Article on computational studies of the potential energy surface for O(¹D) + H₂S and the characterization of pathways involving H₂SO, HOSH, and H₂OS.

A conceptual model of shallow infiltration processes at Yucca Mountain, Nevada, was developed for use in hydrologic flow models to characterize net infiltration (the penetration of the wetting front below the zone influenced by evapotranspiration). The model categorizes the surface of the site into four infiltration zones. These zones were identified as ridgetops, sideslopes, terraces, and active channels on the basis of water-content changes with depth and time. The maximum depth of measured water-content change at a specific site is a function of surface storage capacity, the timing and magnitude of precipitation, evapotranspiration, and the degree of saturation of surficial materials overlying fractured bedrock. Measured water-content profiles for the four zones indicated that the potential for net infiltration is higher when evapotranspiration is low (i.e winter, cloudy periods), where surface concentration of water is likely to occur (i.e. depressions, channels), where surface storage capacity is low, and where fractured bedrock is close to the surface.

We report two aspects of a computational molecular dynamics study of large-scale problems on a distributed-memory MIMD parallel computer: (1) efficiency and scalability results on Intel Paragon parallel computers with up to 512 nodes and (2) a new method for dynamic load balancing.

Reaction-bonded silicon carbide ({alpha}-SiC) armor tiles were annealed at 2100{degree}C using microwave radiation at 2.45 GHz. Ultrasonic velocity measurements showed that the longitudinal and shear velocities, acoustic impedances, and acoustic moduli of the post-annealed tiles were statistically higher than for the unannealed tiles. However, the exposed surfaces of the annealed tiles experienced slight degradation, which was attributed to the high annealing temperatures.

Scaling laser systems to large sizes for power beaming and other applications can sometimes be simplified by combing a number of smaller lasers. However, to fully utilize this scaling, coherent beam combination is necessary. This requires measuring and controlling each beam`s pointing and phase relative to adjacent beams using an adaptive optical system. We have built a sub-scale brass-board to evaluate various methods for beam-combining. It includes a segmented adaptive optic and several different specialized wavefront sensors that are fabricated using diffractive optics methods. We have evaluated a number of different phasing algorithms, including hierarchical and matrix methods, and have demonstrated phasing of several elements. The system is currently extended to a large number of segments to evaluate various scaling methodologies.

Field investigations illustrate that it is not realistic to expect new high-tech equipment to function for a full life expectancy at high efficiency without significant operations and maintenance (O&M). A simple walk through inspection of most buildings reveals extensive equipment that is being operated on manual override, is incorrectly adjusted and operating inefficiently, or is simply inoperative. This point is illustrated with two examples at Robins Air Force Base, Georgia. The first describes development of a comprehensive, base-wide, steam trap maintenance program. The second describes a measured evaluation from a typical office building. The objective of both examples was to assess the importance of proper O&M. The proposed ``O&M First`` philosophy will result in more efficient building HVAC operation, provide improved services to the building occupants, and reduce energy consumption and unscheduled equipment repair/replacement. Implementation of a comprehensive O&M program will result in a 15--25% energy savings. The O&M foundation that is established will allow other energy conservation activities such is demand side management or energy management and control systems, to achieve and maintain their expected energy savings.

Special fixtures and test methods have been developed for testing small disk compact specimens (1.25 mm diam by 4.6 mm thick). Specimens of European type 316L austenitic stainless steel were irradiated to damage levels of about 3 dpa at nominal irradiation temperatures of either 90 or 250 C and tested over a temperature range from 20 to 250 C. Results show that irradiation to this dose level at these temperatures reduces the fracture toughness but the toughness remains quite high. The toughness decreases as the test temperature increases. Irradiation at 250 C is more damaging than at 90 C, causing larger decreases in the fracture toughness. The testing shows that it is possible to generate useful fracture toughness data with a small disk compact specimens.

A paper study for a highly efficient, environmentally benign, coal-fired electric power generation system, is presented. This system falls in the category of pressurized fluidized-bed combustion (PFBC) systems which has been dubbed super-clean super-efficient PFBC`s. The system presented starts with the second-generation PFBC concept and adds on advanced gas turbine, a solid oxide fuel cell, a supercritical steam cycle, a second low-temperature rankine cycle which pulls energy from the steam condenser, and inlet air cooling. The thermodynamic efficiency of the system is calculated to be 61.8 percent based on higher heating value (HHV).

This document contains papers presented at the 4th International Conference Exhibition: World Congress on Superconductivity held at the Marriott Orlando World Center, Orlando, Florida, June 27--July 1, 1994. This conference encompassed research, technology, applications, funding, political, and social aspects of superconductivity. Specifically, the areas of research, technology, and development covered during the conference included high-temperature materials, thin films, C-60 based superconductors, persistent magnetic fields and shielding, fabrication methodology, space applications, physical applications, performance characterization, device applications, weak link effects and flux motion, accelerator technology, superconductivity energy, storage, future research and development directions, medical applications, granular superconductors, wire fabrication technology, computer applications, technical and commercial challenges, and power and energy applications. The key objective of this conference was to provide a forum for the world community to share technological results of recent advances made in the field of superconductivity and to discuss translation of the research to technology which will benefit humanity. More than 150 presentations were made at this conference. Individual papers are indexed separately on the Energy Data Bases.

A characterization of net infiltration rates is needed for site-scale evaluation of groundwater flow at Yucca Mountain, Nevada. Shallow infiltration caused by precipitation may be a potential source of net infiltration. A 1-dimensional finite difference model of shallow infiltration with a moisture-dependant evapotranspiration function and a hypothetical root-zone was calibrated and verified using measured water content profiles, measured precipitation, and estimated potential evapotranspiration. Monthly water content profiles obtained from January 1990 through October 1993 were measured by geophysical logging of 3 boreholes located in the alluvium channel of Pagany Wash on Yucca Mountain. The profiles indicated seasonal wetting and drying of the alluvium in response to winter season precipitation and summer season evapotranspiration above a depth of 2.5 meters. A gradual drying trend below a depth of 2.5 meters was interpreted as long-term redistribution and/or evapotranspiration following a deep infiltration event caused by runoff in Pagany Wash during 1984. An initial model, calibrated using the 1990 to 1 992 record, did not provide a satisfactory prediction of water content profiles measured in 1993 following a relatively wet winter season. A re-calibrated model using a modified, seasonally-dependent evapotranspiration function provided an improved fit to the total record. The new model provided …

A performance assessment of the operating Solid Waste Storage Area 6 (SWSA 6) facility for the disposal of low-level radioactive waste at the Oak Ridge National Laboratory has been prepared to provide the technical basis for demonstrating compliance with the performance objectives of DOE Order 5820.2A, Chapter 111.2 An analysis of the uncertainty incorporated into the assessment was performed which addressed the quantitative uncertainty in the data used by the models, the subjective uncertainty associated with the models used for assessing performance of the disposal facility and site, and the uncertainty in the models used for estimating dose and human exposure. The results of the uncertainty analysis were used to interpret results and to formulate conclusions about the performance assessment. This paper discusses the approach taken in analyzing the uncertainty in the performance assessment and the role of uncertainty in performance assessment.

Scientists and engineers from universities, industry, and national laboratories came to review the status of the facility and to look ahead to the types of forefront science that will be possible when the APS is completed. The presentations at the meeting included an overview of the project, advances in synchrotron radiation applications, and technical developments at the APS. The actions taken at the 1994 Business Meeting of the Advanced Photon Source Users Organization are also documented here.

The isotopic composition of strontium contained in the carbonate fractions of soils provides an excellent tracer which can be used to test models for their origin. This paper reports data on surface coatings and cements, eolian sediments, playas and alluvial fan soils which help to constrain a model for formation of the extensive calcretes and fault infilling in the Yucca Mountain region. The playas contain carbonate with a wide range of strontium compositions; further work will be required to fully understand their possible contributions to the pedogenic carbonate system. Soils from an alluvial fan to the west of Yucca Mountain show that only small amounts of strontium are derived from weathering of silicate detritus. However, calcretes from a fan draining a carbonate terrane have strontium compositions dominated locally by the limestone strontium component. Although much evidence points to an eolian source for at least some of the strontium in the pedogenic carbonates near Yucca Mountain, an additional component or past variation of strontium composition in the eolian source is required to model the pedogenic carbonate system.

Establishment of guidance for the protection of workers and members of the public from radiation exposures necessitates estimation of the radiation dose to tissues of the body at risk. The dosimetric methodology formulated by the International Commission on Radiological Protection (ICRP) is intended to be responsive to this need. While developed for radiation protection, elements of the methodology are often applied in addressing other radiation issues; e.g., risk assessment. This chapter provides an overview of the methodology, discusses its recent extension to age-dependent considerations, and illustrates specific aspects of the methodology through a number of numerical examples.

Small-angle neutron scattering (SANS) can structurally characterize fullerenes in solvents with strong SANS contrast (e.g. CS{sub 2}). Deuterated solvents (e.g. toluene-d{sub 8}) have a high scattering length density (SLD), which is close to that of C{sub 60} and C{sub 70} moieties. Hence, there is virtually no SANS contrast with the solvent and these particles are practically ``invisible`` in such media. On the other hand, the negative scattering length of hydrogen means that the SLD of H{sup 1}-containing materials is much lower, so they have strong contrast with toluene-d{sub 8}. Thus, SANS makes it possible to study the size and shapes of modified buckyballs such as the polymer-substituted fullerenes, or flagellenes. These consist of C{sub 60} cores to which 1-4 polystryene chains (with a molecular weight, MW {approx_equal} 2000) are attached. The extrapolated cross section at zero angle of scatter [d{Sigma}/d{Omega}(0)] is a function of the number of pendant chains, so SANS can be used to assess the number of ``arms`` which are covalently attached to the fullerene ``sphere.`` Close agreement ({plus_minus}4%) between measured and calculated values of d{Sigma}/d{Omega}(0) along with independent estimates of the radius of gyration (R{sub g}) and second virial coefficient (A{sub 2}) for a calibration linear polystyrene …

We have reviewed the literature on the performance of high efficiency particulate air (HEPA) filters under normal and abnormal conditions to establish criteria for calculating the efficiency of HEPA filters in a DOE nonreactor nuclear facility during and after a Design Basis Accident (DBA). The literature review included the performance of new filters and parameters that may cause deterioration in the filter performance such as filter age, radiation, corrosive chemicals, seismic and rough handling, high temperature, moisture, particle clogging, high air flow and pressure pulses. The deterioration of the filter efficiency depends on the exposure parameters; in severe exposure conditions the filter will be structurally damaged and have a residual efficiency of 0%. Despite the many studies on HEPA filter performance under adverse conditions, there are large gaps and limitations in the data that introduce significant error in the estimates of HEPA filter efficiencies under DBA conditions. Because of this limitation, conservative values of filter efficiency were chosen when there was insufficient data.

The goals of the World Congress on Superconductivity (WCS) have been to establish and foster the development and commercial application of superconductivity technology on a global scale by providing a non-adversarial, non-advocacy forum where scientists, engineers, businessmen and government personnel can freely exchange information and ideas on recent developments and directions for the future of superconductive research. Sessions were held on: accelerator technology, power and energy, persistent magnetic fields, performance characterization, physical properties, fabrication methodology, superconductive magnetic energy storage (SMES), thin films, high temperature materials, device applications, wire fabrication, and granular superconductors. Individual papers are indexed separately.

The United States Department of Energy (DOE) has selected seven integrated gasification combined-cycle (IGCC) advanced power systems for demonstration in the Clean Coal Technology (CCT) Program. DOE`s Office of Fossil Energy, Morgantown Energy Technology Center, is managing a research development and demonstration (RD&D)program that supports the CCT program, and addresses long-term improvements in support of IGCC technology. This overview briefly describes the CCT projects and the supporting RD&D activities.

The elements of a methodology to be employed by the global community to investigate the consequences of global environmental change upon future generations and global ecosystems are outlined in this paper. The methodology is comprised of two major components: A possible future worlds model; and a formal, citizen-oriented process to judge whether the possible future worlds potentially inheritable by future generations meet obligational standards. A broad array of descriptors of future worlds can be encompassed within this framework, including survival of ecosystems and other species and satisfaction of human concerns. The methodology expresses fundamental psychological motivations and human myths journey, renewal, mother earth, and being-in-nature-and incorporates several viewpoints on obligations to future generations-maintaining options, fairness, humility, and the cause of humanity. The methodology overcomes several severe drawbacks of the economic-based methods most commonly used for global environmental policy analysis.

The Advanced Photon Source (APS) is a state-of-the-art synchrotron light source facility dedicated to the production of extremely brilliant x-ray beams for research. Its super-intense x-ray beams will be used in many areas of research including industrial research, biological and medical research, defense-related research, and basic research. The APS x-ray beams will allow scientists to study smaller samples, more complex systems, faster reactions and processes, and gather data at a greater level of detail than has been possible to date. Creation of these beams begins with electron production by an electron gun with a thermionic cathode. The electrons are accelerated to 200 MeV by a linear accelerator (linac) and then impinge on a tungsten target, resulting in electron-positron pair production. The positrons are accelerated to 450 MeV in the remainder of the linac, then accumulated, damped, and transferred to a synchrotron that increases their energy to 7 GeV. The 7-GeV positrons are injected into a storage ring, where they pass through special magnets that cause them to emit x-rays of the desired quality. Construction at ANL is nearly complete at this time, and the APS will begin operating for users in 1996. The accelerator and experimental facilities are described in …

Secondary carbonates occurring within the soils, faults, and subsurface fractures of Yucca Mountain contain some of the best available records of paleoclimate and palehydrology for the potential radioactive waste repository site. This article discusses conceptual and analytical advances being made with regard to the interpretation of stable isotope data from pedogenic carbonates, specifically related to the {sup 13}C content of soil CO{sub 2}, CaCO{sub 3}, precipitation mechanisms, and isotopic fractionations between parent fluids and precipitating carbonates. The {sup 13}C content of soil carbon dioxide from Yucca Mountain and vicinity shows most of the usual patterns expected in such contexts: Decreasing {sup 13}C content with depth decreasing {sup 13}C with altitude and reduced {sup 13}C during spring. These patterns exist within the domain of a noisy data set; soil and vegetational heterogeneities, weather, and other factors apparently contribute to isotopic variability in the system. Several soil calcification mechanisms appear to be important, involving characteristic physical and chemical environments and isotopic fractionations. When CO{sub 2} loss from thin soil solutions is an important driving factor, carbonates may contain excess heavy isotopes, compared to equilibrium precipitation with soil fluids. When root calcification serves as a proton generator for plant absorption of soil nutrients, …

The quality of brazing of pyrolytic graphite armor brazed to copper tubes in Tore Supra`s Phase III Outboard Pump Limiter was assessed through pre-service qualification testing of individual copper/tile assemblies. The evaluation used non-destructive, hot water transient heating tests performed in the high-temperature, high-pressure flow loop at Sandia`s Plasma Materials Test Facility. Surface temperatures of tiles were monitored with an infrared camera as water at 120{degrees}C at about 2.07 MPa (300 psi) passed through a tube assembly initially at 30{degrees}C. For tiles with braze voids or cracks, the surface temperatures tagged behind those of adjacent well-bonded tiles. Temperature tags were correlated with flaw sizes observed during repairs based upon a detailed 2-D heat transfer analyses. {open_quotes}Bad{close_quotes} tiles, i.e., temperature tags of 10-20{degrees}C depending upon tile`s size, were easy to detect and, when removed, revealed braze voids of roughly 50% of the joint area. Eleven of the 14 tubes were rebrazed after bad tiles were detected and removed. Three tubes were rebrazed twice.

Calcite vein and vug fillings at four depths (130-314m), all above the present water table in USW G-1 bore hole at Yucca Mountain, Nevada, contain primary fluid inclusions with variable vapor/liquid raitos: Most of these inclusions are either full of liquid or full of vapor. The liquid-filled inclusions show that most of the host calcite crystallized from fluids at <100{degrees}C. The vapor-filled inclusions provide evidence that a separate vapor phase was present in the fluid during crystallization. Studies of these vapor-filled inclusions on the microscope crushing stage were interpreted in an earlier paper as indicating trapping of an air-water-CO{sub 2} vapor phase at ``<100{degrees}C``. Our new studies reveal the additional presence of major methane in the vapor-filled inclusion, indicating even lower temperatures of trapping, perhaps at near-surface temperatures. They also show that the host calcite crystals grew from a flowing film of water on the walls of fractures open to the atmosphere, the vapor-filled inclusions representing bubbles that exsolved from this film onto the crystal surface.

We describe a parallel implementation of the nonhydrostatic version of the Penn State/NCAR Mesoscale Model, MM5, that includes nesting capabilities. This version of the model can run on many different massively Parallel computers (including a cluster of workstations). The model has been implemented and run on the IBM SP and Intel multiprocessors using a columnwise decomposition that supports irregularly shaped allocations of the problem to processors. This stategy will facilitate dynamic load balancing for improved parallel efficiency and promotes a modular design that simplifies the nesting problem AU data communication for finite differencing, inter-domain exchange of data, and I/O is encapsulated within a parallel library, RSL. Hence, there are no sends or receives in the parallel model itself. The library is Generalizable to other, similar finite difference approximation codes. The code is validated by comparing the rate of growth in error between the sequential and parallel models with the error growth rate when the sequential model input is perturbed to simulate floating point rounding error. Series of runs on increasing numbers of parallel processors demonstrate that the parallel implementation is efficient and scalable to large numbers of processors.