Publications

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This LDRD program was directed towards the development of a portable micro-nuclear magnetic resonance ({micro}-NMR) spectrometer for the detection of bioagents via induced amplification of solvent relaxation based on superparamagnetic nanoparticles. The first component of this research was the fabrication and testing of two different micro-coil ({micro}-coil) platforms: namely a planar spiral NMR {micro}-coil and a cylindrical solenoid NMR {micro}-coil. These fabrication techniques are described along with the testing of the NMR performance for the individual coils. The NMR relaxivity for a series of water soluble FeMn oxide nanoparticles was also determined to explore the influence of the nanoparticle size on the observed NMR relaxation properties. In addition, The use of commercially produced superparamagnetic iron oxide nanoparticles (SPIONs) for amplification via NMR based relaxation mechanisms was also demonstrated, with the lower detection limit in number of SPIONs per nanoliter (nL) being determined.

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This one-year out-of-the-box LDRD was focused on exploring the use of porous growth masks as a method for defect reduction during heteroepitaxial crystal growth. Initially our goal was to investigate porous silica as a growth mask, however, we expanded the scope of the research to include several other porous growth masks on various size scales, including mesoporous carbon, and the UV curable epoxy, SU-8. Use of SU-8 as a growth mask represents a new direction, unique in the extensive literature of patterned epitaxial growth, and presents the possibility of providing a single step growth mask. Additional research included investigation of pore viability via electrochemical deposition into high aspect ratio photoresist patterns and pilot work on using SU-8 as a DUV negative resist, another significant potential result. While the late start nature of this project pushed some of the initial research goals out of the time table, significant progress was made. 3 Acknowledgements This work was performed in part at the Nanoscience @ UNM facility, a member of the National Nanotechnology Infrastructure Network, which is supported by the National Science Foundation (Grant ECS 03-35765). Sandia is multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United Stated Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. This work was supported under the Sandia LDRD program (Project 99405). 4

Solid-state lighting (SSL) technologies, based on semiconductor light emitting devices, have the potential to reduce worldwide electricity consumption by more than 10%, which could significantly reduce U.S. dependence on imported energy and improve energy security. The III-nitride (AlGaInN) materials system forms the foundation for white SSL and could cover a wide spectral range from the deep UV to the infrared. For this LDRD program, we have investigated the synthesis of single-crystalline III-nitride nanowires and heterostructure nanowires, which may possess unique optoelectronic properties. These novel structures could ultimately lead to the development of novel and highly efficient SSL nanodevice applications. GaN and III-nitride core-shell heterostructure nanowires were successfully synthesized by metal organic chemical vapor deposition (MOCVD) on two-inch wafer substrates. The effect of process conditions on nanowire growth was investigated, and characterization of the structural, optical, and electrical properties of the nanowires was also performed.

Active cooling of electronic systems for space-based and terrestrial National Security missions has demanded use of Stirling, reverse-Brayton, closed Joule-Thompson, pulse tube and more elaborate refrigeration cycles. Such cryocoolers are large systems that are expensive, demand large powers, often contain moving parts and are difficult to integrate with electronic systems. On-chip, solid-state, active cooling would greatly enhance the capabilities of future systems by reducing the size, cost and inefficiencies compared to existing solutions. We proposed to develop the technology for a thermoelectric cooler capable of reaching 77K by replacing bulk thermoelectric materials with arrays of Bi{sub 1-x}Sb{sub x} nanowires. Furthermore, the Sandia-developed technique we will use to produce the oriented nanowires occurs at room temperature and can be applied directly to a silicon substrate. Key obstacles include (1) optimizing the Bi{sub 1-x}Sb{sub x} alloy composition for thermoelectric properties; (2) increasing wire aspect ratios to 3000:1; and (3) increasing the array density to {ge} 10{sup 9} wires/cm{sup 2}. The primary objective of this LDRD was to fabricate and test the thermoelectric properties of arrays of Bi{sub 1-x}Sb{sub x} nanowires. With this proof-of-concept data under our belts we are positioned to engage National Security systems customers to invest in the integration of on-chip thermoelectric coolers for future missions.

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Chemical or biological sensors that are specific, sensitive, and robust allowing intelligence gathering for verification of nuclear non-proliferation treaty compliance and detouring production of weapons of mass destruction are sorely needed. Although much progress has been made in the area of biosensors, improvements in sensor lifetime, robustness, and device packaging are required before these devices become widely used. Current chemical and biological detection and identification techniques require less-than-covert sample collection followed by transport to a laboratory for analysis. In addition to being expensive and time consuming, results can often be inconclusive due to compromised sample integrity during collection and transport. We report here a demonstration of a plant based sensor technology which utilizes mature and seedling plants as chemical sensors. One can envision genetically modifying native plants at a site of interest that can report the presence of specific toxins or chemicals. In this one year project we used a developed inducible expression system to show the feasibility of plant sensors. The vector was designed as a safe, non-infectious vector which could be used to invade, replicate, and introduce foreign genes into mature host plants that then allow the plant to sense chem/bio agents. The genes introduced through the vector included a reporter gene that encodes for green fluorescent protein (GFP) and a gene that encodes for a mammalian receptor that recognizes a chemical agent. Specifically, GFP was induced by the presence of 17-{beta}-Estradiol (estrogen). Detection of fluorescence indicated the presence of the target chemical agent. Since the sensor is a plant, costly device packaging development or manufacturing of the sensor were not required. Additionally, the biological recognition and reporting elements are maintained in a living, natural environment and therefore do not suffer from lifetime disadvantages typical of most biosensing platforms. Detection of the chem/bio agent reporter (GFP) can be detected only at a specific wavelength.

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In this report, we document the accomplishments in our Laboratory Directed Research and Development project in which we employed a technical approach of combining experiments with computational modeling and analyses to elucidate the performance of hydrogen-fed proton exchange membrane fuel cells (PEMFCs). In the first part of this report, we document our focused efforts on understanding water transport in and removal from a hydrogen-fed PEMFC. Using a transparent cell, we directly visualized the evolution and growth of liquid-water droplets at the gas diffusion layer (GDL)/gas flow channel (GFC) interface. We further carried out a detailed experimental study to observe, via direct visualization, the formation, growth, and instability of water droplets at the GDL/GFC interface using a specially-designed apparatus, which simulates the cathode operation of a PEMFC. We developed a simplified model, based on our experimental observation and data, for predicting the onset of water-droplet instability at the GDL/GFC interface. Using a state-of-the-art neutron imaging instrument available at NIST (National Institute of Standard and Technology), we probed liquid-water distribution inside an operating PEMFC under a variety of operating conditions and investigated effects of evaporation due to local heating by waste heat on water removal. Moreover, we developed computational models for analyzing the effects of micro-porous layer on net water transport across the membrane and GDL anisotropy on the temperature and water distributions in the cathode of a PEMFC. We further developed a two-phase model based on the multiphase mixture formulation for predicting the liquid saturation, pressure drop, and flow maldistribution across the PEMFC cathode channels. In the second part of this report, we document our efforts on modeling the electrochemical performance of PEMFCs. We developed a constitutive model for predicting proton conductivity in polymer electrolyte membranes and compared model prediction with experimental data obtained in our laboratory and from literature. Moreover, we developed a one-dimensional analytical model for predicting electrochemical performance of an idealized PEMFC with small surface over-potentials. Furthermore, we developed a multi-dimensional computer model, which is based on the finite-element method and a fully-coupled implicit solution scheme via Newton's technique, for simulating the performance of PEMFCs. We demonstrated utility of our finite-element model by comparing the computed current density distribution and overall polarization with those measured using a segmented cell. In the last part of this report, we document an exploratory experimental study on MEA (membrane electrode assembly) degradation.

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As George W. Bush recognized in November 2001, "Infectious diseases make no distinctions among people and recognize no borders." By their very nature, infectious diseases of natural or intentional (bioterrorist) origins are capable of threatening regional health systems and economies. The best mechanism for minimizing the spread and impact of infectious disease is rapid disease detection and diagnosis. For rapid diagnosis to occur, infectious substances (IS) must be transported very quickly to appropriate laboratories, sometimes located across the world. Shipment of IS is problematic since many carriers, concerned about leaking packages, refuse to ship this material. The current packaging does not have any ability to neutralize or kill leaking IS. The technology described here was developed by Sandia National Laboratories to provide a fail-safe packaging system for shipment of IS that will increase the likelihood that critical material can be shipped to appropriate laboratories following a bioterrorism event or the outbreak of an infectious disease. This safe and secure packaging method contains a novel decontaminating material that will kill or neutralize any leaking infectious organisms; this feature will decrease the risk associated with shipping IS, making transport more efficient. 3 DRAFT4

Carbon nanotubes have shown promise for applications in many diverse areas of technology. In this report we describe our efforts to develop high-current cathodes from a variety of nanotubes deposited under a variety of conditions. Our goal was to develop a one-inch-diameter cathode capable of emitting 10 amperes of electron current for one second with an applied potential of 50 kV. This combination of current and pulse duration significantly exceeds previously reported nanotube-cathode performance. This project was planned for two years duration. In the first year, we tested the electron-emission characteristics of nanotube arrays fabricated under a variety of conditions. In the second year, we planned to select the best processing conditions, to fabricate larger cathode samples, and to test them on a high-power relativistic electron beam generator. In the first year, much effort was made to control nanotube arrays in terms of nanotube diameter and average spacing apart. When the project began, we believed that nanotubes approximately 10 nm in diameter would yield sufficient electron emission properties, based on the work of others in the field. Therefore, much of our focus was placed on measured field emission from such nanotubes grown on a variety of metallized surfaces and with varying average spacing between individual nanotubes. We easily reproduced the field emission properties typically measured by others from multi-wall carbon nanotube arrays. Interestingly, we did this without having the helpful vertical alignment to enhance emission; our nanotubes were randomly oriented. The good emission was most likely possible due to the improved crystallinity, and therefore, electrical conductivity, of our nanotubes compared to those in the literature. However, toward the end of the project, we learned that while these 10-nm-diameter CNTs had superior crystalline structure to the work of others studying field emission from multi-wall CNT arrays, these nanotubes still had a thin coating of glassy carbon surrounding them in a sheath-like manner. This glassy carbon, or nano-crystalline graphite, is likely to be a poor conductor due to phonon scattering, and should actually be deleterious for extracting electrons with electric fields. While we did not achieve the field emission reported for single-wall carbon nanotubes that spurred the idea for this project, at the year's very end, we had a breakthrough in materials growth and learned to control the growth of very-small diameter nanotubes ranging from 1.4 to 7 nm. The 1.4-nm nanotubes are single-walled and grow at only 530 C. This is the lowest temperature known to result in single-wall carbon nanotubes, and may be very important for many applications that where certain substrates could not be used due to the high temperatures commonly used for CNT growth. Critically important for field emission, these small diameter nanotubes, consisting of only a few concentric graphene cylindrical walls, do not show the presence of a poorly-conductive sheath material. Therefore, these nanotubes will almost definitely have superior field emission properties to those we already measured, and it is possible that they could provide the necessary field emission to make this project successful. Controlled spacing and lengths of these single-wall nanotubes have yet to be explored, along with correlating their structures to their improved field emission. Unfortunately, we did not discover the methods to grow these highly-crystalline and small diameter CNTs until late in the year. Since we did not achieve the necessary emission properties by mid-year, the project was ''prematurely'' terminated prior to the start of the second year. However, it should be noted that with the late developments, this work has not hit the proverbial ''brick wall''. Clearly the potential still exists to reproduce and even exceed the high emission results reported for randomly-oriented and curly single-wall carbon nanotubes, both in terms of total field emitting currents and perhaps more importantly, in reproducibility.

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