By combining thermodynamic database searches with density functional theory and lattice phonon dynamics, a screening methodology was developed to identify promising solid sorbent candidates for CO{sub 2} capture. This methodology has been used to screen hundreds of solid compounds and some of the promising candidates to date have been reported in literature. This screening methodology is particularly relevant for the case of materials for which experimental thermodynamic data is not available. Such areas of interest are represented by the case of solid mixtures and doped materials, where thermodynamic data are generally not available but for which the crystallographic structure is known or can be easily determined.

The activity reported in this presentation is to provide the mechanical and physical property information needed to allow rational design, development and/or choice of alloys, manufacturing approaches, and environmental exposure and component life models to enable oxy-fuel combustion boilers to operate at Ultra-Supercritical (up to 650{degrees}C & between 22-30 MPa) and/or Advanced Ultra-Supercritical conditions (760{degrees}C & 35 MPa).

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The Cementitious Barriers Partnership (CBP) Project is a multi-disciplinary, multi-institutional collaboration supported by the U.S. Department of Energy (US DOE) Office of Tank Waste and Nuclear Materials Management. The CBP program has developed a set of integrated tools (based on state-of-the-art models and leaching test methods) that help improve understanding and predictions of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. Tools selected for and developed under this program have been used to evaluate and predict the behavior of cementitious barriers used in near-surface engineered waste disposal systems for periods of performance up to 100 years and longer for operating facilities and longer than 1000 years for waste disposal. The CBP Software Toolbox has produced tangible benefits to the DOE Performance Assessment (PA) community. A review of prior DOE PAs has provided a list of potential opportunities for improving cementitious barrier performance predictions through the use of the CBP software tools. These opportunities include: 1) impact of atmospheric exposure to concrete and grout before closure, such as accelerated slag and Tc-99 oxidation, 2) prediction of changes in Kd/mobility as a function of time that result from changing pH and redox conditions, 3) concrete degradation …

Partial molar properties are the changes occurring when the fraction of one component is varied while the fractions of all other component mole fractions change proportionally. They have many practical and theoretical applications in chemical thermodynamics. Partial molar properties of chemical mixtures are difficult to measure because the component mole fractions must sum to one, so a change in fraction of one component must be offset with a change in one or more other components. Given that more than one component fraction is changing at a time, it is difficult to assign a change in measured response to a change in a single component. In this study, the Component Slope Linear Model (CSLM), a model previously published in the statistics literature, is shown to have coefficients that correspond to the intensive partial molar properties. If a measured property is plotted against the mole fraction of a component while keeping the proportions of all other components constant, the slope at any given point on a graph of this curve is the partial molar property for that constituent. Actually plotting this graph has been used to determine partial molar properties for many years. The CSLM directly includes this slope in a model …

Partial molar properties are the changes occurring when the fraction of one component is varied while the fractions of all other component mole fractions change proportionally. They have many practical and theoretical applications in chemical thermodynamics. Partial molar properties of chemical mixtures are difficult to measure because the component mole fractions must sum to one, so a change in fraction of one component must be offset with a change in one or more other components. Given that more than one component fraction is changing at a time, it is difficult to assign a change in measured response to a change in a single component. In this study, the Component Slope Linear Model (CSLM), a model previously published in the statistics literature, is shown to have coefficients that correspond to the intensive partial molar properties. If a measured property is plotted against the mole fraction of a component while keeping the proportions of all other components constant, the slope at any given point on a graph of this curve is the partial molar property for that constituent. Actually plotting this graph has been used to determine partial molar properties for many years. The CSLM directly includes this slope in a model …

At the Hanford Tank Farms, recent changes in retrieval technology require cutting new risers in several single-shell tanks. The Hanford Tank Farm Operator is using water jet technology with abrasive silicate minerals such as garnet or olivine to cut through the concrete and rebar dome. The abrasiveness of these minerals, which become part of the high-level waste stream, may enhance the erosion of waste processing equipment. However, garnet and olivine are not thermodynamically stable in Hanford waste, slowly degrading over time. How likely these materials are to dissolve completely in the waste before the waste is processed in the Waste Treatment and Immobilization Plant can be evaluated using theoretical analysis for olivine and collected direct experimental evidence for garnet. Based on an extensive literature study, a large number of primary silicates decompose into sodalite and cancrinite when exposed to Hanford waste. Given sufficient time, the sodalite also degrades into cancrinite. Even though cancrinite has not been directly added to any Hanford tanks during process times, it is the most common silicate observed in current Hanford waste. By analogy, olivine and garnet are expected to ultimately also decompose into cancrinite. Garnet used in a concrete cutting demonstration was immersed in a …

Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.

CH2M Hill Plateau Remediation Company (CHPRC) designed, constructed, commissioned, and began operation of the largest groundwater pump and treatment facility in the U.S. Department of Energy’s (DOE) nationwide complex. This one-of-a-kind groundwater pump and treatment facility, located at the Hanford Nuclear Reservation Site (Hanford Site) in Washington State, was built to an accelerated schedule with American Recovery and Reinvestment Act (ARRA) funds. There were many contractual, technical, configuration management, quality, safety, and Leadership in Energy and Environmental Design (LEED) challenges associated with the design, procurement, construction, and commissioning of this $95 million, 52,000 ft groundwater pump and treatment facility to meet DOE’s mission objective of treating contaminated groundwater at the Hanford Site with a new facility by June 28, 2012. The project team’s successful integration of the project’s core values and green energy technology throughout design, procurement, construction, and start-up of this complex, first-of-its-kind Bio Process facility resulted in successful achievement of DOE’s mission objective, as well as attainment of LEED GOLD certification, which makes this Bio Process facility the first non-administrative building in the DOE Office of Environmental Management complex to earn such an award.

Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.

The purpose of this paper is to evaluate the prospects of using bulk waste characteristics to determine the most appropriate heel retrieval technology. If the properties of hard to remove heels can be determined before bulk retrieval, then a heel retrieval technology can be selected before bulk retrieval is complete. This would save substantially on sampling costs and would allow the deployment of the heel retrieval technology immediately after bulk retrieval. The latter would also accelerate the heel removal schedule. A number of C-farm retrievals have been fully or partially completed at the time of this writing. Thus, there is already substantial information on the success of different technologies and the composition of the heels. There is also substantial information on the waste types in each tank based on historical records. Therefore, this study will correlate the performance of technologies used so far and compare them to the known waste types in the tanks. This will be used to estimate the performance of future C Farm heel retrievals. An initial decision tree is developed and employed on tanks C-101, C-102, and C 111. An assumption of this study is that no additional characterization information would be available, before or after …

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Paper describes results of quantitative structure-activity relationship studies conducted on 17β-estradiol and related polycyclic phenols to determine their ability to inhibit lipid peroxidation.

This report talks about Application of the Balanced Hybrid Mode in Overmoded Corrugated Waveguides to Short Wavelength Dynamic Undulators

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