A performance evaluation of several computers was necessary, so an evaluation program, or benchmark, was run on each computer to determine maximum possible performance. The program was used to test the Computer Aided Drafting (CAD) ability of each computer by monitoring the speed with which several functions were executed. The main objective of the benchmarking program was to record assembly loading times and image regeneration times and then compile a composite score that could be compared with the same tests on other computers. The three computers that were tested were the Compaq AP550, the SGI 230, and the Hewlett-PackardP750C. The Compaq and SGI computers each had a Pentium III 733mhz processor, while the Hewlett-Packard had a Pentium III 750mhz processor. The size and speed of Random Access Memory (RAM) in each computer varied, as did the type of graphics card. Each computer that was tested was using Windows NT 4.0 and Pro/ENGINEER{trademark} 2000i CAD benchmark software provided by Standard Performance Evaluation Corporation (SPEC). The benchmarking program came with its own assembly, automatically loaded and ran tests on the assembly, then compiled the time each test took to complete. Due to the automation of the tests, any sort of user error affecting test scores was virtually eliminated. After all the tests were completed, scores were then compiled and compared. The Silicon Graphics 230 was by far the overall winner with a composite score of 8.57. The Compaq AP550 was next with a score of 5.19, while the Hewlett-Packard P750C performed dismally, achieving a score of 3.34. Several factors, including motherboard chipset, graphics card, and the size and speed of RAM, were involved in the differing scores of the three machines. Surprisingly the Hewlett-Packard, which had the fastest processor, came back with the lowest score. The above factors most likely contributed to the poor performance of the Hewlett-Packard. Based on the results of the benchmark test, the SGI 230 appears to be the best CAD software solution. The Hewlett-Packard most likely performed poorly due to the fact that it was only running a 100mhz Front Side Bus (FSB), while the SGI machine was running at a 133mhz. The Compaq was using a new type of RAM called RDRAM. While this RAM was at first perceived to be a great performer, various benchmarks, including this one, have found that the computers using RDRAM really only achieve average performance.
Event catalogs for seismic data can become very large. Furthermore, as researchers collect multiple catalogs and reconcile them into a single catalog that is stored in a relational database, the reconciled set becomes even larger. The sheer number of these events makes searching for relevant events to compare with events of interest problematic. Information overload in this form can lead to the data sets being under-utilized and/or used incorrectly or inconsistently. Thus, efforts have been initiated to research techniques and strategies for helping researchers to make better use of large data sets. In this paper, the authors present their efforts to do so in two ways: (1) the Event Search Engine, which is a waveform correlation tool and (2) some content analysis tools, which area combination of custom-built and commercial off-the-shelf tools for accessing, managing, and querying seismic data stored in a relational database. The current Event Search Engine is based on a hierarchical clustering tool known as the dendrogram tool, which is written as a MatSeis graphical user interface. The dendrogram tool allows the user to build dendrogram diagrams for a set of waveforms by controlling phase windowing, down-sampling, filtering, enveloping, and the clustering method (e.g. single linkage, complete linkage, flexible method). It also allows the clustering to be based on two or more stations simultaneously, which is important to bridge gaps in the sparsely recorded event sets anticipated in such a large reconciled event set. Current efforts are focusing on tools to help the researcher winnow the clusters defined using the dendrogram tool down to the minimum optimal identification set. This will become critical as the number of reference events in the reconciled event set continually grows. The dendrogram tool is part of the MatSeis analysis package, which is available on the Nuclear Explosion Monitoring Research and Engineering Program Web Site. As part of the research into how to winnow the reference events in these large reconciled event sets, additional database query approaches have been developed to provide windows into these datasets. These custom built content analysis tools help identify dataset characteristics that can potentially aid in providing a basis for comparing similar reference events in these large reconciled event sets. Once these characteristics can be identified, algorithms can be developed to create and add to the reduced set of events used by the Event Search Engine. These content analysis tools have already been useful in providing information on station coverage of the referenced events and basic statistical, information on events in the research datasets. The tools can also provide researchers with a quick way to find interesting and useful events within the research datasets. The tools could also be used as a means to review reference event datasets as part of a dataset delivery verification process. There has also been an effort to explore the usefulness of commercially available web-based software to help with this problem. The advantages of using off-the-shelf software applications, such as Oracle's WebDB, to manipulate, customize and manage research data are being investigated. These types of applications are being examined to provide access to large integrated data sets for regional seismic research in Asia. All of these software tools would provide the researcher with unprecedented power without having to learn the intricacies and complexities of relational database systems.
The Federal Aviation Administration Airworthiness Assurance NDI Validation Center currently assesses the capability of various non-destructive inspection (NDI) methods used for analyzing aircraft components. The focus of one such exercise is to evaluate the sensitivity of fluorescent liquid penetrant inspection. A baseline procedure using the water-washable fluorescent penetrant method defines a foundation for comparing the brightness of low cycle fatigue cracks in titanium test panels. The analysis of deviations in the baseline procedure will determine an acceptable range of operation for the steps in the inspection process. The data also gives insight into the depth of each crack and which step(s) of the inspection process most affect penetrant sensitivities. A set of six low cycle fatigue cracks produced in 6.35-mm thick Ti-6Al-4V specimens was used to conduct the experiments to produce sensitivity data. The results will document the consistency of the crack readings and compare previous experiments to find the best parameters for water-washable penetrant.
This report provides (1) an overview of all tracer testing conducted in the Culebra Dolomite Member of the Rustler Formation at the Waste Isolation Pilot Plant (WPP) site, (2) a detailed description of the important information about the 1995-96 tracer tests and the current interpretations of the data, and (3) a summary of the knowledge gained to date through tracer testing in the Culebra. Tracer tests have been used to identify transport processes occurring within the Culebra and quantify relevant parameters for use in performance assessment of the WIPP. The data, especially those from the tests performed in 1995-96, provide valuable insight into transport processes within the Culebra. Interpretations of the tracer tests in combination with geologic information, hydraulic-test information, and laboratory studies have resulted in a greatly improved conceptual model of transport processes within the Culebra. At locations where the transmissivity of the Culebra is low (< 4 x 10{sup -6} m{sup 2}/s), we conceptualize the Culebra as a single-porosity medium in which advection occurs largely through the primary porosity of the dolomite matrix. At locations where the transmissivity of the Culebra is high (> 4 x 10{sup -6} m{sup 2}/s), we conceptualize the Culebra as a heterogeneous, layered, fractured medium in which advection occurs largely through fractures and solutes diffuse between fractures and matrix at multiple rates. The variations in diffusion rate can be attributed to both variations in fracture spacing (or the spacing of advective pathways) and matrix heterogeneity. Flow and transport appear to be concentrated in the lower Culebra. At all locations, diffusion is the dominant transport process in the portions of the matrix that tracer does not access by flow.
The Transportation Surety Center, 6300, has been conducting continuing research into and development of information systems for the Configurable Transportation Security and Information Management System (CTSS) project, an Object-Oriented Framework approach that uses Component-Based Software Development to facilitate rapid deployment of new systems while improving software cost containment, development reliability, compatibility, and extensibility. The direction has been to develop a Fleet Management System (FMS) framework using object-oriented technology. The goal for the current development is to provide a software and hardware environment that will demonstrate and support object-oriented development commonly in the FMS Central Command Center and Vehicle domains.
High-quality ultrathin poly(diacetylene) (PDA) films were produced by using a horizontal Langmuir deposition technique. The resultant films exhibit strong friction anisotropy that is correlated with the direction of the polymer backbone structure. Shear forces applied by atomic force microscopy (AFM) or near field scanning optical microscope (NSOM) tips locally induced the blue-to-red chromatic transition in the PDA films.
Interfacial Force Microscopy (IFM) is a scanning probe technique that employs a force-feedback sensor concept. This article discusses a few examples of IFM applications to polymer surfaces. Through these examples, the ability of IFM to obtain quantitative information on interfacial forces on a controllable manner is demonstrated.
This report focuses on Sandia National Laboratories' effort to create high-temperature logging tools for geothermal applications without the need for heat shielding. One of the mechanisms for failure in conventional downhole tools is temperature. They can only survive a limited number of hours in high temperature environments. For the first time since the evolution of integrated circuits, components are now commercially available that are qualified to 225 C with many continuing to work up to 300 C. These components are primarily based on Silicon-On-Insulator (SOI) technology. Sandia has developed and tested a simple data logger based on this technology that operates up to 300 C with a few limiting components operating to only 250 C without thermal protection. An actual well log to 240 C without shielding is discussed. The first prototype high-temperature tool measures pressure and temperature using a wire-line for power and communication. The tool is based around the HT83C51 microcontroller. A brief discussion of the background and status of the High Temperature Instrumentation program at Sandia, objectives, data logger development, and future project plans are given.
Combinatorial Chemistry is a powerful new technology in drug design and molecular recognition. It is a wet-laboratory methodology aimed at ``massively parallel'' screening of chemical compounds for the discovery of compounds that have a certain biological activity. The power of the method comes from the interaction between experimental design and computational modeling. Principles of ``rational'' drug design are used in the construction of combinatorial libraries to speed up the discovery of lead compounds with the desired biological activity. This paper presents algorithms, software development and computational complexity analysis for problems arising in the design of combinatorial libraries for drug discovery. The authors provide exact polynomial time algorithms and intractability results for several Inverse Problems-formulated as (chemical) graph reconstruction problems-related to the design of combinatorial libraries. These are the first rigorous algorithmic results in the literature. The authors also present results provided by the combinatorial chemistry software package OCOTILLO for combinatorial peptide design using real data libraries. The package provides exact solutions for general inverse problems based on shortest-path topological indices. The results are superior both in accuracy and computing time to the best software reports published in the literature. For 5-peptoid design, the computation is rigorously reduced to an exhaustive search of about 2% of the search space; the exact solutions are found in a few minutes.
The design of field emission displays is severely constrained by the universally poor cathodoluminescence (CL) efficiency of most phosphors at low excitation energies. As part of the effort to understand this phenomenon, the authors have measured the time decay of spectrally-resolved, pulsed CL and photoluminescence (PL) in several phosphors activated by rare earth and transition metal impurities, including Y{sub 2}O{sub 3}:Eu, Y{sub 2}SiO{sub 5}:Tb, and Zn{sub 2}SiO{sub 4}:Mn. Activator concentrations ranged from {approximately}0.25 to 10%. The CL decay curves are always non-linear on a log(CL)-linear(time) plot--i.e. they deviate from first order decay kinetics. These deviations are always more pronounced at short times and larger activator concentrations and are largest at low beam energies where the decay rates are noticeably faster. PL decay is always slower than that seen for CL, but these differences disappear after most of the excited species have decayed. They have also measured the dependence of steady state CL efficiency on beam energy. They find that larger activator concentrations accelerate the drop in CL efficiency seen at low beam energies. These effects are largest for the activators which interact more strongly with the host lattice. While activator-activator interactions are known to limit PL and CL efficiency in most phosphors, the present data suggest that a more insidious version of this mechanism is partly responsible for poor CL efficiency at low beam energies. This enhanced concentration quenching is due to the interaction of nearby excited activators. These interactions can lead to non-radiative activator decay, hence lower steady state CL efficiency. Excited state clustering, which may be caused by the large energy loss rate of low energy primary electrons, appears to enhance these interactions. In support of this idea, they find that PL decays obtained at high laser pulse energies resemble the non-linear decays seen in the CL data.
Studies of the influences of temperature, hydrostatic pressure, dc biasing field and frequency on the dielectric constant ({epsilon}{prime}) and loss (tan {delta}) of single crystal [pb (Zn{sub 1/3}Nb{sub 2/3})O{sub 3}]{sub 0.905} (PbTiO{sub 3}){sub 0.095}, or PZN-9.5PT for short, have provided a detailed view of the ferroelectric (FE) response and phase transitions of this technologically important material. While at 1 bar, the crystal exhibits on cooling a cubic-to-tetragonal FE transition followed by a second transition to a rhombohedral phase, pressure induces a FE-to-relaxer crossover, the relaxer phase becoming the ground state at pressures {ge}5 kbar. Analogy with earlier results suggests that this crossover is a common feature of compositionally-disordered soft mode ferroelectrics and can be understood in terms of a decrease in the correlation length among polar domains with increasing pressure. Application of a dc biasing electric field at 1 bar strengthens FE correlations, and can at high pressure re-stabilize the FE response. The pressure-temperature-electric field phase diagram was established. In the absence of dc bias the tetragonal phase vanishes at high pressure, the crystal exhibiting classic relaxor behavior. The dynamics of dipolar motion and the strong deviation from Curie-Weiss behavior of the susceptibility in the high temperature cubic phase are discussed.
The authors demonstrate, for the first time, both functional Pnp AlGaAs/InGaAsN/GaAs (Pnp InGaAsN) and Npn InGaP/InGaAsN/GaAs (Npn InGaAsN) double heterojunction bipolar transistors (DHBTs) using a 1.2 eV In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01} as the base layer for low-power electronic applications. The Pnp InGaAsN DHBT has a peak current gain ({beta}) of 25 and a low turn-on voltage (V{sub ON}) of 0.79 V. This low V{sub ON} is {approximately} 0.25 V lower than in a comparable Pnp AlGAAs/GaAs HBT. For the Npn InGaAsN DHBT, it has a low V{sub ON} of 0.81 V, which is 0.13 V lower than in an InGaP/GaAs HBT. A peak {beta} of 7 with nearly ideal I-V characteristics has been demonstrated. Since GaAs is used as the collector of both Npn and Pnp InGaAsN DHBTs, the emitter-collector breakdown voltage (BV{sub CEO}) are 10 and 12 V, respectively, consistent with the BV{sub CEO} of Npn InGaP/GaAs and Pnp AlGaAs/GaAs HBTs of comparable collector thickness and doping level. All these results demonstrate the potential of InGaAsN DHBTs as an alternative for application in low-power electronics.
The authors have demonstrated an aluminum-free P-n-P GaAs/InGaAsN/GaAs double heterojunction bipolar transistor (DHBT). The device has a low turn-on voltage (V{sub ON}) that is 0.27 V lower than in a comparable P-n-p AlGaAs/GaAs HBT. The device shows near-ideal D. C. characteristics with a current gain ({beta}) greater than 45. The high-speed performance of the device are comparable to a similar P-n-p AlGaAs/GaAs HBT, with f{sub T} and f{sub MAX} values of 12 GHz and 10 GHz, respectively. This device is very suitable for low-power complementary HBT circuit applications, while the aluminum-free emitter structure eliminates issues typically associated with AlGaAs.
Throughout the construction and operation of the caverns of the Strategic Petroleum Reserve (SPR), three types of cavern volume measurements have been maintained. These are: (1) the calculated solution volume determined during initial construction by solution mining and any subsequent solutioning during oil transfers, (2) the calculated sonar volume determined through sonar surveys of the cavern dimensions, and (3) the direct metering of oil to determine the volume of the cavern occupied by the oil. The objective of this study is to compare these measurements to each other and determine, if possible, the uncertainties associated with a given type of measurement. Over time, each type of measurement has acquired a customary, or an industry accepted, stated uncertainty. This uncertainty is not necessarily the result of a technical analysis. Ultimately there is one definitive quantity, the oil volume measure by the oil custody transfer meters, taken by all parties to the transfer as the correct ledger amount and for which the SPR Project is accountable. However, subsequent transfers within a site may not be with meters of the same accuracy. In this study, a very simple theory of the perfect relationship is used to evaluate the correlation (deviation) of the various measures. This theory permits separation of uncertainty and bias. Each of the four SPR sites are examined, first with comparisons between the calculated solution volumes and the sonar volumes determined during construction, then with comparisons of the oil inventories and the sonar volumes obtained either by surveying through brine prior to oil filling or through the oil directly.
Portions of the SmartSampling{trademark} analysis methodology have been applied to the evaluation of radioactive contaminated landscape soils at Brookhaven National Laboratory. Specifically, the spatial, volumetric distribution of cesium-137 ({sup 137}Cs) contamination within Area of Concern 16E-1 has been modeled probabilistically using a geostatistical methodology, with the purpose of identifying the likelihood of successfully reducing, with respect to a pre-existing, baseline remediation plan, the volume of soil that must be disposed of offsite during clean-up. The principal objective of the analysis was to evaluate the likelihood of successful deployment of the Segmented Gate System (SGS), a novel remediation approach that emphasizes real-time separation of clean from contaminated materials during remediation operations. One primary requirement for successful application of the segmented gate technology investigated is that a variety of contaminant levels exist at the deployment site, which would enable to the SGS to discriminate material above and below a specified remediation threshold value. The results of this analysis indicate that there is potential for significant volume reduction with respect to the baseline remediation plan at a threshold excavation level of 23 pCi/g {sup 137}Cs. A reduction of approximately 50%, from a baseline volume of approximately 1,064.7 yd{sup 3} to less than 550 yd{sup 3}, is possible with acceptance of only a very small level of engineering risk. The vast majority of this volume reduction is obtained by not excavating almost all of levels 3 and 4 (from 12 to 24 inches in depth), which appear to be virtually uncontaminated, based on the available data. Additional volume reductions related to soil materials on levels 1 (depths of 0--6 inches) and 2 (6--12 inches) may be possible, specifically through use of the SGS technology. Level-by-level evaluation of simulation results suggests that as much as 26 percent of level 1 and as much as 65% of level 2 soils may actually be uncontaminated. Additionally, numerical experiments have been conducted to investigate the effects of selective excavation on the volume and average activity of the remediated materials. These numerical experiments indicate that nonselective excavation may result in mixing of contaminated and uncontaminated materials such that the total volume of material above the threshold excavation level of 23 pCi/g may exceed the baseline volume, thus defeating volume-reduction efforts.
The density of threading dislocations (TD) in GaN grown directly on flat sapphire substrates is typically greater than 10{sup 9}/cm{sup 2}. Such high dislocation densities degrade both the electronic and photonic properties of the material. The density of dislocations can be decreased by orders of magnitude using cantilever epitaxy (CE), which employs prepatterned sapphire substrates to provide reduced-dimension mesa regions for nucleation and etched trenches between them for suspended lateral growth of GaN or AlGaN. The substrate is prepatterned with narrow lines and etched to a depth that permits coalescence of laterally growing III-N nucleated on the mesa surfaces before vertical growth fills the etched trench. Low dislocation densities typical of epitaxial lateral overgrowth (ELO) are obtained in the cantilever regions and the TD density is also reduced up to 1 micrometer from the edge of the support regions.
Sandia National Laboratories has continued to evaluate the performance of infrasound sensors that are candidates for use by the International Monitoring System (IMS) for the Comprehensive Nuclear-Test-Ban Treaty Organization. The performance criteria against which these sensors are assessed are specified in ``Operational Manual for Infra-sound Monitoring and the International Exchange of Infrasound Data''. This presentation includes the results of efforts concerning two of these sensors: (1) Chaparral Physics Model 5; and (2) CEA MB2000. Sandia is working with Chaparral Physics in order to improve the capability of the Model 5 (a prototype sensor) to be calibrated and evaluated. With the assistance of the Scripps Institution of Oceanography, Sandia is also conducting tests to evaluate the performance of the CEA MB2000. Sensor models based on theoretical transfer functions and manufacturer specifications for these two devices have been developed. This presentation will feature the results of coherence-based data analysis of signals from a huddle test, utilizing several sensors of both types, in order to verify the sensor performance.
All stations planned for the International Monitoring System (IMS) must be certified by the Provisional Technical Secretariat (PTS) prior to acceptance to ensure that the monitoring stations initially meet the required specifications. Working Group B of the Preparatory Commission for the Comprehensive Nuclear-Test-Ban Treaty has established requirements for the quality, availability, and surety of data received at the International Data Centre (IDC). These requirements are verified by the PTS during a 3-component process that includes initial station assessment, testing and evaluation, and certification. Sandia National Laboratories has developed procedures, facilities, and tools that can be used to assist in evaluating IMS stations for compliance with certification requirements. System evaluation includes station design reviews, component testing, and operational testing of station equipment. Station design is evaluated for security and reliability considerations, and to ensure that operational procedures and documentation are adequate. Components of the station are tested for compliance with technical specifications, such as timing and noise levels of sampled data, and monitoring of tamper detection equipment. Data sent from the station in an IMS-standard format (CD-1 or IMS-1) are analyzed for compliance with the specified protocol and to ensure that the station data (sensor and state-of-health) are accurately transmitted. Data availability and authentication statistics are compiled and examined for problems.
For the WIPP, chemical and physical characteristics of MgO suggest it to be the most beneficial backfill choice, particularly because it has the ability to buffer the aqueous chemical conditions to control actinide volubility. In the current experimental program, the authors are developing a technical basis for taking credit for the complete set of attributes of MgO in geochemical, hydrogeological, and geomechanical technical areas, resulting in an improved conceptual model for the WIPP such as the following. Water uptake by MgO will delay the development of mobile actinides and gas generation by microbes and corrosion. Reduced gas generation will reduce or even eliminate spallings releases. As MgO hydrates, it swells, reducing porosity and permeability, which will inhibit gas flow in the repository, in turn reducing spallings releases. Hydration will also result in a self-sealing mechanism by which water uptake and swelling of MgO adjacent to a groundwater seep cuts off further seepage. Reaction with some groundwaters will produce cementitious materials, which will help to cement waste particles or produce a cohesive solid mass. Larger particles are less likely to be entrained in a spallings release. If sufficient water eventually accumulates in a repository to support microbial gas generation, magnesium carbonate cements will form; also producing good cohesion and strength.
The aim of this paper is to understand the numerous nuclear-related agreements that involve India and Pakistan, and in so doing identify starting points for future confidence-creating and confidence-building projects. Existing nuclear-related agreements provide a framework under which various projects can be proposed that foster greater nuclear transparency and cooperation in South Asia. The basic assumptions and arguments underlying this paper can be summarized as follows: (1) Increased nuclear transparency between India and Pakistan is a worthwhile objective, as it will lead to the irreversibility of extant nuclear agreements, the prospects of future agreements; and the balance of opacity and transparency required for stability in times of crises; (2) Given the current state of Indian and Pakistani relations, incremental progress in increased nuclear transparency is the most likely future outcome; and (3) Incremental progress can be achieved by enhancing the information exchange required by existing nuclear-related agreements.
A gridless technique for the solution of the integral form of the radiative heat flux equation for emitting and absorbing media is presented. Treatment of non-uniform absorptivity and gray boundaries is included. As part of this work, the authors have developed fast multipole techniques for extracting radiative heat flux quantities from the temperature fields of one-dimensional and three-dimensional geometries. Example calculations include those for one-dimensional radiative heat transfer through multiple flame sheets, a three-dimensional enclosure with black walls, and an axisymmetric enclosure with black walls.
[Tl(OCH{sub 2}CH{sub 3})]{sub 4}, (1) was reacted with excess HOR to prepare a series of [Tl(OR)]{sub n} where OR= OCHMe{sub 2} (2, n = 4), OCMe{sub 3} (3, n = 4), OCH{sub 2}CMe{sub 3} (4, n = 4), OC{sub 6}H{sub 3}(Me){sub 2}-2,6 (5, n = {infinity}), and OC{sub 6}H{sub 3}(Pr{sup i}){sub 2}-2,6 (6, n = {infinity}). Single crystal X-ray diffraction was used to determine the structure of compounds ligated by more sterically demanding ligands. Compound 4 was found to adopt a cubane structure, while 5 and 6 formed linear polymeric structures. These compounds were additionally characterized by {sup 203,205}Tl solution and {sup 205}Tl solid state NMR. Compounds 1--4 were found to remain intact in solution while the polymeric species, 5 and 6, appeared to be fluxional. While variations in the solution and solid state structures for the tetrameric [Tl(OR)]{sub 4} and polymeric [Tl(OAr)]{sub {infinity}} may be influenced by the steric hindrance of their respective ligands, the covalency of the species is believed to be more an effect of the parent alcohol acidity.
This paper presents techniques for fabricating microscopic, curvilinear features in a variety of workpiece materials. Micro-grooving and micro-threading tools having cutting widths as small as 13 {micro}m are made by focused ion beam sputtering and used for ultra-precision machining. Tool fabrication involves directing a 20 keV gallium beam at polished cylindrical punches made of cobalt M42 high-speed steel or C2 tungsten carbide to create a number of critically aligned facets. Sputtering produces rake facets of desired angle and cutting edges having radii of curvature equal to 0.4 {micro}m. Clearance for minimizing frictional drag of a tool results from a particular ion beam/target geometry that accounts for the sputter yield dependence on incidence angle. It is believed that geometrically specific cutting tools of this dimension have not been made previously. Numerically controlled, ultra-precision machining with micro-grooving tools results in a close match between tool width and feature size. Microtools are used to machine 13 {micro}m wide, 4 {micro}m deep, helical grooves in polymethyl methacrylate and 6061 Al cylindrical workplaces. Micro-grooving tools are also used to fabricate sinusoidal cross-section features in planar metal samples.
The thermal stability of photo-imprinted Bragg gratings formed in reactive-atmosphere, RF-magnetron sputtered germanosilicate thin films was evaluated in terms of point defect modifications observed during isochronal annealing. Optical and magnetic spectroscopes were utilized to evaluate structural relaxation in these sputtered glasses on both a local and medium-range size scale. Depending upon the substrate temperature used during deposition, significant structural rearrangement was found to occur with increasing post-deposition anneal temperature to 600 C. This resulted in changes in the photobleaching response of the material itself as the identity of optically active structural defects evolved. Based on a color center model for photosensitivity in these materials and measured changes in optical absorption with annealing, the thermal stability of a photo-imprinted Bragg grating was modeled. Good qualitative agreement with experiment was observed.
Simulations of granular packings in 2-D by throwing disks in a rectangular die are performed. Different size distributions as bimodal, uniform and gaussian are used. Once the array of particles is done, a relaxation process is carried on using a large-amplitude, low-frequency vertical shaking. This relaxation is performed a number N of times. Then, the authors measure the density of the package, contact distribution, coordination number distribution, entropy and also the disks size distribution vs. height. The dependence of all these magnitudes on the number N of shakings used to relax the packing and on the size distribution parameters are explored and discussed.
The weld solidification and cracking behavior of sulfur bearing free machining austenitic stainless steel was investigated for both gas-tungsten arc (GTA) and pulsed laser beam weld processes. The GTA weld solidification was consistent with those predicted with existing solidification diagrams and the cracking response was controlled primarily by solidification mode. The solidification behavior of the pulsed laser welds was complex, and often contained regions of primary ferrite and primary austenite solidification, although in all cases the welds were found to be completely austenite at room temperature. Electron backscattered diffraction (EBSD) pattern analysis indicated that the nature of the base metal at the time of solidification plays a primary role in initial solidification. The solid state transformation of austenite to ferrite at the fusion zone boundary, and ferrite to austenite on cooling may both be massive in nature. A range of alloy compositions that exhibited good resistance to solidification cracking and was compatible with both welding processes was identified. The compositional range is bounded by laser weldability at lower Cr{sub eq}/Ni{sub eq} ratios and by the GTA weldability at higher ratios. It was found with both processes that the limiting ratios were somewhat dependent upon sulfur content.
This document highlights the Discom{sup 2}'s Distance computing and communication team activities at the 1999 Supercomputing conference in Portland, Oregon. This conference is sponsored by the IEEE and ACM. Sandia, Lawrence Livermore and Los Alamos National laboratories have participated in this conference for eleven years. For the last four years the three laboratories have come together at the conference under the DOE's ASCI, Accelerated Strategic Computing Initiatives rubric. Communication support for the ASCI exhibit is provided by the ASCI DISCOM{sup 2} project. The DISCOM{sup 2} communication team uses this forum to demonstrate and focus communication and networking developments within the community. At SC 99, DISCOM built a prototype of the next generation ASCI network demonstrated remote clustering techniques, demonstrated the capabilities of the emerging Terabit Routers products, demonstrated the latest technologies for delivering visualization data to the scientific users, and demonstrated the latest in encryption methods including IP VPN technologies and ATM encryption research. The authors also coordinated the other production networking activities within the booth and between their demonstration partners on the exhibit floor. This paper documents those accomplishments, discusses the details of their implementation, and describes how these demonstrations support Sandia's overall strategies in ASCI networking.
A hydroxy-terminated polybutadiene (HTPB)/isophorone diisocyanate (IPDI) elastomer is commonly used as propellant binder material. The thermal degradation of the binder is believed to be an important parameter governing the performance of the propellant. The aging of these binders can be monitored by mechanical property measurements such as modulus or tensile elongation. These techniques, however, are not easily adapted to binder agents that are dispersed throughout a propellant. In this paper the authors investigated solid state NMR relaxation times as a means to predict the mechanical properties of the binder as a function of aging time. {sup 1}H spin-lattice and spin-spin relaxation times were found to be insensitive to the degree of thermal degradation of the elastomer. Apparently these relaxation times depend on localized motions that are only weakly correlated with mechanical properties. A strong correlation was found between the {sup 13}C cross-polarization (CP) NMR time constant, T{sub cp}, and the tensile elongation at break of the elastomer as a function of aging time. A ramped-amplitude CP experiment was shown to be less sensitive to imperfections in setting critical instrumental parameters for this mobile material.
The authors carry out a comparative study of the energetic and dynamics of Si-Si, Ge-Ge, and Ge-Si ad-dimers on top of a dimer row in the Si(001) surface, using first-principles calculations. The dynamic appearance of a Ge-Si dimer is distinctively different from that of a Si-Si or Ge-Ge dimer, providing a unique way for its identification by scanning tunneling microscopy (STM). Its rocking motion, observed in STM, actually reflects a 180{degree} rotation of the dimer, involving a piecewise-rotation mechanism. The calculated energy barrier of 0.74 eV is in good agreement with the experimental value of 0.82 eV.
For many scientific and programmatic applications, it is necessary to determine the shock compression response of materials to several tens of Mbar. In addition, a complete EOS is often needed in these applications, which requires that shock data be supplemented with other information, such as temperature measurements or by EOS data off the principal Hugoniot. Recent developments in the use of fast pulsed power techniques for EOS studies have been useful in achieving these goals. In particular, the Z accelerator at Sandia National Laboratories, which develops over 20 million amperes of current in 100-200 ns, can be used to produce muM-Mbar shock pressures and to obtain continuous compression data to pressures exceeding 1 Mbar. With this technique, isentropic compression data have been obtained on several materials to pressures of several hundred kbar. The technique has also been used to launch ultra-high velocity flyer plates to a maximum velocity of 14 km/s, which can be used to produce impact pressures of several Mbar in low impedance materials and over 10 Mbar in high impedance materials. The paper will review developments in both of these areas.
Terrestrial climate records and historical observations of the Sun suggest that the Sun undergoes aperiodic oscillations in radiative output and size over time periods of centuries and millenia. Such behavior can be explained by the solar convective zone acting as a nonlinear oscillator, forced at the sunspot-cycle frequency by variations in heliomagnetic field strength. A forced variant of the Lorenz equations can generate a time series with the same characteristics as the solar and climate records. The timescales and magnitudes of oscillations that could be caused by this mechanism are consistent with what is known about the Sun and terrestrial climate.
Pulsed power science and engineering activities at Sandia National Laboratories grew out of a programmatic need for intense radiation sources to advance capabilities in radiographic imaging and to create environments for testing and certifying the hardness of components and systems to radiation in hostile environments. By the early 1970s, scientists in laboratories around the world began utilizing pulsed power drivers with very short (10s of nanoseconds) pulse lengths for Inertial Confinement Fusion (ICF) experiments. In the United States, Defense Programs within the Department of Energy has sponsored this research. Recent progress in pulsed power, specifically fast-pulsed-power-driven z pinches, in creating temperatures relevant to ICF has been remarkable. Worldwide developments in pulsed power technologies and increased applications in both defense and industry are contrasted with ever increasing stress on research and development tiding. The current environment has prompted us at Sandia to evaluate our role in the continued development of pulsed power science and to consider options for the future. This presentation will highlight our recent progress and provide an overview of our plans as we begin the new millennium.
Stable self-channeling of ultra-powerful (P{sub 0} - 1 TW -1 PW) laser pulses in dense plasmas is a key process for many applications requiring the controlled compression of power at high levels. Theoretical computations predict that the transition zone between the stable and highly unstable regimes of relativistic/charge-displacement self-channeling is well characterized by a form of weakly unstable behavior that involves bifurcation of the propagating energy into two powerful channels. Recent observations of channel instability with femtosecond 248 nm pulses reveal a mode of bifurcation that corresponds well to these theoretical predictions. It is further experimentally shown that the use of a suitable longitudinal gradient in the plasma density can eliminate this unstable behavior and restore the efficient formation of stable channels.
The most conspicuous feature of boron carbides' electronic transport properties is their having both high carrier densities and large Seebeck coefficients. The magnitudes and temperature dependencies of the Seebeck coefficients are consistent with large contributions from softening bipolarons: singlet bipolarons whose stabilization is significantly affected by their softening of local vibrations. Boron carbides' high carrier densities, small activation energies for hopping ({approx} 0.16 eV), and anomalously large Seebeck coefficients combine with their low, glass-like thermal conductivities to make them unexpectedly efficient high-temperature thermoelectrics.
Ab-initio formation energies for (100)- and (111)-microfacet steps on Pb(111) are in satisfactory agreement with measured values, given that these values are known only as well as the Pb(111) surface energy; the calculated step-energy ratio, 1.29, is within {approximately}8% of experiment. In contrast, calculated kink-formation energies, 41 and 60 meV for the two step types, are 40--50% below published experimental values derived from STM images. The discrepancy results from interpreting the images with a step-stiffness vs. kink-energy relation appropriate to (100) but not (111) surfaces. Good agreement is found when the step-stiffness data are reinterpreted, taking proper account of the trigonal symmetry of Pb(111).
The intrinsic chirality of metal surfaces with kinked steps (e.g. Pt(643)) endows them with enantiospecific adsorption properties (D. S. Shell, Langmuir, 14, 1998, 862). To understand these properties quantitatively the impact of thermally-driven step wandering must be assessed. The authors derive a lattice-gas model of step motion on Pt(111) surfaces using diffusion barriers from Density Functional Theory. This model is used to examine thermal fluctuations of straight and kinked steps.
Using interracial force microscopy (IFM), the tribological properties of self-assembled monolayer (SAM) on Si surfaces produced by a new chemical strategy are investigated and compared to those of classical SAM systems, which include alkanethiols on Au and alkylsilanes on SiO{sub x}. The new SAM films are prepared by depositing n-alkyl chains with OH-terminations onto Cl-terminated Si substrates. The chemical nature of the actual lubricating molecules, n-dodecyl, is kept constant in all three thin film systems for direct comparison and similarities and differences in tribological properties are observed. The adhesion strength is virtually identical for all three systems; however, frictional properties differ due to differences in film packing. Differences in the chemical bonds that attach the lubricant molecules to the substrate are also discussed as they influence variations in film wear and durability. It is demonstrated that the new SAM films are capable of controlling the friction and adhesion of Si surfaces as well as the classical SAMs in addition to providing a greater potential to be more reproducible and more durable.
The authors report a monolithic coupled-resonator vertical-cavity laser with an ion-implanted top cavity and a selectively oxidized bottom cavity which exhibits bistable behavior in the light output versus injection current. Large bistability regions over current ranges as wide as 18 mA have been observed with on/off contrast ratios of greater than 20 dB. The position and width of the bistability region can be varied by changing the bias to the top cavity. Switching between on and off states can be accomplished with changes as small as 250 {micro}W to the electrical power applied to the top cavity. Theoretical analysis suggests that the bistable behavior is the response of the nonlinear susceptibility in the top cavity to the changes in the bottom intracavity laser intensity as the bottom cavity reaches the thermal rollover point.
The authors have discussed the three factors that they believe are the most important in determining the difficulty of a beam shaping problem: scaling, smoothness, and coherence. The arguments have been almost completely based on considering how these factors influence beam shaping lenses that were designed using geometrical optics. However, they believe that these factors control the difficulty of beam shaping problems even if one does not base ones design strategy on geometrical optics. For example, they have shown that a lens designed using geometrical optics will not work well unless {beta} is large. However, they have also shown that if {beta} is small the uncertainty principle shows that it is impossible to do a good job of beam shaping no matter how one designs ones lens.
The process of combining nuclei (the protons and neutrons inside an atomic nucleus) together with a release of kinetic energy is called fusion. This process powers the Sun, it contributes to the world stockpile of weapons of mass destruction and may one day generate safe, clean electrical power. Understanding the intricacies of fusion power, promised for 50 years, ,is sometimes difficult because there are a number of ways of doing it. There is hot fusion, cold fusion and con-fusion. Hot fusion is what powers suns through the conversion of mass energy to kinetic energy. Cold fusion generates con-fusion and nobody really knows what it is. Honestly - this is true. There does seem to be something going on here; I just don't know what. Apparently some experimenters get energy out of a process many call cold fission but no one seems to know what it is, or how to do it reliably. It is not getting much attention from the mainline physics community. Even so, no one is generating electrical power for you and me with either method. In this article 1 will point out some basic features of the mainstream approaches taken to hot fusion power, as well as describe why z pinches are worth pursuing as a driver for a power reactor and may one day generate electrical power for mankind.
An unconstrained minimization algorithm for electronic structure calculations using density functional for systems with a gap is developed to solve for nonorthogonal Wannier-like orbitals in the spirit of E. B. Stechel, A. R. Williams, and P. J. Feibelman, Phys. Rev. B 49, 10,008 (1994). The search for the occupied sub-space is a Grassmann conjugate gradient algorithm generalized from the algorithm of A. Edelman, T.A. Arias, and S. T. Smith, SIAM J. on Matrix Anal. Appl. 20, 303 (1998). The gradient takes into account the nonorthogonality of a local atom-centered basis, gaussian in their implementation. With a localization constraint on the Wannier-like orbitals, well-constructed sparse matrix multiplies lead to O(N) scaling of the computationally intensive parts of the algorithm. Using silicon carbide as a test system, the accuracy, convergence, and implementation of this algorithm as a quantitative alternative to diagonalization are investigated. Results up to 1,458 atoms on a single processor are presented.
The ability to engineer ordered arrays of objects on multiple length scales has potential for applications such as microelectronics, sensors, wave guides, and photonic lattices with tunable band gaps. Since the invention of surfactant templated mesoporous sieves in 1992, great progress has been made in controlling different mesophases in the form of powders, particles, fibers, and films. To date, although there have been several reports of patterned mesostructures, materials prepared have been limited to metal oxides with no specific functionality. For many of the envisioned applications of hierarchical materials in micro-systems, sensors, waveguides, photonics, and electronics, it is necessary to define both form and function on several length scales. In addition, the patterning strategies utilized so far require hours or even days for completion. Such slow processes are inherently difficult to implement in commercial environments. The authors present a series of new methods of producing patterns within seconds. Combining sol-gel chemistry, Evaporation-Induced Self-Assembly (EISA), and rapid prototyping techniques like pen lithography, ink-jet printing, and dip-coating on micro-contact printed substrates, they form hierarchically organized silica structures that exhibit order and function on multiple scales: on the molecular scale, functional organic moieties are positioned on pore surfaces, on the mesoscale, mono-sized pores are organized into 1-, 2-, or 3-dimensional networks, providing size-selective accessibility from the gas or liquid phase, and on the macroscale, 2-dimensional arrays and fluidic or photonic systems may be defined. These rapid patterning techniques establish for the first time a link between computer-aided design and rapid processing of self-assembled nanostructures.
This paper describes the most recent version of a human reliability analysis (HRA) method called ``A Technique for Human Event Analysis'' (ATHEANA). The new version is documented in NUREG-1624, Rev. 1 [1] and reflects improvements to the method based on comments received from a peer review that was held in 1998 (see [2] for a detailed discussion of the peer review comments) and on the results of an initial trial application of the method conducted at a nuclear power plant in 1997 (see Appendix A in [3]). A summary of the more important recommendations resulting from the peer review and trial application is provided and critical and unique aspects of the revised method are discussed.
We present a computational method that finds an efficient runner network for an investment casting, once the gate locations have been established. The method seeks to minimize a cost function that is based on total network volume. The runner segments are restricted to lie in the space not occupied by the part itself. The collection of algorithms has been coded in C and runner designs have been computed for several real parts, demonstrating substantial reductions in rigging volume.
Robocasting, a computer controlled slurry deposition technique, was used to fabricate ceramic monoliths and composites of chemically prepared Pb(Zr{sub 0.95}Ti{sub 0.05})O{sub 3} (PZT 95/5) ceramics. Densities and electrical properties of the robocast samples were equivalent to those obtained for cold isostatically pressed (CIP) parts formed at 200 MPa. Robocast composites consisting of alternate layers of the following sintered densities: (93.9%--96.1%--93.9%), were fabricated using different levels of organic pore former additions. Modification from a single to a multiple material deposition robocaster was essential to the fabrication of composites that could withstand repeated cycles of saturated polarization switching under 30 kV/cm fields. Further, these composites withstood 500 MPa hydrostatic pressure induced poled ferroelectric (FE) to antiferroelectric (AFE) phase transformation during which strain differences on the order of 0.8% occurred between composite elements.
In the authors initial high heat flux tests on small mockups armored with W rods, done in the small electron beam facility (EBTS) at Sandia National Laboratories, the mockups exhibited excellent thermal performance. However, to reach high heat fluxes, they reduced the heated area to only a portion ({approximately}25%) of the sample. They have now begun tests in their larger electron beam facility, EB 1200, where the available power (1.2 MW) is more than enough to heat the entire surface area of the small mockups. The initial results indicate that, at a given power, the surface temperatures of rods in the EB 1200 tests is somewhat higher than was observed in the EBTS tests. Also, it appears that one mockup (PW-10) has higher surface temperatures than other mockups with similar height (10mm) W rods, and that the previously reported values of absorbed heat flux on this mockup were too high. In the tests in EB 1200 of a second mockup, PW-4, absorbed heat fluxes of {approximately}22MW/m{sup 2} were reached but the corresponding surface temperatures were somewhat higher than in EBTS. A further conclusion is that the simple 1-D model initially used in evaluating some of the results from the EBTS testing was not adequate, and 3-D thermal modeling will be needed to interpret the results.
A brief review is given of recent progress in fabrication of high voltage GaN and AlGaN rectifiers, GaN/AlGaN heterojunction bipolar transistors, GaN heterostructure and metal-oxide semiconductor field effect transistors. Improvements in epitaxial layer quality and in fabrication techniques have led to significant advances in device performance.
The authors have performed first-principles calculations to examine the effects of biaxial strain and chemical ordering on the band gap of wurtzite In{sub x}Ga{sub 1{minus}x}N in the range 0 {le} x {le} 0.5. The results for unstrained, random alloys are in good agreement with theoretical estimates and measurements on unstrained zinc-blende alloys, but are in poor agreement with recent measurements on strained wurtzite alloys which display significantly lower gaps. Biaxial strain is found to have a non-linear effect on calculated alloy gaps, increasing them for x < 0.25 and decreasing them for x > 0.25. However, the overall agreement with measured wurtzite values remains poor. Chemical ordering along the [0001] direction in strained alloys is found to decrease the band gaps considerably, yielding much improved agreement with measurements. They discuss their results with regard to current theories concerning the optical properties of wurtzite InGaN alloys.
S-decorated Cu trimers are investigated as likely agents of S-enhanced Cu transport between clusters on Cu(111). It is shown what Cu3S3 clusters form more readily on Cu(111) than a Cu adatom and what diffuse easily to determine how S acts. Using a systematic ab initio search, results show that the smallest of such cluster is ad-Cu3S3. approximately 0.5 ev formation energy, lower than that of a Cu adatom, and ≤0.35 eV diffusion barrier, corresponding to tight internal bonding, are obtained.
The Photovoltaic Manufacturing Research and Development project is a government/industry partnership between the US Department of Energy and members of the US photovoltaic (TV) industry. The purpose of the project is to work with industry to improve manufacturing processes, reduce manufacturing costs, and improve the performance of PV products. This project is conducted through phased solicitations with industry participants selected through a competitive evaluation process. Starting in 1995, the two most recent solicitations include manufacturing improvements for balance-of-system (BOS) components, energy storage, and PV system design improvements. This paper surveys the work accomplished since that time, as well as BOS work currently in progress in the PV Manufacturing R and D project to identify areas of continued interest and product trends. Industry participants continue to work to improve inverters and to expand the features and capabilities of this key component. The industry also continues to advance fully integrated systems that meet standards for performance and safety. All participants included manufacturing improvements to reduce costs and improve reliability. Accomplishments of the project's participants are summarized to illustrate the product and manufacturing trends.
The number of commercial airframes exceeding twenty years of service continues to grow. A typical aircraft can experience over 2,000 fatigue cycles (cabin pressurizations) and even greater flight hours in a single year. An unavoidable by-product of aircraft use is that crack and corrosion flaws develop throughout the aircraft's skin and substructure elements. Economic barriers to the purchase of new aircraft have created an aging aircraft fleet and placed even greater demands on efficient and safe repair methods. The use of bonded composite doublers offers the airframe manufacturers and aircraft maintenance facilities a cost effective method to safety extend the lives of their aircraft. Instead of riveting multiple steel or aluminum plates to facilitate an aircraft repair, it is now possible to bond a single Boron-Epoxy composite doubler to the damaged structure. The FAA's Airworthiness Assurance Center at Sandia National Labs (AANC) is conducting a program with Boeing and Federal Express to validate and introduce composite doubler repair technology to the US commercial aircraft industry. This project focuses on repair of DC-10 structure and builds on the foundation of the successful L-1011 door corner repair that was completed by the AANC, Lockheed-Martin, and Delta Air Lines. The L-1011 composite doubler repair was installed in 1997 and has not developed any flaws in over three years of service, As a follow-on effort, this DC-1O repair program investigated design, analysis, performance (durability, flaw containment, reliability), installation, and nondestructive inspection issues. Current activities are demonstrating regular use of composite doubler repairs on commercial aircraft. The primary goal of this program is to move the technology into niche applications and to streamline the design-to-installation process. Using the data accumulated to date, the team has designed, analyzed, and developed inspection techniques for an array of composite doubler repairs with high-use fuselage skin applications. The general DC-10 repair areas which provide a high payoff to FedEx and which minimize design and installation complexities have been identified as follows: (1) gouges, dents, lightning strike, and impact skin damage, and (2) corrosion grind outs in surface skin. This paper presents the engineering activities that have been completed in order to make this technology available for widespread commercial aircraft use.
The National Photovoltaic (PV) Program is sponsored by the US Department of Energy and includes a PV Manufacturing Research and Development (R and D) project conducted with industry. This project includes advancements in PV components to improve reliability, reduce costs, and develop integrated PV systems. Participants submit prototypes, pre-production hardware products, and examples of the resulting final products for a range of tests conducted at several national laboratories, independent testing laboratories, and recognized listing agencies. The purpose of this testing is to use the results to assist industry in determining a product's performance and reliability, and to identify areas for potential improvement. This paper briefly describes the PV Manufacturing R and D project, participants in the area of PV systems, balance of systems, and components, and several examples of the different types of product and performance testing used to support and confirm product performance.
Safety analysis of complex systems depends on decomposing the systems into manageable subsystems, from which analysis can be rolled back up to the system level. The authors have found that there is no single best way to decompose; in fact hybrid combinations of decompositions are generally necessary to achieve optimum results. They are currently using two backbone coordinated decompositions--functional and risk, supplemented by other types, such as organizational. An objective is to derive metrics that can be used to efficiently and accurately aggregate information through analysis, to contribute toward assessing system safety, and to contribute information necessary for defensible decisions.
A new method to generate chemical reaction network is proposed. The particularity of the method is that network generation and mechanism reduction are performed simultaneously using sampling techniques. Our method is tested for hydrocarbon thermal cracking. Results and theoretical arguments demonstrate that our method scales in polynomial time while other deterministic network generator scale in exponential time. This finding offers the possibility to investigate complex reacting systems such as those studied in petroleum refining and combustion.
This paper describes the evolution of the process for assessing the hazards of a geologic disposal system for radioactive waste and, similarly, nuclear power reactors, and the relationship of this process with other assessments of risk, particularly assessments of hazards from manufactured carcinogenic chemicals during use and disposal. This perspective reviews the common history of scientific concepts for risk assessment developed to the 1950s. Computational tools and techniques developed in the late 1950s and early 1960s to analyze the reliability of nuclear weapon delivery systems were adopted in the early 1970s for probabilistic risk assessment of nuclear power reactors, a technology for which behavior was unknown. In turn, these analyses became an important foundation for performance assessment of nuclear waste disposal in the late 1970s. The evaluation of risk to human health and the environment from chemical hazards is built upon methods for assessing the dose response of radionuclides in the 1950s. Despite a shared background, however, societal events, often in the form of legislation, have affected the development path for risk assessment for human health, producing dissimilarities between these risk assessments and those for nuclear facilities. An important difference is the regulator's interest in accounting for uncertainty and the tools used to evaluate it.
The miscibility of polypropylene (PP) melts in which the chains differ only in stereochemical composition has been investigated by two different procedures. One approach used detailed local information from a Monte Carlo simulation of a single chain, and the other approach takes this information from a rotational isomeric state model devised decades ago, for another purpose. The first approach uses PRISM theory to deduce the intermolecular packing in the polymer blend, while the second approach uses a Monte Carlo simulation of a coarse-grained representation of independent chains, expressed on a high-coordination lattice. Both approaches find a positive energy change upon mixing isotactic PP (iPP) and syndiotactic polypropylene (sPP) chains in the melt. This conclusion is qualitatively consistent with observations published recently by Muelhaupt and coworkers. The size of the energy chain on mixing is smaller in the MC/PRISM approach than in the RIS/MC simulation, with the smaller energy change being in better agreement with the experiment. The RIS/MC simulation finds no demixing for iPP and atactic polypropylene (aPP) in the melt, consistent with several experimental observations in the literature. The demixing of the iPP/sPP blend may arise from attractive interactions in the sPP melt that are disrupted when the sPP chains are diluted with aPP or iPP chains.
The study of a homologous series of silsesquioxane monomers has uncovered striking discontinuities in gelation behavior. An investigation of the chemistry during the early stages of the polymerization has provided a molecular basis for these observations. Monomers containing from one to four carbon atoms exhibit a pronounced tendency to undergo inter or intramolecular cyclization. The cyclic intermediates have been characterized by {sup 29}Si NMR, chemical ionization mass spectrometry and isolation from the reaction solution. These carbosiloxanes are local thermodynamic sinks that produce kinetic bottlenecks in the production of high molecular weight silsesquioxanes. The formation of cyclics results in slowing down or in some cases completely shutting down gelation. An additional finding is that the cyclic structures are incorporated intact into the final xerogel. Since cyclization alters the structure of the building block that eventually makes up the xerogel network, it is expected that this will contribute importantly to the bulk properties of the xerogel as well.
The syntheses, crystal structures and some properties of {alpha}- and {beta}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4} are reported. These two polymorphs are the first organically-templated hydrogen phosphites. They are built up from vertex-sharing HPO{sub 3} pseudo pyramids and ZnO{sub 3}N tetrahedra, where the Zn-N bond represents a direct link between zinc and the neutral 2-cyanoguanidine template. {alpha}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4} is built up from infinite layers of vertex-sharing ZnO{sub 3}N and HPO{sub 3} groups forming 4-rings and 8-rings. {beta}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4} has strong one-dimensional character, with the polyhedral building units forming 4-ring ladders. Similarities and differences to related zinc phosphates are discussed. Crystal data: {alpha}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4}, M{sub r} = 229.44, monoclinic, P2{sub 1}/c, a = 9.7718 (5) {angstrom}, b = 8.2503 (4) {angstrom}, c = 9.2491 (5) {angstrom}, {beta} = 104.146 (1){sup 0}, V = 723.1 (1) {angstrom}{sup 3}, R(F) = 2.33%, wR(F) = 2.52%. {beta}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4}, M{sub r} = 229.44, monoclinic, C2/c, a = 14.5092 (9) {angstrom}, b = 10.5464 (6) {angstrom}, c = 10.3342 (6) {angstrom}, {beta} = 114.290 (1){sup 0}, V = 1441.4 (3) {angstrom}{sup 3}, R(F) = 3.01%, wR(F) = 3.40%.
The structure of Na{sub 16}Nb{sub 12.8}Ti{sub 3.2}O{sub 44.8}(OH){sub 3.2} {center_dot} 8H{sub 2}O, a member of a new family of Sandia Octahedral Molecular Sieves (SOMS) having a Nb/Na/M{sup IV} (M= Ti, Zr) oxide framework and exchangeable Na and water in open channels, was determined from Synchrotron X-ray data. The SOMS phases are isostructural with variable M{sup IV}:Nb(1:50--1:4) ratios. The SOMS are extremely selective for sorption of divalent cations, particularly Sr{sup 2+}. The ion-exchanged SOMS undergo direct thermal conversion to a perovskite-type phase, indicating this is a promising new method for removal and sequestration of radioactive Sr-90 from mixed nuclear wastes.