Publications

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In gas chromatography, a chemical sample separates into its constituent components as it travels along a long thin column. As the component chemicals exit the column they are detected and identified, allowing the chemical makeup of the sample to be determined. For correct identification of the component chemicals, the distribution of the concentration of each chemical along the length of the column must be nearly symmetric. The prediction and control of asymmetries in gas chromatography has been an active research area since the advent of the technique. In this paper, we develop from first principles a general model for isothermal linear chromatography. We use this model to develop closed-form expressions for terms related to the first, second, and third moments of the distribution of the concentration, which determines the velocity, diffusion rate, and asymmetry of the distribution. We show that for all practical experimental situations, only fronting peaks are predicted by this model, suggesting that a nonlinear chromatography model is required to predict tailing peaks. For situations where asymmetries arise, we analyze the rate at which the concentration distribution returns to a normal distribution. Numerical examples are also provided.

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The propagation of shock waves through target materials is strongly influenced by the presence of small-scale structure, fractures, physical and chemical heterogeneities. Reverberations behind the shock from the presence of physical heterogeneity have been proposed as a mechanism for transient weakening of target materials as are localized shock effects seen in some meteorites. Pre-existing fractures can also affect melt generation. Recent mesoscale studies in computational hydrodynamics have attempted to bridge the gap in numerical modeling between the microscale and the continuum,. Methods are being devised using shock physics hydrocodes such as CTH and Monte-Carlo-type methods to investigate the shock properties of heterogeneous materials and to compare the results with experiments. Recent numerical experiments at the mesoscale using these statistical methods suggest that heterogeneity at the micro-scale plays a substantial and statistically quantifiable role in the effective shear and fracture strength of rocks. This paper will describe the methodology we are using to determine the strength of heterogeneous geologic and planetary materials.

Wild strains of Bacillus subtilis are capable of forming architecturally complex communities of cells known as biofilms. Critical to biofilm formation is the eps operon, which is believed to be responsible for the biosynthesis of an exopolysaccharide that binds chains of cells together in bundles. We report that transcription of eps is under the negative regulation of SinR, a repressor that was found to bind to multiple sites in the regulatory region of the operon. Mutations in sinR bypassed the requirement in biofilm formation of two genes of unknown function, ylbF and ymcA, and sinI, which is known to encode an antagonist of SinR. We propose that these genes are members of a pathway that is responsible for counteracting SinR-mediated repression. We further propose that SinR is a master regulator that governs the transition between a planktonic state in which the bacteria swim as single cells in liquid or swarm in small groups over surfaces, and a sessile state in which the bacteria adhere to each other to form bundled chains and assemble into multicellular communities.

Detailed studies of the properties of ceramic CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO) have clarified the physics of this interesting material and revealed several features not reported before. The dielectric relaxational properties of CCTO are explained in terms of a capacitive-layer model, as for an inhomogeneous semiconductor, consisting of semiconducting grains and insulating grain boundaries as also concluded by others. The kinetics of the main [low-temperature (T)] relaxation reveal that two different thermally activated processes in CCTO grains control the dynamics. A likely candidate defect responsible for the two processes is the oxygen vacancy which is a double donor. A higher-T relaxation is determined by grain boundary conduction. Both Nb and Fe doping lowered both the apparent dielectric constant {var_epsilon}{prime} and the dielectric loss, but increased Fe doping led to more dramatic effects. At 3 at.% Fe doping, the anomalous {var_epsilon}{prime}(T) response was removed, making the CCTO an intrinsic, very-low-loss dielectric. The intrinsic {var_epsilon}{prime}({approx}75) and its T dependence are measured and shown to be largely determined by a low-lying soft TO phonon. At low T, cubic CCTO transforms into an antiferromagnetic phase at T{sub N} = 25 K. T{sub N} is essentially independent of Nb doping (up to 4 at.%) and of hydrostatic pressure (up to {approx}7 kbar), but decreases significantly with Fe doping. Analysis of the high-T dependence of the magnetic susceptibility provided insight into the role of Fe as a dopant. Finally, an {var_epsilon}{prime}(T) anomaly associated with the onset of antiferromagnetic order has been discovered, providing evidence for coupling between the polarization and sublattice magnetization. The possible origin of this coupling is discussed.

The influences of hydrostatic pressure and biasing electric field on the dielectric properties and phase behavior of a single crystal of the perovskite compound Pb(Sc{sub 0.5}Nb{sub 0.5})O{sub 3}, (PSN) have been investigated. On cooling from high temperatures, the crystal first enters a relaxor (R) state and then spontaneously transforms to a ferroelectric (FE) phase at a temperature, T{sub c}, substantially below the peak temperature, T{sub m}, in the dielectric susceptibility. Based on earlier work on ceramic samples, this behavior suggests substantial chemical (Sc and Nb) disorder at the B sites. Pressure enhances the R state with strong indications that the FE phase should vanish at a pressure somewhat higher than the highest pressure reached in the experiments, making the R state the ground state of the crystal at reduced volume. A significant feature of the temperature (T)-pressure (P) phase diagram is the finding that the T{sub c}(P) phase line should terminate at a pressure between 10 and 15 kbar in a manner akin to a critical point; however, in the case of PSN this feature represents a FE-to-R crossover. Such behavior suggests that a path can be defined that takes the crystal from the FE phase to the R state without crossing a phase boundary. A biasing electric field favors the FE phase over the R state, and the results indicate that the R state vanishes at 5 kV/cm. The magnitudes of both the high T Curie-Weiss constant, C, and the change in entropy (or latent heat) at T{sub c} are found to be comparable to those of simple displacive perovskite oxides such as BaTiO{sub 3} and PbTiO{sub 3}.

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Shock properties of polymeric materials have been investigated at low stresses for use as windows for velocity interferometry, binder phases for polymer-bonded explosives, and as adhesives. The shock Hugoniot for many other polymeric materials may also exist. There are distinct advantages in using a low-impedance polymer for impactors on shock experiments, however the loading structure from reshock or release has not been determined at these high stresses. In this study polymethyl-methacrylate (PMMA) is shocked to approximately 45 GPa and recompressed up to 130 GPa as well as unloaded from the shocked state. Reloading and unloading wave speeds have been determined from this initial stress level of approximately 45 GPa. The results from these tests not only characterize PMMA at these stress states, but will be valuable when PMMA is used as a standard material to study strength and phase transformation behavior in other materials.

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This work describes the design, computational prototyping, fabrication, and characterization of a microfabricated thermal conductivity detector ({mu}TCD) to analyze the effluent from a micro-gas chromatograph column ({mu}GC) and to complement the detection efficacy of a surface acoustic wave detector in the micro-ChemLab{trademark} system. To maximize the detection sensitivity, we designed a four-filament Wheatstone bridge circuit where the resistors are suspended by a thin silicon nitride membrane in pyramidal or trapezoidal shaped flow cells. The geometry optimization was carried out by simulation of the heat transfer in the devices, utilizing a boundary element algorithm. Within microfabrication constraints, we determined and fabricated nine sensitivity-optimized geometries of the {mu}TCD. The nine optimal geometries were tested with two different flow patterns. We demonstrated that the perpendicular flow, where the gas directly impinged upon the membrane, yielded a sensitivity that is three times greater than the parallel flow, where the gas passed over the membrane. The functionality of the {mu}TCD was validated with the theoretical prediction and showed a consistent linear response to effluent concentrations, with a detection sensitivity of 1 ppm, utilizing less than 1 W of power.

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Internet Protocol (IP) address management is an increasingly growing concern at Sandia National Laboratories (SNL) and the networking community as a whole. The current state of the available IP addresses indicates that they are nearly exhausted. Currently SNL doesn't have the justification to obtain more IP address space from Internet Assigned Numbers Authority (IANA). There must exist a local entity to manage and allocate IP assignments efficiently. Ongoing efforts at Sandia have been in the form of a multifunctional database application notably known as Network Information System (NWIS). NWIS is a database responsible for a multitude of network administrative services including IP address management. This study will explore the feasibility of augmenting NWIS's IP management capabilities utilizing open source tools. Modifications of existing capabilities to better allocate available IP address space are studied.

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The approximate solution of optimization and control problems for systems governed by linear, elliptic partial differential equations is considered. Such problems are most often solved using methods based on the application of the Lagrange multiplier rule followed by discretization through, e.g., a Galerkin finite element method. As an alternative, we show how least-squares finite element methods can be used for this purpose. Penalty-based formulations, another approach widely used in other settings, have not enjoyed the same level of popularity in the partial differential equation case perhaps because naively defined penalty-based methods can have practical deficiencies. We use methodologies associated with modern least-squares finite element methods to develop and analyze practical penalty methods for the approximate solution of optimization problems for systems governed by linear, elliptic partial differential equations. We develop an abstract theory for such problems; along the way, we introduce several methods based on least-squares notions, and compare and constrast their properties.

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