Publications

Abstract not provided.

Abstract not provided.

Poly(ethylene oxide) (PEO) is the quintessential biocompatible polymer. Due to its ability to form hydrogen bonds, it is soluble in water, and yet is uncharged and relatively inert. It is being investigated for use in a wide range of biomedical and biotechnical applications, including the prevention of protein adhesion (biofouling), controlled drug delivery, and tissue scaffolds. PEO has also been proposed for use in novel polymer hydrogel nanocomposites with superior mechanical properties. However, the phase behavior of PEO in water is highly anomalous and is not addressed by current theories of polymer solutions. The effective interactions between PEO and water are very concentration dependent, unlike other polymer/solvent systems, due to water-water and water-PEO hydrogen bonds. An understanding of this anomalous behavior requires a careful examination of PEO liquids and solutions on the molecular level. We performed massively parallel molecular dynamics simulations and self-consistent Polymer Reference Interaction Site Model (PRISM) calculations on PEO liquids. We also initiated MD studies on PEO/water solutions with and without an applied electric field. This work is summarized in three parts devoted to: (1) A comparison of MD simulations, theory and experiment on PEO liquids; (2) The implementation of water potentials into the LAMMPS MD code; and (3) A theoretical analysis of the effect of an applied electric field on the phase diagram of polymer solutions.

Abstract not provided.

Abstract not provided.

Abstract not provided.

A vegetation study was conducted in Technical Area 3 at Sandia National Laboratories, Albuquerque, New Mexico in 2003 to assist in the design and optimization of vegetative soil covers for hazardous, radioactive, and mixed waste landfills at Sandia National Laboratories/New Mexico and Kirtland Air Force Base. The objective of the study was to obtain site-specific, vegetative input parameters for the one-dimensional code UNSAT-H and to identify suitable, diverse native plant species for use on vegetative soil covers that will persist indefinitely as a climax ecological community with little or no maintenance. The identification and selection of appropriate native plant species is critical to the proper design and long-term performance of vegetative soil covers. Major emphasis was placed on the acquisition of representative, site-specific vegetation data. Vegetative input parameters measured in the field during this study include root depth, root length density, and percent bare area. Site-specific leaf area index was not obtained in the area because there was no suitable platform to measure leaf area during the 2003 growing season due to severe drought that has persisted in New Mexico since 1999. Regional LAI data was obtained from two unique desert biomes in New Mexico, Sevilletta Wildlife Refuge and Jornada Research Station.

A decomposition chemistry and heat transfer model to predict the response of removable epoxy foam (REF) exposed to fire-like heat fluxes is described. The epoxy foam was created using a perfluorohexane blowing agent with a surfactant. The model includes desorption of the blowing agent and surfactant, thermal degradation of the epoxy polymer, polymer fragment transport, and vapor-liquid equilibrium. An effective thermal conductivity model describes changes in thermal conductivity with reaction extent. Pressurization is modeled assuming: (1) no strain in the condensed-phase, (2) no resistance to gas-phase transport, (3) spatially uniform stress fields, and (4) no mass loss from the system due to venting. The model has been used to predict mass loss, pressure rise, and decomposition front locations for various small-scale and large-scale experiments performed by others. The framework of the model is suitable for polymeric foams with absorbed gases.

Abstract not provided.

In the search for ''good'' parallel programming environments for Sandia's current and future parallel architectures, they revisit a long-standing open question. Can the PRAM parallel algorithms designed by theoretical computer scientists over the last two decades be implemented efficiently? This open question has co-existed with ongoing efforts in the HPC community to develop practical parallel programming models that can simultaneously provide ease of use, expressiveness, performance, and scalability. Unfortunately, no single model has met all these competing requirements. Here they propose a parallel programming environment, PRAM C, to bridge the gap between theory and practice. This is an attempt to provide an affirmative answer to the PRAM question, and to satisfy these competing practical requirements. This environment consists of a new thin runtime layer and an ANSI C extension. The C extension has two control constructs and one additional data type concept, ''shared''. This C extension should enable easy translation from PRAM algorithms to real parallel programs, much like the translation from sequential algorithms to C programs. The thin runtime layer bundles fine-grained communication requests into coarse-grained communication to be served by message-passing. Although the PRAM represents SIMD-style fine-grained parallelism, a stand-alone PRAM C environment can support both fine-grained and coarse-grained parallel programming in either a MIMD or SPMD style, interoperate with existing MPI libraries, and use existing hardware. The PRAM C model can also be integrated easily with existing models. Unlike related efforts proposing innovative hardware with the goal to realize the PRAM, ours can be a pure software solution with the purpose to provide a practical programming environment for existing parallel machines; it also has the potential to perform well on future parallel architectures.

Abstract not provided.

A laser hazard analysis and safety assessment was performed for the LASIRISTM Model MAG-501L-670M-1000-45o-K diode laser associated with the High Resolution Pulse Scanner based on the ANSI Standard Z136.1-2000, American National Standard for the Safe Use of Lasers and the ANSI Standard Z136.6-2000, American National Standard for the Safe Use of Lasers Outdoors. The laser was evaluated for both indoor and outdoor use.

A particular engineering aspect of distributed sensor networks that has not received adequate attention is the system level hardware architecture of the individual nodes of the network. A novel hardware architecture based on an idea of task specific modular computing is proposed to provide for both the high flexibility and low power consumption required for distributed sensing solutions. The power consumption of the architecture is mathematically analyzed against a traditional approach, and guidelines are developed for application scenarios that would benefit from using this new design. Furthermore a method of decentralized control for the modular system is developed and analyzed. Finally, a few policies for power minimization in the decentralized system are proposed and analyzed.

The effect of polymer-polymer and solvent-polymer interactions on the behavior of the interdiffusion of a solvent in to an entangled polymer matrix was studied. The state of the polymer was changed from melt to glassy by varying polymer-polymer interaction. From simulation of equilibrated solvent-polymer solution, it was found that the glassy system with Berthelot's rule applied for the cross term is immiscible except in the dilute limit. Increasing the solvent-polymer interaction enhanced the solubility of the system without changing the nature of the diffusion process.

Abstract not provided.

The high mobility of two dimensional electron system in the second Landau level was discussed. In the second level, the larger extent of the wave function as compared to the lowest LL and its additional zero allows for a much broader range of electron correlations to be favorable. An example of electron correlations encountered in the second LL is the even-denominator v=2+1/2 fractional quantum hall effect (FQHE) state. With a varying filling factor, it was observed that quantum liquids of different origins compete with several insulating phases leading to an irregular pattern in the transport parameters.

Abstract not provided.

The Design through Analysis Realization Team (DART) will provide analysts with a complete toolset that reduces the time to create, generate, analyze, and manage the data generated in a computational analysis. The toolset will be both easy to learn and easy to use. The DART Roadmap Vision provides for progressive improvements that will reduce the Design through Analysis (DTA) cycle time by 90-percent over a three-year period while improving both the quality and accountability of the analyses.

We present a two-step approach to modeling the transmembrane spanning helical bundles of integral membrane proteins using only sparse distance constraints, such as those derived from chemical cross-linking, dipolar EPR and FRET experiments. In Step 1, using an algorithm, we developed, the conformational space of membrane protein folds matching a set of distance constraints is explored to provide initial structures for local conformational searches. In Step 2, these structures refined against a custom penalty function that incorporates both measures derived from statistical analysis of solved membrane protein structures and distance constraints obtained from experiments. We begin by describing the statistical analysis of the solved membrane protein structures from which the theoretical portion of the penalty function was derived. We then describe the penalty function, and, using a set of six test cases, demonstrate that it is capable of distinguishing helical bundles that are close to the native bundle from those that are far from the native bundle. Finally, using a set of only 27 distance constraints extracted from the literature, we show that our method successfully recovers the structure of dark-adapted rhodopsin to within 3.2 Å of the crystal structure.

This report summarizes methods to incorporate information (or lack of information) about inter-variable dependence into risk assessments that use Dempster-Shafer theory or probability bounds analysis to address epistemic and aleatory uncertainty. The report reviews techniques for simulating correlated variates for a given correlation measure and dependence model, computation of bounds on distribution functions under a specified dependence model, formulation of parametric and empirical dependence models, and bounding approaches that can be used when information about the intervariable dependence is incomplete. The report also reviews several of the most pervasive and dangerous myths among risk analysts about dependence in probabilistic models.

A case study is reported to document the details of a validation process to assess the accuracy of a mathematical model to represent experiments involving thermal decomposition of polyurethane foam. The focus of the report is to work through a validation process. The process addresses the following activities. The intended application of mathematical model is discussed to better understand the pertinent parameter space. The parameter space of the validation experiments is mapped to the application parameter space. The mathematical models, computer code to solve the models and its (code) verification are presented. Experimental data from two activities are used to validate mathematical models. The first experiment assesses the chemistry model alone and the second experiment assesses the model of coupled chemistry, conduction, and enclosure radiation. The model results of both experimental activities are summarized and uncertainty of the model to represent each experimental activity is estimated. The comparison between the experiment data and model results is quantified with various metrics. After addressing these activities, an assessment of the process for the case study is given. Weaknesses in the process are discussed and lessons learned are summarized.

The sequential probability ratio test (SPRT) minimizes the expected number of observations to a decision and can solve problems in sequential pattern recognition. Some problems have dependencies between the observations, and Markov chains can model dependencies where the state occupancy probability is geometric. For a non-geometric process we show how to use the effective amount of independent information to modify the decision process, so that we can account for the remaining dependencies. Along with dependencies between observations, a successful system needs to handle the unknown class in unconstrained environments. For example, in an acoustic pattern recognition problem any sound source not belonging to the target set is in the unknown class. We show how to incorporate goodness of fit (GOF) classifiers into the Markov SPRT, and determine the worse case nontarget model. We also develop a multiclass Markov SPRT using the GOF concept.

Matching a set of 3D points to another set of 3D points is an important part of any 3D object recognition system. The Hausdorff distance is known for it robustness in the face of obscuration, clutter, and noise. We show how to approximate the 3D Hausdorff fraction with linear time complexity and quadratic space complexity. We empirically demonstrate that the approximation is very good when compared to actual Hausdorff distances.

Abstract not provided.

Abstract not provided.