Publications

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Non-equilibrium sorption of contaminants in ground water systems is examined from the perspective of sorption rate estimation. A previously developed Markov transition probability model for solute transport is used in conjunction with a new conditional probability-based model of the sorption and desorption rates based on breakthrough curve data. Two models for prediction of spatially varying sorption and desorption rates along a one-dimensional streamline are developed. These models are a Markov model that utilizes conditional probabilities to determine the rates and an ensemble Kalman filter (EnKF) applied to the conditional probability method. Both approaches rely on a previously developed Markov-model of mass transfer, and both models assimilate the observed concentration data into the rate estimation at each observation time. Initial values of the rates are perturbed from the true values to form ensembles of rates and the ability of both estimation approaches to recover the true rates is examined over three different sets of perturbations. The models accurately estimate the rates when the mean of the perturbations are zero, the unbiased case. For the cases containing some bias, addition of the ensemble Kalman filter is shown to improve accuracy of the rate estimation by as much as an order of magnitude.

Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason for this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system.

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Discrete models of large, complex systems like national infrastructures and complex logistics frameworks naturally incorporate many modeling uncertainties. Consequently, there is a clear need for optimization techniques that can robustly account for risks associated with modeling uncertainties. This report summarizes the progress of the Late-Start LDRD 'Robust Analysis of Largescale Combinatorial Applications'. This project developed new heuristics for solving robust optimization models, and developed new robust optimization models for describing uncertainty scenarios.

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The performance and the reliability of many devices are controlled by interfaces between thin films. In this study we investigated the use of patterned, nanoscale interfacial roughness as a way to increase the apparent interfacial toughness of brittle, thin-film material systems. The experimental portion of the study measured the interfacial toughness of a number of interfaces with nanoscale roughness. This included a silicon interface with a rectangular-toothed pattern of 60-nm wide by 90-nm deep channels fabricated using nanoimprint lithography techniques. Detailed finite element simulations were used to investigate the nature of interfacial crack growth when the interface is patterned. These simulations examined how geometric and material parameter choices affect the apparent toughness. Atomistic simulations were also performed with the aim of identifying possible modifications to the interfacial separation models currently used in nanoscale, finite element fracture analyses. The fundamental nature of atomistic traction separation for mixed mode loadings was investigated.

Remotely-fielded unattended sensor networks generally must operate at very low power--in the milliwatt or microwatt range--and thus have extremely limited communications bandwidth. Such sensors might be asleep most of the time to conserve power, waking only occasionally to transmit a few bits. RFID tags for tracking or material control have similarly tight bandwidth constraints, and emerging nanotechnology devices will be even more limited. Since transmitted data is subject to spoofing, and since sensors might be located in uncontrolled environments vulnerable to physical tampering, the high-consequence data generated by such systems must be protected by cryptographically sound authentication mechanisms; but such mechanisms are often lacking in current sensor networks. One reason for this undesirable situation is that standard authentication methods become impractical or impossible when bandwidth is severely constrained; if messages are small, a standard digital signature or HMAC will be many times larger than the message itself, yet it might be possible to spare only a few extra bits per message for security. Furthermore, the authentication tags themselves are only one part of cryptographic overhead, as key management functions (distributing, changing, and revoking keys) consume still more bandwidth. To address this problem, we have developed algorithms that provide secure authentication while adding very little communication overhead. Such techniques will make it possible to add strong cryptographic guarantees of data integrity to a much wider range of systems.

DBTools is comprised of a suite of applications for manipulating data in a database. While loading data into a database is a relatively simple operation, loading data intelligently is deceptively difficult. Loading data intelligently means: not duplicating information already in the database, associating new information with related information already in the database, and maintaining a mapping of identification numbers in the input data to existing or new identification numbers in the database to prevent conflicts between the input data and the existing data. Most DBTools applications utilize DBUtilLib--a Java library with functionality supporting database, flatfile, and XML data formats. DBUtilLib is written in a completely generic manner. No schema specific information is embedded within the code; all such information comes from external sources. This approach makes the DBTools applications immune to most schema changes such as addition/deletion of columns from a table or changes to the size of a particular data element.

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