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At least 253 records · Page 14

Lunar regolith penetrators and cutters

An apparatus was designed and built for conducting simulation experiments on cutting tool penetration in the centrifuge. This equipment is mounted on the laminar container which is used for the regolith densification study, so that the end product of the latter, i.e., a regolith bed with the proper density profile, can be used directly for the penetration tests. In this apparatus, an etching tool is suspended through a pulley system by the action of a double acting air cylinder. By adjusting the air pressure acting on each side of the cylinder, the net downward force acting on the tool can be controlled. The penetration of the tool is measured by an LVDT. This apparatus was proof-tested in the centrifuge and is ready for use in conjunction with the regolith densification experiments.

Barnes, Frank↗

Low-Cost Production of Composite Bushings for Jet Engine Applications

The objectives of this research program were to reduce the manufacturing costs of variable stator vane bushings by 1) eliminating the expensive carbon fiber braiding operation, 2) replacing the batch mode impregnation, B-stage, and cutting operations with a continuous process, and 3) reducing the molding cycle and machining operations with injection molding to achieve near-net shapes. Braided bushings were successfully fabricated with both AMB-17XLD and AMB-TPD resin systems. The composite bushings achieved high glass transition temperature after post-cure (+300 C) and comparable weight loss to the PNM-15 bushings. ANM-17XLD bushings made with "batch-mode" molding compound (at 0.5 in. fiber length) achieved a +300 lb-force flange break strength which was superior to the continuous braided-fiber reinforced bushing. The non-MDA resin technology developed in this contract appears attractive for bushing applications that do not exceed a 300 C use temperature. Two thermoplastic polyimide resins were synthesized in order to generate injection molding compound powders. Excellent processing results were obtained at injection temperatures in excess of 300 C. Micro-tensile specimens were produced from each resin type and the Tg measurements (by TMA) for these samples were equivalent to AURUM(R). Thermal Gravimetric Analysis (TGA) conducted at 10 C/min showed that the non-MDA AMB-type polyimide thermoplastics had comparable weight loss to PMR-15 up to 500 C.

Gray, Robert A.↗

Cryogenic insulation strength and bond tester

A method and apparatus for testing the tensile strength and bonding strength of sprayed-on foam insulation attached to metal cryogenic fuel tanks is described. A circular cutter is used to cut the insulation down to the surface of the metal tank to form plugs of the insulation for testing in situ on the tank. The apparatus comprises an electromechanical pulling device powered by a belt battery pack. The pulling device comprises a motor driving a mechanical pulling structure comprising a horizontal shaft connected to two bell cracks which are connected to a central member. When the lower end of member is attached to a fitting, which in turn is bonded to a plug, a pulling force is exerted on the plug sufficient to rupture it. The force necessary to rupture the plug or pull it loose is displayed as a digital read-out.

Schuerer, P. H.↗

Unique methods for on-orbit structural repair, maintenance, and assembly

This paper reviews the MDA independent research and development (IRAD) efforts since 1986 in the development of two distinctly different approaches to on-orbit tube repair: (1) one-piece mechanical tube fittings that are forced, under pressure, onto the tube outer surface to effect the repair; and (2) electron beam weldings as demonstrated with the Paton-developed universal hand tool (UHT) space welding system for the repair of fluid lines and tubular components. Other areas of potential on-orbit repair using the UHT include damage to the flat or curved surfaces of habitation modules and truss assemblies. This paper will also address MDA evaluation of the Paton UHT system for on-orbit coating, cleaning, brazing, and cutting of metals. MDA development of an on-orbit compatible nondestructive evaluation (NDE) system for the inspection of tube welds is an important part of this complete space welding capability and will be discussed in a separate paper.

Anderson, Ray↗

Explosive Joining

Laurence J. Bement of Langley Research Center invented a technique to permit metal joining operations under hazardous or inaccessible conditions. The process, which provides a joint with double the strength of the parent metal, involves the use of very small quantities of ribbon explosive to create hermetically sealed joints. When the metal plates are slammed together by the explosion's force, joining is accomplished. The collision causes a skin deep melt and ejection of oxide films on the surfaces, allowing a linkup of electrons that produce superstrong, uniform joints. The technique can be used to join metals that otherwise would not join and offers advantages over mechanical fasteners and adhesives. With Langley assistance, Demex International Ltd. refined and commercialized the technology. Applications include plugging leaking tubes in feedwater heaters. Demex produces the small plugs, associated sleeves and detonators. The technology allows faster plugging, reduces downtime, cuts plugging costs and increases reliability.

Source record↗

Modeling the Vertical Response of an Aeroseismometer Balloon System

Aeroseismometery is a novel, cutting edge capability that involves balloon based systems for detecting and geolocating sources of infrasound. The incident infrasound from a range of sources such as volcanos, earthquakes, explosions, supersonic aircraft impinges upon the balloon system causing it to respond dynamically. The dynamic response is post-processed to locate the infrasound source. This report documents the derivation of an analytical model that predicts the balloon dynamics. Governing equations for the system are derived as well as a transfer function relating the infrasound signal to the net force on the balloon components. Experimental measurements of the infrasound signals are convolved with the transfer function and the governing equations numerically time integrated to obtain predictions of the displacement, velocity and acceleration of the balloon system. The predictions are compared to the experimental measurements with good agreement observed. The derivation focuses only on the vertical dynamics of the balloon system. Future work will develop governing equations for the swinging response of the balloon to the incident infrasound.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Recovery of Oxpure 612C-50 Coconut Carbon Particles Using Bump Arrays

Cyanide is used to leach gold from crushed ore (solid matrix) into a gold cyanide solution. The gold is extracted from the cyanide solution by adsorption onto activated carbon. The gold extraction process occurs when the activated coconut carbon is placed into tanks that contain the gold cyanide solution either in a batch process or into a continuous flow circuit. The coconut carbon is then removed from the solution for gold recovery. The use of the mesofluidic separation system (a deterministic lateral displacement system) can significantly reduce costs and waste generated from the process of removing the coconut carbon from the solution. In the coconut carbon recovery process used at many gold mines in Nevada, the gold is attached to carbon particles that are still in the cyanide liquor. The mesofluidic system can rapidly remove the gold bearing carbon particles from the cyanide liquor quickly and with no operating costs. The benefits include: • Reduce operational costs related to filtration and hydro-cyclones • Reduced acid usage for the elution gold stripping phase as only 25% of the fluids will follow the carbon particles to the final express lane when two mesofluidic systems are used in series This alternative particle removal techniques would be advantageous. A promising technique for removing larger particles from slurries is mesofluidic separation, similar to deterministic lateral displacement arrays or “bump” arrays [1] but operates at much larger flow rates. As described by Pease, et al. [2], “Bump arrays in deterministic lateral displacement devices separate large particles from small particles using arrays of staggered posts. Large particles, defined as those with radii larger than the distance between the edge of a post and the stagnation streamline from the next downstream post, must bump toward one side of the device, whereas particles smaller than this distance slalom from entrance to exit without net lateral displacement.” Unlike filters or sieves, the posts in the arrays that cause separation do not block or occlude particle flow but work because particles go around the posts. Unlike hydrocyclones separation, separation is not driven by particle density, because gravitational forces are unimportant to mesofluidic separation. Burns, et al., and Pease, et al., have shown that particles may be separated from complex suspensions, under turbulent flow conditions, and at industrially important flow rates [3-5]. They have also recently shown that mesofluidic devices may be arranged in series to increase separation performance [6]. In this paper, we evaluate the mesofluidic system for the separation of commercial OxPure GR 612 Charred Coconut shell particles as a proof of principle test for the rapid separation using the 1500 micron cut mesofluidic separator. We first describe the experimental system and conditions. We then present the experimental results. [1] Huang, L.R., E.C. Cox, R.H. Austin, J.C. Sturm. 2004. Continuous particle separation through deterministic lateral displacement. Science, 304, 987–990. https://doi.org/10.1126/science.1094567. [2] Pease L.F., J.A. Bamberger, C.A. Burns, and M.J. Minette. 2021. Large Particle Separation from Non-Newtonian Slurries using Bump Arrays. In Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting FEDSM2021-65904, V003T08A023. New York, New York: ASME. doi:10.1115/FEDSM2021-65904 [3] Burns C.A., T.G. Veldman, J. Serkowski, R.C. Daniel, X.-Y. Yu, M.J. Minette, L.F. Pease. 2021. Mesofluidic separation versus dead-end filtration. Separation and Purification Technology, 254, 117256. https://doi.org/10.1016/j.seppur.2020.117256. [4] Pease L.F., J.E. Serkowski, T.G. Veldman, J. Williams, X.-Y. Yu, M.J. Minette, J.A. Bamberger, C.A. Burns. 2021. Can Bump Arrays Separate Particles from Turbulent Flows?. In Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting FEDSM2021-67696, V003T08A024. New York, New York: ASME. doi:10.11

mesofluidic separation, slurry, bump array↗

Powder-Collection System for Ultrasonic/Sonic Drill/Corer

A system for collecting samples of powdered rock has been devised for use in conjunction with an ultrasonic/sonic drill/corer (USDC) -- a lightweight, lowpower apparatus designed to cut into, and acquire samples of, rock or other hard material for scientific analysis. The USDC includes a drill bit, corer, or other tool bit, in which ultrasonic and sonic vibrations are excited by an electronically driven piezoelectric actuator. The USDC advances into the rock or other material of interest by means of a hammering action and a resulting chiseling action at the tip of the tool bit. The hammering and chiseling actions are so effective that unlike in conventional twist drilling, a negligible amount of axial force is needed to make the USDC advance into the material. Also unlike a conventional twist drill, the USDC operates without need for torsional restraint, lubricant, or a sharp bit. The USDC generates powder as a byproduct of the drilling or coring process. The purpose served by the present samplecollection system is to remove the powder from the tool-bit/rock interface and deliver the powder to one or more designated location(s) for analysis or storage

Sherrit, Stewart↗

Validation of Numerical Models of the Offshore Wind Turbine From the Alpha Ventus Wind Farm Against Full-Scale Measurements Within OC5 Phase III

The main objective of the Offshore Code Comparison Collaboration Continuation, with Correlation (OC5) project is validation of aero-hydro-servo-elastic simulation tools for offshore wind turbines (OWTs) through comparison of simulated results to the response data of physical systems. Phase III of the OC5 project validates OWT models against the measurements recorded on a Senvion 5M wind turbine supported by the OWEC Quattropod from the alpha ventus offshore wind farm. The following operating conditions of the wind turbine were chosen for the validation: (1) idling below the cut-in wind speed, (2) rotor-nacelle assembly (RNA) rotation maneuver below the cut-in wind speed, (3) power production below and above the rated wind speed, and (4) shutdown. A number of validation load cases were defined based on these operating conditions. The following measurements were used for validation: (1) strains and accelerations recorded on the support structure and (2) pitch, yaw, and azimuth angles, generator speed, and electrical power recorded from the RNA. Strains were not directly available from the majority of the OWT simulation tools; therefore, strains were calculated based on out-of-plane bending moments, axial forces, and cross-sectional properties of the structural members. The simulation results and measurements were compared in terms of time series, discrete Fourier transforms, power spectral densities, and probability density functions of strains and accelerometers. A good match was achieved between the measurements and models setup by OC5 Phase III participants.

17 WIND ENERGY↗

Effect of Ex Vivo Ionizing Radiation on Static and Fatigue Properties of Mouse Vertebral Bodies

For a variety of medical and scientific reasons, human bones can be exposed to a wide range of ionizing radiation levels. In vivo radiation therapy (0.05 kGy) is used in cancer treatment, and ex vivo irradiation (25-35 kGy) is used to sterilize bone allografts. Ionizing radiation in these applications has been shown to increase risk of fracture, decrease bone quality and degrade collagen integrity. Past studies have investigated the deleterious effects of radiation on cortical or trabecular bone specimens individually, but to date no studies have examined whole bones containing both cortical and trabecular tissue. Furthermore, a clear relationship between the dose and the mechanical and biochemical response of bone's extracellular matrix has yet to be established for doses ranging from cancer therapy to allograft sterilization (0.05-35 kGy). To gain insight into these issues, we conducted an ex vivo radiation study to investigate non-cellular (i.e. matrix) effects of ionizing radiation dose on vertebral whole bone mechanical properties, over a range of radiation doses (0.05-35 kGy), with a focus on any radiation-induced changes in collagen. With underlying mechanisms of action in mind, we hypothesized that any induced reductions in mechanical properties would be associated with changes in collagen integrity. METHODS: 20-week old female mice were euthanized and the lumbar spine was dissected using IACUC approved protocols. The lumbar vertebrae (L1- S1) were extracted from the spine via cuts through adjacent intervertebral discs, and the endplates, posterior processes, surrounding musculature, and soft tissues were removed (approx. 1.5mm diameter, approx. 2mm height). Specimens were randomly assigned to one of five groups for ex vivo radiation exposure: x-ray irradiation at 0.05, 1, 17, or 35 kGy, or a 0 kGy control. Following irradiation, the vertebrae were imaged using microcomputed tomography (micro-CT) and then subjected to either monotonic compressive loading to failure or uniform cyclic compressive loading. During cyclic testing, samples were loaded in force control to a force level that corresponded to a strain of 0.46%, as determined in advance by a linearly elastic micro-CT-based finite element analysis for each specimen. Tests were stopped at imminent fracture, defined as a rapid increase in strain. The main outcome for the monotonic test was the strength (maximum force); for cyclic testing it was the fatigue life (log of the number of cycles of loading at imminent failure). A fluorometric assay was used on the S1 vertebrae to measure the number of non-enzymatic collagen crosslinks[4]. A one-way ANOVA was performed on mechanical properties and collagen crosslinks; means were compared with controls using Dunnett's method, with a Tukey-Kramer post-hoc analysis when significance was found (p < or = 0.05). RESULTS: Compared to the unirradiated control group, the concentration of non-enzymatic collagen crosslinks was significantly increased for all irradiated groups (p < 0.0001), and being higher by at least 50% (Figure 1a). By contrast, the radiation effects on the collagen were only evident at the higher doses. For irradiation exposures of 17 kGy or more, strength decreased substantially as the radiation level was increased, but no effect was evident below 17 kGy (Figure 1b). There was no significant change in the stiffness or maximum displacement for any radiation dose (p>0.05). The finite element analysis prescribed force level for cyclic loading exceeded the measured (monotonic) strength of the 17 and 35 kGy irradiated groups (mean +/- SD, 20.6 +/- 5.6 N; 13.2 +/- 3.7 N, respectively) and therefore these groups were eliminated from the fatigue study. The fatigue life for the 0.05 and 1 kGy groups were similar to each other and were not statistically significantly different from the control group (Figure 1c).

radiation↗

NASA Microgravity Combustion Science Program

Combustion has been a subject of increasingly vigorous scientific research for over a century, not surprising considering that combustion accounts for approximately 85% of the world's energy production and is a key element of many critical technologies used by contemporary society. Although combustion technology is vital to our standard of living, it also poses great challenges to maintaining a habitable environment. A major goal of combustion research is production of fundamental (foundational) knowledge that can be used in developing accurate simulations of complex combustion processes, replacing current "cut-and-try" approaches and allowing developers to improve the efficiency of combustion devices, to reduce the production of harmful emissions, and to reduce the incidence of accidental uncontrolled combustion. With full understanding of the physics and chemistry involved in a given combustion process, including details of the unit processes and their interactions, physically accurate models which can then be used for parametric exploration of new combustion domains via computer simulation can be developed, with possible resultant definition of radically different approaches to accomplishment of various combustion goals. Effects of gravitational forces on earth impede combustion studies more than they impede most other areas of science. The effects of buoyancy are so ubiquitous that we often do not appreciate the enormous negative impact that they have had on the rational development of combustion science. Microgravity offers potential for major gains in combustion science understanding in that it offers unique capability to establish the flow environment rather than having it dominated by uncontrollable (under normal gravity) buoyancy effects and, through this control, to extend the range of test conditions that can be studied. It cannot be emphasized too strongly that our program is dedicated to taking advantage of microgravity to untangle complications caused by gravity, allowing major strides in our understanding of combustion processes and in subsequent development of improved combustion devices leading to improved quality of life on Earth. Fire and/or explosion events aboard spacecraft could be devastating to international efforts to expand the human presence in space. Testing to date has shown that ignition and flame spread on fuel surfaces (e.g., paper, wire insulation) behave quite differently under partial gravity and microgravity conditions. In addition, fire signatures-i.e., heat release, smoke production, flame visibility, and radiation-are now known to be quite different in reduced gravity environments; this research has provided data to improve the effectiveness of fire prevention practices, smoke and fire detectors, and fire extinguishment systems. The more we can apply our scientific and technological understanding to potential fire behavior in microgravity and partial gravity, the more assurance can be given to those people whose lives depend on the environment aboard spacecraft or eventually on habitats on the Moon or Mars.

King, Merrill K.↗

Downhole Sensing and Event-Driven Sensor Fusion for Depth-of-Cut Based Autonomous Fault Response and Drilling Optimization

Achieving robust and efficient drilling is a critical part of reducing the cost of geothermal energy exploration and extraction. Drilling performance is often evaluated using one or more of three key metrics: depth of cut (DOC), rate of penetration (ROP), and mechanical specific energy (MSE). All three of these quantities are related to each other. DOC refers to the depth a bit penetrates into rock during drilling. This is an important quantity for estimating bit behavior. ROP is the simply the DOC multiplied by the rotational rate, and represents how quickly the drill bit is advancing through the ground. ROP is often the parameter used for drilling control and optimization. Finally, MSE provides insight into drilling efficiency and rock type. MSE calculations rely on ROP, drilling force, and drilling torque. Surface-based sensors at the top of the drill are often used to measure all these quantities. However, top-hole measurements can deviate substantially from the behavior at the bit due to lag, vibrations, and friction. Therefore, relying only on top-hole information can lead to suboptimal drilling control. In this work, we describe recent progress towards estimating ROP, DOC, and MSE using down-hole sensing. We assume down-hole measurements of torque, weight-on-bit (WOB). Our hypothesis is that these measurements can provide more rapid and accurate measures of drilling performance. We show how a multi-layer perceptron (MLP) machine learning algorithm can provide rapid and accurate performance when evaluated on experimental data taken from Sandia’s Hard Rock Drilling Facility. In addition, we implement our algorithms on an embedded system intended to emulate a bottom-hole-assembly for sensing and estimation. Our experimental results show that DOC can be estimated accurately and in real-time. These estimates when combined with measurements for rotary speed, torque, and force can provide improved estimates for ROP and MSE. These results have the potential to enable better drilling assessment, improved control, and extended component lifetimes.

15 GEOTHERMAL ENERGY↗

Investigation of Critical Heat Flux in Reduced Gravity Using Photomicrographic Techniques

Experiments were performed to examine the effects of body force on flow boiling critical heat flux (CHF). FC-72 was boiled along one wall of a transparent rectangular flow channel that permitted photographic study of the vapor-liquid interface just prior to CHF. High-speed video imaging techniques were used to identify dominant CHF mechanisms corresponding to different flow orientations and liquid velocities. Six different CHF regimes were identified: Wavy Vapor Layer, Pool Boiling, Stratification, Vapor Counterflow, Vapor Stagnation, and Separated Concurrent Vapor Flow. CHF showed significant sensitivity to orientation for flow velocities below 0.2 m/s, where extremely low CHF values where measured, especially with downward-facing heated wall and downflow orientations. High flow velocities dampened the effects of orientation considerably. The CHF data were used to assess the suitability of previous CHF models and correlations. It is shown the Interfacial Lift-off Model is very effective at predicting CHF for high velocities at all orientations. The flooding limit, on the other hand, is useful at estimating CHF at low velocities and for downflow orientations. A new method consisting of three dimensionless criteria is developed for determining the minimum flow velocity required to overcome body force effects on near-saturated flow boiling CHF. Vertical upflow boiling experiments were performed in pursuit of identifying the trigger mechanism for subcooled flow boiling CHF. While virtually all prior studies on flow boiling CHF concern the prediction or measurement of conditions that lead to CHF, this study was focused on events that take place during the CHF transient. High-speed video imaging and photomicrographic techniques were used to record the transient behavior of interfacial features from the last steady-state power level before CHF until the moment of power cut-off following CHF. The video records show the development of a wavy vapor layer which propagates along the heated wall, permitting cooling prior to CHF only in wetting fronts corresponding to the wave troughs. Image analysis software was developed to estimate void fraction from the individual video images. The void fraction records for subcooled flow boiling show the CHF transient is accompanied by gradual lift-off of wetting fronts culminating in some maximum vapor layer mean thickness, following which the vapor layer begins to thin down as the transition to film boiling ensues. This study proves the Interfacial Lift-off Model, which has been validated for near-saturated flow boiling CHF, is equally valid for subcooled conditions.

Mudawar, Issam↗

Using NASTRAN To Analyze Vibrations Of Rotor Blades

Report gives information on use of NASTRAN computer program in finite-element analysis of rotating flexible blades like in compressors and on turboprop engines. Predicts steady-state components of deflections and stresses under centrifugal forces, generates data for plots of natural frequency versus rotational speed, and provides vibration-mode data for calculations of flutter. Describes use of NASTRAN solution sequence 64 for geometrical nonlinear analysis and solution sequence 63 for determination of frequencies and vibrational-mode shapes. Includes sample problem with NASTRAN input data. Emphasizes key factors in analysis of rotating blades, such as setting angle and centrifugal softening effects. Combined analyses of solution sequences 64 and 63 reduces computer time and number of output listings, in comparison with separate analyses. In central-processing-unit time cut in half.

Lawrence, Charles↗

Flight Investigation at High Speeds of the Drag of Three Airfoils and a Circular Cylinder Representing Full-Scale Propeller Shanks

Tests have been made at high speeds to determine the drag of models, simulating propeller shanks, in the form of a circular cylinder and three airfoils, the NACA 16-025, the NACA 16-040, and the NACA 16-040 with the rear 25 percent chord cut off. All the models had a maximum thickness of 4 1/2 inches to conform with average propeller-shank dimensions and a span of 20 1/4 inches. For the tests the models were supported perpendicular to the lower surface of the wing of an XP-51 airplane. A wake-survey rake mounted below the wing directly behind the models was used to determine profile drag of Mach numbers of 0.3 to 0.8 over a small range of angle of attack. The drag of the cylinder was also determined from pressure-distribution and force measurements.

Barlow, William H↗

An Interagency Study of Depainting Techniques

Many popular and widely used paint stripping products now contain methylene chloride as their active ingredient. However, the Environmental Protection Agency (EPA) will critically curb the use of methylene chloride under an aerospace national emission standard for hazardous air pollutants (NESHAP) within the next 2-1/2 years. An effort is underway to identify and evaluate alternative depainting technologies emphasizing those believed to be both effective and environmentally benign. On behalf of the EPA and in cooperation with the U. S. Air Force (USAF), the National Aeronautics and Space Administration (NASA) is conducting a technical assessment of nine alternative technologies (i.e.: chemical stripping, two CO2 blasting processes, FLASHJET(TM) coating removal, laser stripping, plastic media blasting, sodium bicarbonate wet stripping, high-pressure water stripping, and wheat starch blasting). These depainting processes represent five removal method categories, namely abrasive, impact, cryogenic, thermal, and/or molecular bonding dissociation. This paper discusses the test plan and parameters for this interagency study. Several thicknesses of clad and non-clad aluminum substrates were used to prepare test specimens, which have been cut, cleaned, painted, and environmentally aged. Each depainting process has been assigned a specimen lot, which is now undergoing an initial strip cycle. Metallurgical impacts will be determined after these specimens complete five cycles of preparation and stripping.

Cook, B.↗

Percussive Force Magnitude in Permafrost

An in-depth look at percussive drilling shows that the transmission efficiency is very important; however, data for percussive drilling in hard rock or permafrost is rarely available or the existing data are very old. Transmission efficiency can be used as a measurement of the transmission of the energy in the piston to the drill steel or bit and from the bit to the rock. Having a plane and centralized impact of the piston on the drill steel can optimize the transmission efficiency from the piston to the drill steel. A transmission efficiency of near 100% between piston and drill steel is possible. The transmission efficiency between bit and rock is dependent upon the interaction within the entire system. The main factors influencing this transmission efficiency are the contact area between cutting structure and surrounding rock (energy loss due to friction heat), damping characteristics of the surrounding rock (energy dampening), and cuttings transport. Some of these parameters are not controllable. To solve the existing void regarding available drilling data, an experiment for gathering energy data in permafrost for percussive drilling was designed. Fifteen artificial permafrost samples were prepared. The samples differed in the grain size distribution to observe a possible influence of the grain size distribution on the drilling performance. The samples were then manually penetrated (with a sledge-hammer) with two different spikes.

Eustes, A. W., III↗

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.↗