids. Its performance easily exceeds what can be achieved via ambient temperature, high-pressure gas storage for an equivalent volume. CFC storage is predicted to be easily scalable, is constructed from readily available commercial materials, lends itself to a range of pressure applications, and is geometry insensitive.

Joshua Schmitt↗

NASA NTRSDate not supplied

Optimizing Surfactant Templating of Yttria-stabilized Zirconia Aerogels for High-temperature Applications: Effect of Anionic & Nonionic Surfactant

Aerogels are useful thermal insulators due to low density, low thermal conductivity, and a tortuous path for solid conduction. However, the formulation must be optimized to increase thermal stability as drastic densification and surface area decrease is often exhibited after high-temperature exposure. Current research investigates yttria-stabilized zirconia (YSZ) aerogels for expected use between 600°C and 1000°C. We anticipate that new sol-gel chemistries will yield YSZ aerogels with retained mesoporous structure, increased surface area, and minimized shrinkage upon high-temperature exposure. This work investigates the anionic surfactant, sodium dodecyl sulfate (SDS), and the nonionic surfactant, Pluronic® P-123, as templating agents to prevent the collapse of the aerogel pore structure upon gelation and drying. To determine the effect of surfactant, characterization techniques such as nitrogen physisorption, x-ray diffraction, and scanning electron microscopy are used. By optimizing surfactant concentration, the thermal stability of YSZ aerogels can be enhanced, producing more efficient thermal insulators.

Rebecca C. Walker↗

NASA NTRSDate not supplied

Understanding thermal stability in doped zirconia aerogels for high temperature applications

The high porosities and low densities of ceramic aerogels offer outstanding insulative performance in applications where weight is a critical factor. The high surface-to-volume ratios and specific surface areas provide extremely low thermal conductivity, but also contribute to rapid densification of the pore structure at elevated temperatures. This densification diminishes their favorable properties and inhibits use of aerogels in high temperature applications. The purpose of this work is the establishment of a design framework for thermally stable, highly porous materials. Here we will review our recent studies on the effects of synthetic parameters and dopant chemistry on the evolution of zirconia-based aerogels. The structural evolution was studied to 1200 °C using nitrogen physisorption, scanning and transmission electron microscopy, and x-ray diffraction. The role of dopant identity and concentration in thermal stability was elucidated. In context of the design framework, dopant chemistry is an aggregate for many closely related material properties, each of which may contribute to aerogel structural evolution. To develop a truly predictive design framework for ceramic-based aerogels, systematic and comprehensive evaluation of thermodynamic and kinetic properties must be performed in conjunction with studies on structural evolution.

aerogel↗

NASA NTRS2023

Thermal Stability of M x O y Doped Zirconia Aerogels (M = Y, Yb, Gd, Ce, Ca) Studied Through 1200°C

The high porosities and low densities of ceramic aerogels offer outstanding insulative performance in applications where weight is a critical factor. The high surface area-to-volume ratios and specific surface areas provide extremely low thermal conductivity, but also contribute to rapid densification of the pore structure at elevated temperatures. This densification diminishes their favorable properties and inhibits use of aerogels in high temperature applications. This work contributes to a design framework for thermally stable aerogels via the study of dopant chemistry (Y, Yb, Gd, Ca, Ce) in zirconia aerogels. The structural evolution was studied to 1200°C using nitrogen physisorption, scanning electron microscopy, and x-ray diffraction. The role of dopant identity and concentration in thermal stability was elucidated. In context of the design framework, dopant chemistry is an aggregate for many closely related material properties, each of which may contribute to aerogel structural evolution. To develop a truly predictive design framework for ceramic-based aerogels, systematic and comprehensive evaluation of thermodynamic and kinetic properties must be performed in conjunction with studies on structural evolution.

aerogel↗

NASA NTRSDate not supplied

Techno-Economic Analysis of Green Hydrogen Energy Storage in A Cryogenic Flux Capacitor

The Cryogenic Flux Capacitor (CFC) is a cold, dense energy storage core that is being studied in the cryo-compressed, about 300 bar and 80K, region of gaseous hydrogen (GH 2 ) storage and liquid hydrogen (LH 2 ) region near the normal boiling point. Hydrogen storage is improved by physically bonding the molecules within the nanoscale pores of the aerogel composite blanket material. The process of bonding or debonding is governed by principles of physical adsorption (physisorption) and thermodynamics. The large surface area afforded by the nanoporous aerogel (~1,000 m 2 /g) allows its storage performance to easily exceed capacities of high-pressure GH 2 storage for an equivalent volume. With the integrated aerogel, subscale tests have shown that storage is increased by about 36% over a simple tank filled with GH 2 at the same operating temperature and pressure. For LH 2 conditions, the CFC is shown to operate at improved densities, but testing is ongoing. For the techno-economic analysis (TEA), the source of hydrogen is compared between onsite steam methane reforming (SMR) and onsite solar photovoltaic (PV) panels providing power to electrolyzers to produce green GH 2 . The TEA compares pure hydrogen produced at a small scale for a 25 MW power system and at a large scale in a 500 MW power system. The system allowed for hydrogen imports and exports at a set price with a tank sized for 10 hours of power production. The two power producing technologies are a combined cycle gas turbine (CCGT) and hydrogen fuel cells. The SMR system uses natural gas as an input and includes a carbon capture and storage (CCS) system. The levelized cost of electricity (LCOE), levelized cost of hydrogen (LCOH), and levelized cost of storage (LCOS) are developed based on the capital cost and operating cost of the systems. The results are shown for current costs using a 2021 benchmark and DOE projections for cost improvements by 2030. The TEA showed that onsite hydrogen generation from SMR has an LCOH of about 1.4 to 2 USD per kg over the life of the plant and the PV hydrogen production LCOH is about 5.2 to 5.5 USD per kg. The LCOS of conventional GH 2 systems is estimated to be $210/MWh and cost of storage for LH 2 systems is $205/MWh for fuel cell systems and $249/MWh for CCGT systems. CFC improved the LCOS of all these systems to $198/MWh, $191/MWh and $233/MWh respectively. The LCOE also improved with conventional systems between $171/MWh and $228/MWh improved by CFC to between $167/MWh and $212/MWh. Using projections for improvement in costs following DOE’s goals by 2030, green hydrogen improved to as low as $78/MWh LCOS and LCOE for conventional cases. CFC improved over conventional storage with the lowest LCOS being $62/MWh and the lowest LCOE being $73/MWh. These results correspond to an LCOH of $2/kg. Finally, the TEA shows how LCOE is improved for hydrogen conditioning and storage over conventional systems and caverns in the 10 to 50 hour range.

Joshua Schmitt↗