Determination of low-molecular-weight organic sulfonates (e.g. taurine and cysteic acid) in aqueous solutions is important in many applications of biological, environmental and pharmaceutical sciences. These compounds are difficult to be determined by commonly used reversed-phase liquid chromatographic separation combined with UV-Visible detection because of their high solubility and the lack chromophoric moieties. Here the authors report a method combining ion-pair liquid chromatography and electrospray ionization tandem mass spectrometry (IPLC/ESI-MS/MS)for determining sulfonates. The ability of low-molecular-weight sulfonates to form ion-pairs with quaternary ammonium cations in aqueous solutions allowed LC separation with a C{sub 18} column. Detection of the sulfonates was accomplished with ESI-MS that lends a universal mode of mass detection for polar, water soluble compounds. An in-source collision induced dissociation (CID) was applied to eliminate the adduct peaks in mass spectra. Characteristic marker ions showed in the second stage mass spectra lent a method for identifying sulfonates.

Failure mechanisms under tensile loading of unidirectional fiber composites comprising of Weibull fibers embedded in a matrix are studied using Monte-Carlo simulations. Two fundamental mechanisms of failure are recognized--stress concentration driven failure and strength driven failure. It is shown that the cumulative distribution function for composite strength predicted by the stressconcentration-driven failure and strength-driven failure form apparent upper and lower bounds respectively and also that failure mechanism switches from one to the other as fiber strength variability changes.

Investigations into several areas of research have been undertaken to address the performance limitations of the toroid analyzer. The Simion 3D6 (2) ion optics simulation program was used to determine whether the potential well minimum of the toroid trapping field is in the physical center of the trap electrode structure. The results (Figures 1) indicate that the minimum of the potential well is shifted towards the inner ring electrode by an amount approximately equal to 10% of the r0 dimension. A simulation of the standard 3D ion trap under similar conditions was performed as a control. In this case, the ions settle to the minimum of the potential well at a point that is coincident with the physical center (both radial and axial) of the trapping electrodes. It is proposed that by using simulation programs, a set of new analyzer electrodes can be fashioned that will correct for the non- linear fields introduced by curving the substantially quadrupolar field about the toroid axis in order to provide a trapping field similar to the 3D ion trap cross- section. A new toroid electrode geometry has been devised to allow the use of channel- tron style detectors in place of the more …

The thermal conductivity and structural properties of polycrystalline and single crystal semiconductor type-1 germanium clathrates are reported. Germanium clathrates exhibit thermal conductivities that are typical of amorphous materials. This behavior occurs in spite of their well-defined crystalline structure. The authors employ temperature dependent neutron diffraction data in investigating the displacements of the caged strontium atoms in Sr{sub 8}Ga{sub 16}Ge{sub 30} and their interaction with the polyhedral cages that entrap them. Their aim is to investigate the correlation between the structural properties and the low, glass-like thermal conductivity observed in this compound.

Leak-path factors (LPFs) were calculated for the Nuclear Materials Storage Facility (NMSF) located in the Plutonium Facility, Building 41 at the Los Alamos National Laboratory Technical Area 55. In the unlikely event of an accidental fire powerful enough to fail a container holding actinides, the subsequent release of oxides, modeled as PuO{sub 2} aerosols, from the facility and into the surrounding environment was predicted. A 1-h nondestructive assay (NDA) laboratory fire accident was simulated with the MELCOR severe accident analysis code. Fire-driven air movement along with wind-driven air infiltration transported a portion of these actinides from the building. This fraction is referred to as the leak-path factor. The potential effect of smoke aerosol on the transport of the actinides was investigated to verify the validity of neglecting the smoke as conservative. The input model for the NMSF consisted of a system of control volumes, flow pathways, and surfaces sufficient to model the thermal-hydraulic conditions within the facility and the aerosol transport data necessary to simulate the transport of PuO{sub 2} particles. The thermal-hydraulic, heat-transfer, and aerosol-transport models are solved simultaneously with data being exchanged between models. A MELCOR input model was designed such that it would reproduce the salient features …

The formation of adducts among analyte species is a well known phenomenon in electrospray ionization mass spectrometry (ESI-MS). The presence of salts usually promotes the formation of adducts by electrostatic and van de waalse bonds among various ions present in solution. In this study, the authors describe a simple mathematical model to explain the patterns for mass distribution and peak intensity for adducts formed by magnesium chloride and various fatty acid anions.

Propagation of a fire that originates in a single glovebox to other locations in the Plutonium Facility at Los Alamos National Laboratory is conceivable only if transport of hot combustion gases to other locations causes ignition of combustible materials elsewhere in the system (i.e., flashover). This paper describes a model developed, using the MELCOR computer code, to calculate the generation and transport of combustion gas mass and energy during postulated glovebox fire accident scenarios. The accident scenarios involved a wide spectrum of glovebox operating and potential fire conditions to determine whether flashover conditions could occur at locations outside the burning glovebox: o A variety of combustible material characteristics was considered (e.g., type, quantity, and combustion properties of combustible material). o A spectrum of safety system operating conditions was considered (e.g., glovebox ventilation system operating normally vs an inoperative exhaust fan; drop-box fir e damper closure vs failure to close). o A range of analytical modeling assumptions was considered (e.g., the extent to which heat transfer between hot combustion gases and the glovebox walls is represented in the model). Example results of these calculations are presented to illustrate the benefits obtained and lessons learned by using a computational tool like MELCOR …

Polymer Filtration (PF) is an innovative, selective metal removal technology. Chelating, water-soluble polymers are used to selectively bind the desired metal ions and ultrafiltration is used to concentrate the polymer-metal complex producing a permeate with low levels of the targeted metal ion. When applied to the treatment of industrial metal-bearing aqueous process streams, the permeate water can often be reused within the process and the metal ions reclaimed. This technology is applicable to many types of industrial aqueous streams with widely varying chemistries. Application of PF to aqueous streams from nuclear materials processing and electroplating operations will be described.

The objectives of this work were to evaluate the consequences of a postulated accident to onsite security personnel stationed near the facility during operations of the Godiva IV critical assembly and to identify controls needed to protect these personnel in case of an extreme criticality excursion equivalent to the design-basis accident (DBA). This paper presents the methodology and results of the source-term calculations, building ventilation rates, air concentrations, and consequence calculations that were performed using a multidisciplinary approach with several phenomenology models. Identification of controls needed to mitigate the consequences to near-field receptors is discussed.