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NASA NTRS2001

Long-Term Creep and Creep Rupture Behavior of Woven Ceramic Matrix Composites

Tensile creep behavior of SiC/SiNC ceramic matrix composites at elevated temperatures and at various stress levels have been investigated for turbine engine applications. The objective of this research is to present creep behavior of SiC/SiCN composites at stress levels above and below the monotonic proportional limit strength and predict the life at creep rupture conditions. Tensile creep-rupture tests were performed on an Instron 8502 servohydraulic testing machine at constant load conditions up to a temperature limit of 1000 C. Individual creep curves indicate three stages such as primary, secondary, and tertiary. The creep rate increased linearly at an early stage and then gradually became exponential at higher strains. The stress exponent and activation energy were also obtained at 700 and 1000 C. The specimen lifetime was observed to be 55 hrs at 121 MPa and at 700 C. The life span reduced to 35 hrs at 143 MPa and at 1000 C. Scanning electron microscopy observations revealed significant changes in the crystalline phases and creep damage development. Creep failures were accompanied by extensive fiber pullout, matrix cracking, and debonding along with fiber fracture. The creep data was applied to Time-Temperature-Stress superposition model and the Manson-Haferd parametric model for long-time life prediction.

Haque, A.↗

NASA NTRS2016

The Mineralogy, Geochemistry, and Redox State of Multivalent Cations During the Crystallization of Primitive Shergottitic Liquids at Various (f)O2. Insights into the (f)O2 Fugacity of the Martian Mantle and Crustal Influences on Redox Conditions of Martian Magmas.

The (f)O2 [oxygen fugacity] of crystallization for martian basalts has been estimated in various studies to range from IW-1 to QFM+4 [1-3]. A striking geochemical feature of the shergottites is the large range in initial Sr isotopic ratios and initial epsilon(sup Nd) values. Studies by observed that within the shergottite group the (f)O2 [oxygen fugacity] of crystallization is highly correlated with these chemical and isotopic characteristics with depleted shergottites generally crystallizing at reduced conditions and enriched shergottites crystallizing under more oxidizing conditions. More recent work has shown that (f)O2 [oxygen fugacity] changed during the crystallization of these magmas from one order of magnitude in Y980459 (Y98) to several orders of magnitude in Larkman Nunatak 06319. These real or apparent variations within single shergottitic magmas have been attributed to mixing of a xenocrystic olivine component, volatile loss-water disassociation, auto-oxidation during crystallization of mafic phases, and assimilation of an oxidizing crustal component (e.g. sulfate). In contrast to the shergottites, augite basalts such as NWA 8159 are highly depleted yet appear to be highly oxidized (e.g. QFM+4). As a first step in attempting to unravel petrologic complexities that influence (f)O2 [oxygen fugacity] in martian magmas, this study explores the effect of (f)O2 [oxygen fugacity] on the liquid line of descent (LLD) for a primitive shergottite liquid composition (Y98). The results of this study will provide a fundamental basis for reconstructing the record of (f)O2 [oxygen fugacity] in shergottites and other martian basalts, its effect on both mineral chemistries and valence state partitioning, and a means for examining the role of crystallization (and other more complex processes) on the petrologic linkages between olivine-phyric and pyroxene-plagioclase shergottites.

Shearer, C. K.↗

NASA NTRS2016

Characterization of the High-Albedo NEA 3691 Bede

Characterization of NEAs provides important inputs to models for atmospheric entry, risk assessment and mitigation. Diameter is a key parameter because diameter translates to kinetic energy in atmospheric entry. Diameters can be derived from the absolute magnitude, H(PA=0deg), and from thermal modeling of observed IR fluxes. For both methods, the albedo (pv) is important - high pv surfaces have cooler temperatures, larger diameters for a given Hmag, and shallower phase curves (larger slope parameter G). Thermal model parameters are coupled, however, so that a higher thermal inertia also results in a cooler surface temperature. Multiple parameters contribute to constraining the diameter. Observations made at multiple observing geometries can contribute to understanding the relationships between and potentially breaking some of the degeneracies between parameters. We present data and analyses on NEA 3691 Bede with the aim of best constraining the diameter and pv from a combination of thermal modeling and light curve analyses. We employ our UKIRT+Michelle mid-IR photometric observations of 3691 Bede's thermal emission at 2 phase angles (27&43 deg 2015-03-19 & 04-13), in addition to WISE data (33deg 2010-05-27, Mainzer+2011). Observing geometries differ by solar phase angles and by moderate changes in heliocentric distance (e.g., further distances produce somewhat cooler surface temperatures). With the NEATM model and for a constant IR beaming parameter (eta=constant), there is a family of solutions for (diameter, pv, G, eta) where G is the slope parameter from the H-G Relation. NEATM models employing Pravec+2012's choice of G=0.43, produce D=1.8 km and pv≈0.4, given that G=0.43 is assumed from studies of main belt asteroids (Warner+2009). We present an analysis of the light curve of 3691 Bede to constrain G from observations. We also investigate fitting thermophysical models (TPM, Rozitis+11) to constrain the coupled parameters of thermal inertia (Gamma) and surface roughness, which in turn affect diameter and pv. Surface composition can be related to pv. This study focuses on understanding and characterizing the dependency of parameters with the aim of constraining diameter, pv and thermal inertia for 3691 Bede.

Wooden, Diane H.↗

NASA NTRS2016

Characterization of the High-Albedo NEA 3691 Bede

magnitude↗

NASA NTRS2018

A Study of Shape Memory Polymer Based Slat-Cove Filler

Aircraft noise reduction is an application of current intense interest for which smart materials show significant potential. Specifically, the aeroacoustic noise produced by the unsteady aerodynamic flow about the leading-edge high-lift device, such as leading-edge slat, of typical transport-aircraft wings is of particular interest. Concepts with the most promise to mitigate this noise source, most notably the slat-cove filler concept, have focused on highly reconfigurable structures that change shape between different phases of the flight envelope. These shape changes often involve large deformation, which has stimulated the consideration of shape memory materials. In recent years, shape memory materials (SMMs) have drawn greater interest for applications such as smart fabrics, intelligent medical devices, self-deployable space structures, morphing structures and packaging. Compared to other shape memory materials, like shape memory alloys (SMAs) or shape memory ceramics (SMCs), shape memory polymers (SMPs) have desirable advantages such as high elastic deformation to enable large shape change, broad tailorability of mechanical properties, potential biocompatibility and biodegradability, ductility, light weight and ease of processing. However, SMPs still have some critical disadvantages such as insufficient mechanical and thermal characteristics for structural applications, low recovery stress, and long response time. The new LaRC shape memory thermosetting polymer composite (LaRC-SMPC) discussed herein was synthesized with nontoxic monomers and conductive/magnetic fillers to yield enhanced thermal/mechanical characteristics and faster response times. LaRC-SMPCs with a variety of fiber reinforcements [Kevlar®, carbon fiber (standard and thin-ply), and carbon-nanotube (CNT) sheet] were fabricated to tailor the physical properties and test for suitability as a slat-cove filler (SCF). The performance of SCF prototypes fabricated with the developed LaRC-SMPCs was evaluated using a bench-top test apparatus. The SCFs made of Kevlar® fiber fabric or carbon fiber fabric infused shape memory polymer composite (SMPC) exhibited kinking during simulated deployment and stowage, which can be problematic during operation. The SCF made of CNT sheet/SMP composite did not exhibit kinking, but the deployment was sluggish compared to carbon fiber fabric/SMP composite. This report documents the evolution of designing SMPCs as slat-cove fillers for aircraft noise reduction. In the course of the investigation, several 2 approaches were investigated to address shortcomings in material characteristics based on performance requirements of operational slat-cove fillers.

Kang, Jin Ho↗

NASA NTRS1992

Alteration of hydrovolcanic basaltic ash - Observations with visible and near-infrared spectrometry

Altered basaltic tephras from tuff rings and tuff cones across the Basin and Range were examined using visible and NIR (Vis/IR) reflectance spectrometry and a variety of other techniques. It was found that Vis/IR spectrometry is sensitive to subtle changes in the hydration and oxidation state of these tephras. In the tuffs examined, ferrous and ferric iron minerals produce one composite absorption feature rather than two resolvable bands. Different styles of alteration were noted between thinly bedded tuff ring deposits emplaced by high energy, largely dry, pyroclastic surge and massively bedded tuff cone deposits emplaced by wetter, lower energy pyroclastic flow. The former class of tephras become hydrated and only moderately oxidized with some limited development of dioctehedral smectite clay minerals and minimal palagomitization. The latter class of tephras are highly palagonitized which implies a high degree of hydration and oxidation. In the most of highly altered tephras, all the Fe(2+) that is initially in the volcanic glass is converted to Fe(3+) within nanophase and bulk ferric oxide phases in the palagonite. There is also more extensive development in tuff cone beds of zeolite and phyllosilicate minerals. The differences in reflectance spectra of altered basaltic tephras can be traced to initial differences in the water/magma ratio extant at the volcanic vent.

Farrand, William H.↗

NASA NTRSDate not supplied

Bion-M2

Bion-M2, scheduled to launch in April 2023, continues the 30+ year collaboration between the Institute of Biomedical Problems of the Russian Academy of Sciences (IBMP RAS) and the National Aeronautics and Space Administration (NASA). Bion-M2 is the second biosatellite in the Bion-M series and its goal is to investigate how the space environment affects living organisms, with emphasis on physiological changes in rodents, gravitational biology using a wide variety of specimens, and radiation biology. The Bion-M2 biosatellite will complete a 30-day low earth orbit (LEO) flight to study the combined effects of microgravity and ionizing radiation (IR) on multiple organisms, where the payload may be exposed to IR at 20-30 times thedose rate seen on the International Space Station. Following return, nine U.S. collaborators selected through the NASA Space Biology Research Announcement will conduct post-flight rodent experiments using male C57BL/6 mice. The post-flight experiments will investigate the effects of the space environment on bone and skeletal muscle health, cardiac function, reproductive system function, neurovascular systems, protein composition in plasma, and thermoregulation in the mice. Currently, the Bion-M2 mission is in the development phase of theproject lifecycle. The mission objectives, constraints, requirements, and timeline have been defined in the project plan and contracts. Technology for the mission is under development and science procedures will be finalized by FY22. The aim of this presentation is to highlight the importance of the Bion-M2 mission and provide insight into the mission development process, including an overview of the project plan and the tissue sharing plan that will be utilized during the post-flight dissection procedures.

Bion-M2↗

NASA NTRS2009

Nuclear Thermal Rocket/Vehicle Characteristics And Sensitivity Trades For NASA's Mars Design Reference Architecture (DRA) 5.0 Study

This paper summarizes Phase I and II analysis results from NASA's recent Mars DRA 5.0 study which re-examined mission, payload and transportation system requirements for a human Mars landing mission in the post-2030 timeframe. Nuclear thermal rocket (NTR) propulsion was again identified as the preferred in-space transportation system over chemical/aerobrake because of its higher specific impulse (I(sub sp)) capability, increased tolerance to payload mass growth and architecture changes, and lower total initial mass in low Earth orbit (IMLEO) which is important for reducing the number of Ares-V heavy lift launches and overall mission cost. DRA 5.0 features a long surface stay (approximately 500 days) split mission using separate cargo and crewed Mars transfer vehicles (MTVs). All vehicles utilize a common core propulsion stage with three 25 klbf composite fuel NERVA-derived NTR engines (T(sub ex) approximately 2650 - 2700 K, p(sub ch) approximately 1000 psia, epsilon approximately 300:1, I(sub sp) approximately 900 - 910 s, engine thrust-toweight ratio approximately 3.43) to perform all primary mission maneuvers. Two cargo flights, utilizing 1-way minimum energy trajectories, pre-deploy a cargo lander to the surface and a habitat lander into a 24-hour elliptical Mars parking orbit where it remains until the arrival of the crewed MTV during the next mission opportunity (approximately 26 months later). The cargo payload elements aerocapture (AC) into Mars orbit and are enclosed within a large triconicshaped aeroshell which functions as payload shroud during launch, then as an aerobrake and thermal protection system during Mars orbit capture and subsequent entry, descent and landing (EDL) on Mars. The all propulsive crewed MTV is a 0-gE vehicle design that utilizes a fast conjunction trajectory that allows approximately 6-7 month 1-way transit times to and from Mars. Four 12.5 kW(sub e) per 125 square meter rectangular photovoltaic arrays provide the crewed MTV with approximately 50 kW(sub e) of electrical power in Mars orbit for crew life support and spacecraft subsystem needs. Vehicle assembly involves autonomous Earth orbit rendezvous and docking between the propulsion stages, in-line propellant tanks and payload elements. Nine Ares-V launches -- five for the two cargo MTVs and four for the crewed MTV -- deliver the key components for the three MTVs. Details on mission, payload, engine and vehicle characteristics and requirements are presented and the results of key trade studies are discussed.

Borowski, Stanley K.↗

NASA NTRS2004

Precipitation of Secondary Phases from the Dissolution of Silicate Glasses

Basaltic and anorthositic glasses were subjected to aqueous weathering conditions in the laboratory where the variables were pH, temperature, glass composition, solution composition, and time. Leached layers formed at the surfaces of glasses followed by the precipitation of X-ray amorphous iron and titanium oxides in acidic and neutral solutions at 25 C over time. Glass under oxidative hydrothermal treatments at 150 C yielded a three-layered surface; which included an outer smectite layer, a Fe-Ti oxide layer and an innermost thin leached layer. The introduction of Mg into solutions facilitated the formation of phyllosilicates. Aqueous hydrothermal treatment of anorthositic glasses (high Ca, low Ti) at 200 C readily formed smectite, whereas, the basaltic glasses (high Ti) were more resistant to alteration and smectite was not observed. Alkaline hydrothermal treatment at 2000e produced zeolites and smectites; only smectites formed at 200 C in neutral solutions. These mineralogical changes, although observed under controlled conditions, have direct applications in interpreting planetary (e.g., meteorite parent bodies) and terrestrial aqueous alteration processes.

Ming, Douglas W.↗

NASA NTRS1988

A preliminary investigation of finite-element modeling for composite rotor blades

The results from an initial phase of an in-house study aimed at improving the dynamic and aerodynamic characteristics of composite rotor blades through the use of elastic couplings are presented. Large degree of freedom shell finite element models of an extension twist coupled composite tube were developed and analyzed using MSC/NASTRAN. An analysis employing a simplified beam finite element representation of the specimen with the equivalent engineering stiffness was additionally performed. Results from the shell finite element normal modes and frequency analysis were compared to those obtained experimentally, showing an agreement within 13 percent. There was appreciable degradation in the frequency prediction for the torsional mode, which is elastically coupled. This was due to the absence of off-diagonal coupling terms in the formulation of the equivalent engineering stiffness. Parametric studies of frequency variation due to small changes in ply orientation angle and ply thickness were also performed. Results showed linear frequency variations less than 2 percent per 1 degree variation in the ply orientation angle, and 1 percent per 0.0001 inch variation in the ply thickness.

Lake, Renee C.↗

NASA NTRS1988

A preliminary investigation of finite-element modeling for composite rotor blades

Lake, Renee C.↗

NASA NTRS2003

Isothermal Microcalorimetric Evaluation of Compatibility of Proposed Injector Materials with High-Test Hydrogen Peroxide Propellant

High-test hydrogen peroxide (HTP) is receiving renewed interest as a monopropellant and as the oxidizer for bipropellant systems. HTP is hydrogen peroxide in concentrations ranging from 70 to 98%. All surfaces wetted by HTP must be evaluated for compatibility with the fluid. In the case of tanks, lines and valves compatibility is required to preserve the HTP oxygen and energy content and to avoid overpressurization due to decomposition. With injectors and regenerative cooling passages shorter exposure time reduces these concerns. However, phase changes from fluid to gas impact heat transfer and become the dominant compatibility concern. Isothermal microcalorimetry (IMC) provides a convenient and reproducible means to observe the decomposition of HTP when exposed to structural materials and therefore the compatibility of those materials'. The instrument provides heat flow values in terms of watts that may be converted to a reaction rate given the heat of reaction for the decomposition of hydrogen peroxide. These values are then converted to percent active oxygen loss per week (%AOL/wk) to preserve an earlier convention for quantifying HTP compatibility. Additionally, qualitative designations of compatibility have been assigned to these values. This scheme consists of four classes with Class 1 being the most compatible. While historical compatibility data is available its current applicability is in question due to subtle changes in the compositions of both HTP and structural materials. Trace levels of molecules can have significant influence on compatibility. Therefore representative samples of materials must be evaluated with current HTP formulations. In this work seven materials were selected for their strength characteristics at high temperature as expected in a HTP injector. The materials were then evaluated by IMC for HTP compatibility.

Gostowski, Rudy↗

NASA NTRS2024

Preliminary Analyses of Asteroid Bennu Samples Returned by NASA’s OSIRIS-REx Mission

NASA’s OSIRIS-REx mission returned ~122 g of pristine carbonaceous regolith from Bennu on September 24, 2023. The science team is performing analyses of the mineralogy, chemical and isotopic compositions, and physical properties of the samples. The returned samples consist of particles ranging up to 3.5 cm in size with angular and hummocky morphologies predominating. Reflectance spectra over the visible and infrared wavelengths collected during the spacecraft encounter contained features indicating abundant hydrated phyllosilicates, carbonates, magnetite, organic matter, and rare anhydrous silicates. Laboratory analyses confirmed these detections and identified several other major and minor phases including abundant FeNi sulfides, minor hydrated Mg-rich phosphates as encrustations and in veins, and presolar grains. The Bennu samples show evidence for extensive aqueous alteration and resemble the rare and chemically primitive CI carbonaceous chondrites and samples returned from Ryugu by JAXA’s Hayabusa2 mission. Samples of Bennu’s uppermost surface, collected by contact pads, help us to understand how recent impacts and irradiation processes have changed the optical properties of Bennu surface materials measured by remote sensing. The analyses thus far highlight the value of sample return by illustrating the pristine nature of the samples compared to meteorites that have been compromised and altered by exposure to the terrestrial environment.

Lindsay P Keller↗

NASA NTRS1997

Organometallic Polymeric Conductors

For aerospace applications, the use of polymers can result in tremendous weight savings over metals. Suitable polymeric materials for some applications like EMI shielding, spacecraft grounding, and charge dissipation must combine high electrical conductivity with long-term environmental stability, good processability, and good mechanical properties. Recently, other investigators have reported hybrid films made from an electrically conductive polymer combined with insulating polymers. In all of these instances, the films were prepared by infiltrating an insulating polymer with a precursor for a conductive polymer (either polypyrrole or polythiophene), and oxidatively polymerizing the precursor in situ. The resulting composite films have good electrical conductivity, while overcoming the brittleness inherent in most conductive polymers. Many aerospace applications require a combination of properties. Thus, hybrid films made from polyimides or other engineering resins are of primary interest, but only if conductivities on the same order as those obtained with a polystyrene base could be obtained. Hence, a series of experiments was performed to optimize the conductivity of polyimide-based composite films. The polyimide base chosen for this study was Kapton. 3-MethylThiophene (3MT) was used for the conductive phase. Three processing variables were identified for producing these composite films, namely time, temperature, and oxidant concentration for the in situ oxidation. Statistically designed experiments were used to examine the effects of these variables and synergistic/interactive effects among variables on the electrical conductivity and mechanical strength of the films. Multiple linear regression analysis of the tensile data revealed that temperature and time have the greatest effect on maximum stress. The response surface of maximum stress vs. temperature and time (for oxidant concentration at 1.2 M) is shown. Conductivity of the composite films was measured for over 150 days in air at ambient temperature. The conductivity of the films dropped only half an order of magnitude in that time. Films aged under vacuum at ambient temperature diminished slightly in conductivity in the first day, but did not change thereafter. An experimental design approach will be applied to maximize the efficiency of the laboratory effort. The material properties (initial and long term) will also be monitored and assessed. The experimental results will add to the existing database for electrically conductive polymer materials. Attachments: 1) Synthesis Crystal Structure, and Polymerization of 1,2:5,6:9,10-Tribenzo-3,7,11,13-tetradehydro(14) annulene. 2) Reinvestigation of the Photocyclization of 1,4-Phenylene Bis(phenylmaleic anhydride): Preparation and Structure of (5)Helicene 5,6:9,10-Dianhydride. 3) Preparation and Structure Charecterization of a Platinum Catecholate Complex Containing Two 3-Ethynyltheophone Groups. and 4) Rigid-Rod Polymers Based on Noncoplanar 4,4'-Biphenyldiamines: A Review of Polymer Properties vs Configuration of Diamines.

Youngs, Wiley J.↗

NASA NTRS2021

Aerosol–Ice Formation Closure: A Southern Great Plains Field Campaign

Prediction of ice formation in clouds presents one of the grand challenges in the atmospheric sciences. Immersion freezing initiated by ice-nucleating particles (INPs) is the dominant pathway of primary ice crystal formation in mixed-phase clouds, where supercooled water droplets and ice crystals coexist, with important implications for the hydrological cycle and climate. However, derivation of INP number concentrations from an ambient aerosol population in cloud-resolving and climate models remains highly uncertain. We conducted an aerosol-ice formation closure pilot study using a field-observational approach to evaluate the predictive capability of immersion freezing INPs. The closure study relies on co-located measurements of the ambient size-resolved and single-particle composition and INP number concentrations. The acquired particle data serve as input in several immersion freezing parameterizations, that are employed in cloud-resolving and climate models, for prediction of INP number concentrations. We discuss in detail one closure case study in which a front passed through the measurement site, resulting in a change of ambient particle and INP populations. We achieved closure in some circumstances within uncertainties, but we emphasize the need for freezing parameterization of potentially missing INP types and evaluation of the choice of parameterization to be employed. Overall, this closure pilot study aims to assess the level of parameter details and measurement strategies needed to achieve aerosol-ice formation closure. The closure approach is designed to accurately guide immersion freezing schemes in models, and ultimately identify the leading causes for climate model bias in INP predictions.

ice formation↗

NASA NTRS1987

A simulation model for the analysis of Space Station gas-phase trace contaminants

A simulation model for the analysis of gas-phase trace contaminants in the cabin air of the NASA Space Station Reference Configuration was developed at the NASA Langley Research Center. The model predicts changes in trace contaminant concentrations from both physical and chemical sources and sinks as a function of time. Simulations were performed in which values for relative humidity, temperature, radiation intensity, pressure, and initial species concentrations were constrained to values for these parameters measured and modeled in the continental tropics at the earth's surface. Species concentrations simulated using the model compared favorably with concentrations in the continental tropics which demonstrated that the chemical mechanism in the trace contaminant model approximates changes in atmospheric species concentrations. The sensitivity of initial species concentrations to producing changes in additional species concentrations was also assessed. Results from the model indicated that chemical reactions will be important in determining the composition of cabin air in the Space Station. It is anticipated that the trace contaminant model will be useful in assessing the impact of experiments and commercial operations on the composition of the cabin air in the Space Station.

Brewer, Dana A.↗

NASA NTRS1990

Effects of grain size and grain boundary on critical current density of high T(sub c) superconducting oxides

By means of adding impurity elements in high T sub c oxides, the effects were studied of grain size and grain boundary on the critical current density of the following systems: YBa2Cu3O(7-y) and Bi-Pr-Sr-Ca-Cu-O. In order to only change the microstructure instead of the superconductivity of the grains in the samples, the impurity elements were added into the systems in terms of the methods like this: (1) substituting Y with the lanthanide except Pr, Ce, and Tb in YBa2Cu3O(7-y) system to finning down grains in the samples, therefore, the effect can be investigated of the grain size on the critical current density of 1:2:3 compounds; (2) mixing the high T sub c oxides with the metal elements, such as Ag, according to the composition of (high T sub c oxide)1-xAgx to metallize the grain boundaries in the samples, studying the effect of the electric conductivity of the grain boundaries on the critical current density; (3) adding SiO2, PbO2, and SnO2 into the high T sub c oxide to form impurity phases in the grain boundaries, trying to find out the effects of the impurity phases or metalloid grain boundaries on the critical current density of the high T sub c superconductors. The experimental results indicate that in the case of of the presence of the metalloid grain boundaries finning down grains fails to enhance the j sub c, but restrains it strongly, the granular high T sub c superconductors with the small size grains coupled weakly is always the low j sub c system.

Zhao, Y.↗

NASA NTRS2004

Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part addresses modeling of the arc process for fullerene and carbon nanotube production using O-D, 1-D and 2-D fluid flow models. The third part addresses simulations of the pulsed laser ablation process using time-dependent techniques in 2-D, and a steady state 2-D simulation of a continuous laser ablation process. The fourth part addresses steady state modeling in O-D and 2-D of the HiPco process. In each of the simulations, there is a variety of simplifications that are made that enable one to concentrate on one aspect or another of the process. There are simplifications that can be made to the chemical reaction models , e.g. reduction in number of species by lumping some of them together in a representative species. Other simulations are carried out by eliminating the chemistry altogether in order to concentrate on the fluid dynamics. When solving problems with a large number of species in more than one spatial dimension, it is almost imperative that the problem be decoupled by solving for the fluid dynamics to find the fluid motion and temperature history of "particles" of fluid moving through a reactor. Then one can solve the chemical rate equations with complex chemistry following the temperature and pressure history. One difficulty is that often mixing with an ambient gas is involved. Therefore, one needs to take dilution and mixing into account. This changes the ratio of carbon species to background gas. Commercially available codes may have no provision for including dilution as part of the input. One must the write special solvers for including dilution in decoupled problems. The article addresses both ful1erene production and single-walled carbon nanotube (SWNT) production. There are at least two schemes or concepts of SWNT growth. This article will only address growth in the gas phase by carbon and catalyst cluster growth and SW T formation by the addition of carbon. There are other models that conceive of SWNT growth as a phase separation process from clusters me up carbon and metal catalyst, with the carbon precipitating from the cluster as it cools. We will not deal with that concept in this article. Further research is needed to determine the rates at which these composite clusters form, evaporate, and segregate.

Scott, Carl D.↗