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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

DIVA V2.0

The DIVA software interfaces a process in which researchers design their DNA with a web-based graphical user interface, submit their designs to a central queue, and a few weeks later receive their sequence-verified clonal constructs. Each researcher independently designs the DNA to be constructed with a web-based BioCAD tool, and presses a button to submit their designs to a central queue. Researchers have web-based access to their DNA design queues, and can track the progress of their submitted designs as they progress from "evaluation", to "waiting for reagents", to "in progress", to "complete". Researchers access their completed constructs through the central DNA repository. Along the way, all DNA construction success/failure rates are captured in a central database. Once a design has been submitted to the queue, a small number of dedicated staff evaluate the design for feasibility and provide feedback to the responsible researcher if the design is either unreasonable (e.g., encompasses a combinatorial library of a billion constructs) or small design changes could significantly facilitate the downstream implementation process. The dedicated staff then use DNA assembly design automation software to optimize the DNA construction process for the design, leveraging existing parts from the DNA repository where possible and ordering synthetic DNA where necessary. SynTrack software manages the physical locations and availability of the various requisite reagents and process inputs (e.g., DNA templates). Once all requisite process inputs are available, the design progresses from "waiting for reagents" to "in progress" in the design queue. Human-readable and machine-parseable DNA construction protocols output by the DNA assembly design automation software are then executed by the dedicated staff exploiting lab automation devices wherever possible. Since the all employed DNA construction methods are sequence-agnostic, standardized (utilize the same enzymatic master mixes and reaction conditions), completely independent DNA construction tasks can be aggregated into the same multi-well plates and pursued in parallel. The resulting sets of cloned constructs can then be screened by high-throughput next-gen sequencing platforms for sequence correctness. A combination of long read-length (e.g., PacBio) and paired-end read platforms (e.g., Illumina) would be exploited depending the particular task at hand (e.g., PacBio might be sufficient to screen a set of pooled constructs with significant gene divergence). Post sequence verification, designs for which at least one correct clone was identified will progress to a "complete" status, while designs for which no correct clones wereidentified will progress to a "failure" status. Depending on the failure mode (e.g., no transformants), and how many prior attempts/variations of assembly protocol have been already made for a given design, subsequent attempts may be made or the design can progress to a "permanent failure" state. All success and failure rate information will be captured during the process, including at which stage a given clonal construction procedure failed (e.g., no PCR product) and what the exact failure was (e.g. assembly piece 2 missing). This success/failure rate data can be leveraged to refine the DNA assembly design process.

CHEN, JOANNA↗
DOE OSTI2022

DIVA/DeviceEditor (DIVA) v6.0.0

The DIVA software interfaces a process in which researchers design their DNA with a web-based graphical user interface (DeviceEditor), submit their designs to a central queue, and a few weeks later receive their sequence-verified clonal constructs. Each researcher independently designs the DNA to be constructed with a web-based BioCAD tool, and presses a button to submit their designs to a central queue. Researchers have web-based access to their DNA design queues, and can track the progress of their submitted designs as they progress from "evaluation", to "waiting for reagents", to "in progress", to "complete". Researchers access their completed constructs through the central DNA repository. Along the way, all DNA construction success/failure rates are captured in a central database. Once a design has been submitted to the queue, a small number of dedicated staff evaluate the design for feasibility and provide feedback to the responsible researcher if the design is either unreasonable (e.g., encompasses a combinatorial library of a billion constructs) or small design changes could significantly facilitate the downstream implementation process. The dedicated staff then use DNA assembly design automation software to optimize the DNA construction process for the design, leveraging existing parts from the DNA repository where possible and ordering synthetic DNA where necessary. Once all requisite process inputs are available, the design progresses from "waiting for reagents" to "in progress" in the design queue. Human-readable and machine-parseable DNA construction protocols output by the DNA assembly design automation software are then executed by the dedicated staff exploiting lab automation devices wherever possible. Since the all employed DNA construction methods are sequence-agnostic, standardized (utilize the same enzymatic master mixes and reaction conditions), completely independent DNA construction tasks can be aggregated into the same multi-well plates and pursued in parallel. The resulting sets of cloned constructs can then be screened by high-throughput next-gen sequencing platforms for sequence correctness. A combination of long read-length (e.g., PacBio) and paired-end read platforms (e.g., Illumina) would be exploited depending the particular task at hand (e.g., PacBio might be sufficient to screen a set of pooled constructs with significant gene divergence). Post sequence verification, designs for which at least one correct clone was identified will progress to a "complete" status, while designs for which no correct clones were identified will progress to a "failure" status. Depending on the failure mode (e.g., no transformants), and how many prior attempts/variations of assembly protocol have been already made for a given design, subsequent attempts may be made or the design can progress to a "permanent failure" state. All success and failure rate information will be captured during the process, including at which stage a given clonal construction procedure failed (e.g., no PCR product) and what the exact failure was (e.g. assembly piece 2 missing). This success/failure rate data can be leveraged to refine the DNA assembly design process.

Plahar, Hector↗
DOE OSTI2012

NVMalloc: Exposing an Aggregate SSD Store as a Memory Partition in Extreme-Scale Machines

DRAM is a precious resource in extreme-scale machines and is increasingly becoming scarce, mainly due to the growing number of cores per node. On future multi-petaflop and exaflop machines, the memory pressure is likely to be so severe that we need to rethink our memory usage models. Fortunately, the advent of non-volatile memory (NVM) offers a unique opportunity in this space. Current NVM offerings possess several desirable properties, such as low cost and power efficiency, but suffer from high latency and lifetime issues. We need rich techniques to be able to use them alongside DRAM. In this talk, we present a novel approach for exploiting NVM as a secondary memory partition so that applications can explicitly allocate and manipulate memory regions therein. More specifically, we propose an NVMalloc library with a suite of services that enables applications to access a distributed NVM storage system. We have devised ways within NVMalloc so that the storage system, built from compute node-local NVM devices, can be accessed in a byte-addressable fashion using the memory mapped I/O interface. Our approach has the potential to re-energize out-of-core computations on largescale machines by having applications allocate certain variables through NVMalloc, thereby increasing the overall memory capacity available. Our evaluation on a 128-core cluster shows that NVMalloc enables applications to compute problem sizes larger than the physical memory in a cost-effective manner. It can bring more performance/efficiency gain with increased computation time between NVM memory accesses or increased data access locality. In addition, our results suggest that while NVMalloc enables transparent access to NVM-resident variables, the explicit control it provides is crucial to optimize application performance.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Achieving Unprecedented CO 2 Utilization InCO 2 Concrete™: System Design, Product Development and Process Demonstration

Anthropogenic sources of carbon dioxide are generated from a number of sources, but the key among these are ordinary Portland cement (OPC) production and combustion of fossil fuels. Cement production is the largest global CO 2 source from the mineral decomposition of carbonates. This is due to the clinkering process whereby limestone (mainly consisting of CaCO 3 ) is decomposed into CaO and CO 2 , and combined with silica rich clays at high temperatures to form clinkers (i.e. the four key minerals that comprise cement). The high temperature range of 1400 – 1550°C required for this process accounts for up to 60% of the generated CO 2 from cement production. Combination of the limestone decomposition and thermal requirements of the clinkering process causes cement production to contribute 8-9% of annual global CO 2 emissions. Combustion of fossil fuels (coal, oil and gas) was shown to contribute a much larger portion of global CO 2 emissions. As of 2018, combustion of fossil fuels accounted for 65% of global CO 2 , where 41% was derived from stationary sources for electricity and heat generation and the other 24% was related to transport. To reduce these contributions, key steps forward in CO 2 utilization technologies are required. Therefore, a CO 2 mineralization technology (CO 2 mineralization concrete) to reduce the OPC content in concrete, while utilizing flue gas emissions from fossil fuel combustion has been developed to address both areas simultaneously. This Reversa™ technology utilizes low-carbon cementation agents produced by in situ CO 2 mineralization (“mineral carbonation reactions”) to offer a promising alternative to OPC. CO 2 mineralization relies upon the reaction of dissolved CO 2 with inorganic alkaline reactants to precipitate mineral carbonates (e.g., CaCO 3 ), which bind proximate particles and achieve cementation. Herein, a concrete green body, which is composed of a mixture of binder, water, and mineral aggregates, is exposed to CO 2 borne in industrial flue gas streams. This manner of CO 2 mineralization allows the production of construction components that feature equivalent engineering attributes as their OPC-based counterparts while featuring a much smaller embodied carbon intensity (eCI). The purpose of this project is to demonstrate the feasibility of the Reversa process evolving from a TRL-3 technology at the bench-scale up to TRL-6 technology at the pilot-scale. The reliability of the Reversa technology was tested to prove the effective production of three standard industrial concrete products selected during the course of the project. The results detailed herein will demonstrate the evolution of this technology to the industrial scale. The culmination of this work resulted in 9 production runs completed at the National Carbon Capture Center (NCCC), Wilsonville, AL, using natural gas (NG) flue gas as the CO 2 source. Over the course of the production runs at NCCC, the CO 2 utilization as a function of time, 24-h CO 2 uptake, electricity usage, and 28-d net area compressive strength recorded for each run. Collection of this data will be used to determine the success of the demonstration goals: (1) achieving in excess of 0.2gCO 2 /g reactant , (2) achieving greater than 50% reduction in global warming potential compared to standard produced units, and (3) ensuring compliance of carbonated concrete with industry standard specifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

NVMalloc: Exposing an Aggregate SSD Store as a Memory Partition in Extreme-Scale Machines

DRAM is a precious resource in extreme-scale machines and is increasingly becoming scarce, mainly due to the growing number of cores per node. On future multi-petaflop and exaflop machines, the memory pressure is likely to be so severe that we need to rethink our memory usage models. Fortunately, the advent of non-volatile memory (NVM) offers a unique opportunity in this space. Current NVM offerings possess several desirable properties, such as low cost and power efficiency, but suffer from high latency and lifetime issues. We need rich techniques to be able to use them alongside DRAM. In this paper, we propose a novel approach for exploiting NVM as a secondary memory partition so that applications can explicitly allocate and manipulate memory regions therein. More specifically, we propose an NVMalloc library with a suite of services that enables applications to access a distributed NVM storage system. We have devised ways within NVMalloc so that the storage system, built from compute node-local NVM devices, can be accessed in a byte-addressable fashion using the memory mapped I/O interface. Our approach has the potential to re-energize out-of-core computations on large-scale machines by having applications allocate certain variables through NVMalloc, thereby increasing the overall memory capacity available. Our evaluation on a 128-core cluster shows that NVMalloc enables applications to compute problem sizes larger than the physical memory in a cost-effective manner. It can bring more performance/efficiency gain with increased computation time between NVM memory accesses or increased data access locality. In addition, our results suggest that while NVMalloc enables transparent access to NVM-resident variables, the explicit control it provides is crucial to optimize application performance.

Computer Science↗
DOE OSTI2013

Evaluating atmospheric CO2 inversions at multiple scales over a highly-inventoried agricultural landscape.

An intensive regional research campaign was conducted by the North American Carbon Program (NACP) in 2005 to study the carbon cycle of the highly productive agricultural regions of the Midwestern United States. Forty-_ve di_erent associated projects were spawned across _ve U.S. agencies over the course of nearly a decade involving hundreds of researchers. The primary objective of the project was to investigate the ability of atmospheric inversion techniques to use highly calibrated CO2 mixing ratio data to estimate CO2 exchange over the major croplands of the U.S. Statistics from densely monitored crop production, consisting primarily corn and soybeans, provided the backbone of a well-studied\bottom up"flux estimate that was used to evaluate the atmospheric inversion results. Three different inversion systems, representing spatial scales varying from high resolution mesoscale, to continental, to global, coupled to different transport models and optimization techniques were compared to the bottom up" inventory estimates. The mean annual CO2-C sink for 2007 from the inversion systems ranged from 120 TgC to 170 TgC, when viewed across a wide variety of inversion setups, with the best" point estimates ranging from 145 TgC to 155 TgC. Inversion-based mean C sink estimates were generally slightly stronger, but statistically indistinguishable,from the inventory estimate whose mean C sink was 135 TgC. The inversion results showed temporal correlations at seasonal lengths while week to week correlations remained low. Comparisons were made between atmospheric transport yields of the two regional inversion systems, which despite having different influence footprints in space and time due to differences in underlying transport models and external forcings, showed similarity when aggregated in space and time.

Schuh, Andrew E.↗
DOE OSTI2012

Structure and Transformation of Amorphous Calcium Carbonate: A Solid-State 43Ca NMR and Computational Molecular Dynamics Investigation

Amorphous calcium carbonate (ACC) is a metastable precursor to crystalline CaCO{sub 3} phases that precipitates by aggregation of ion pairs and prenucleation clusters. We use {sup 43}Ca solid-state NMR spectroscopy to probe the local structure and transformation of ACC synthesized from seawater-like solutions with and without Mg{sup 2+} and computational molecular dynamics (MD) simulations to provide more detailed molecular-scale understanding of the ACC structure. The {sup 43}Ca NMR spectra of ACC collected immediately after synthesis consist of broad, featureless resonances with Gaussian line shapes (FWHH = 27.6 {+-} 1 ppm) that do not depend on Mg{sup 2+} or H{sub 2}O content. A correlation between {sup 43}Ca isotropic chemical shifts and mean Ca-O bond distances for crystalline hydrous and anhydrous calcium carbonate phases indicates indistinguishable maximum mean Ca-O bond lengths of {approx}2.45 {angstrom} for all our samples. This value is near the upper end of the published Ca-O bond distance range for biogenic and synthetic ACCs obtained by Ca-X-ray absorption spectroscopy. It is slightly smaller than the values from the structural model of Mgfree ACC by Goodwin et al. obtained from reverse Monte Carlo (RMC) modeling of X-ray scattering data and our own computational molecular dynamics (MD) simulation based on this model. An MD simulation starting with the atomic positions of the Goodwin et al. RMC model using the force field of Raiteri and Gale shows significant structural reorganization during the simulation and that the interconnected carbonate/water-rich channels in the Goodwin et al. model shrink in size over the 2 ns simulation time. The distribution of polyhedrally averaged Ca-O bond distances from the MD simulation is in good agreement with the {sup 43}Ca NMR peak shape, suggesting that local structural disorder dominates the experimental line width of ACC.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Data from: Harvesting effects on wild bee communities in bioenergy grasslands depend on nesting guild

Conversion of annual crops to native perennial grasslands for bioenergy production may help conserve wild bees by enhancing nest and food resources. However, bee response to the disturbance of biomass harvesting may depend on their nesting location, thus their vulnerability to nest destruction, and the response of the forb community on which they forage. Moreover, because bees have long foraging ranges, effects of local harvesting may depend on the amount of natural habitat in the surrounding landscape. We performed a large-scale one- and two-year experiment in Michigan and Wisconsin, USA, respectively, to examine how grassland harvesting, landscape context, and study year affect the forb community, above- and belowground-nesting bee species richness, community composition, trap nest emergence, and visitation rate. In Wisconsin, harvesting increased forb richness, cover, and evenness compared to unharvested control sites. Harvesting negatively affected aboveground-nesting bee richness and emergence from trap nests, possibly because of nest destruction during the previous harvest. By contrast, harvesting positively affected belowground-nesting bee richness, possibly because of the greater food resource availability and reduced thatch allowing greater access to nesting sites in the soil. Harvesting also affected bee community composition, reflecting the increase in belowground-nesting species at harvested sites. Despite harvesting effects on forb and bee communities, there was no effect on flower visitation rate, indicating little effect on pollination function. We did not find a harvest by landscape context interaction, which, in combination with the negative harvesting effect on trap nest emergence, suggests that harvesting can affect local population growth rather than simply affecting forager aggregation in different resource environments. For bees, there was no harvest by study year interaction, indicating a consistent response over a short timescale. Similarly, in Michigan, belowground-nesting species also responded positively to harvesting, which was more pronounced in sandier soils that are preferred for nesting. However, other components of the Michigan bee and forb communities were not significantly affected by biomass harvesting. Overall, our study demonstrates that harvesting grasslands can positively affect the 80% of bee species that nest belowground by enhancing nest and/or forage resources, but that conserving aboveground-nesters may require leaving some area unharvested.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Saint Joseph's University Institute for Environmental Stewardship

Task A: Examination of the physiological, morphological, and reproductive responses of Panicum virgatum (switchgrass) cultivars identified as potential biofuel producing cultivars as well as naturally-occurring varieties of switchgrass to projected changes in climate for the central portion of the United States. This project was a multi-year project set in a field site located at the Konza Prairie Biological Station near Manhattan, KS USA. The major objective of the study was to understand the physiological and growth responses of the important biofuel grass species, Panicum virgatum (switch grass) to simulated changes in precipitation expected for the Central Plains region of the United States. Population level adaptation to broad-scale regional climates or within-population variation in genome size of this genetically and phenotypically diverse C4 grass species may influence the responses to future precipitation variability associated with climate change. Therefore, we investigated switchgrass responses to water variability between natural populations collected across latitudinal gradient and populations. P. virgatum plants from natural populations originating from Kansas, Oklahoma, and Texas received frequent, small precipitation events (“ambient’) or infrequent, large precipitation events (‘altered”) to simulate contrasting rainfall variability expected from this region. We measured leaf-level physiology, aboveground biomass varied significantly by population origin but did not differ by genome size. Our results suggest that trait variation in P. virgatum is primarily attributed to population-level adaptation across latitudinal gradient, not genome size, and that neither population-level adaptation nor genome size may be important predictors of P. virgatum responses to future climatic conditions. Based solely on the data presented here, the most important consideration when deciding what varieties of switchgrass to cultivate for biofuel feedstocks under future climate scenarios is local adaptation and not necessarily genome size as has been hypothesized in the literature. Task B: Installation of an extensive green roof system on the Science Center at Saint Joseph's University for research, research-training and educational outreach activities. An experimental green roof system was designed and installed by an outside contractor (Roofmeadows) on the roof of the Science Center at Saint Joseph's University. The roof system includes four test plots, each with a different drainage system, instrumentation to monitor storm water retention, roof deck temperature, heat flux into and out of the building, rain fall, wind speed and direction, relative humidity and heat emission from the roof system. The vegetative roof was planted with 26 species of plants, distributed throughout the roof area, to assess species/variety growth and coverage characteristics, both in terms of the different drain layer systems, and in terms of the different exposures along the north to south axis of the building. Analysis of the drain layer performance, in terms of storm water retention, shows that the aggregate (stone) drainage layer system performed the best, with the moisture management mat system second, and the geotextile drain layer and reservoir sheet layer systems coming in last. This information is of value in the planning and design of vegetative roof systems since the different types of drainage layer systems have different installation costs and different weights. The different drainage layer systems also seem to be having an impact on plant growth and spread with the test plot with the reservoir sheet layer actually having the poorest plant coverage and plant spread of all areas of the roof studied. Plant growth performance analysis is ongoing, but significant differences have been observed in the third growing season ('13) along the north to south axis, with most species doing better towards the northern end of the roof (in terms of percent ground coverage and plant spread and reproduction). Interestingly, plant growth in all four of the test plots was reduced relative to the lower areas of the roof (the lower area was ca. 2 inches lower than the test plots, due to the space needed for sensors under the plots. The lower roof area uses an aggregate drain layer comparable to that in the third test plot), even when accounting for the north to south differences. The reasons for these differences are not clear and studies are underway to examine the impact of wind scour, drainage rates, temperature, and other factors. This information will be of value to planners of extensive vegetative roof systems in the Philadelphia (and broader) region, since plant growth and roof system overall performance is influenced by local climate, making broad generalizations of performance difficult. Task C: Education and community outreach efforts by the IES involving conferences at SJU, presentations by faculty and students off campus, and educational signage. The Institute for Environmental Stewardship hosted three storm water management workshops on the SJU campus in Philadelphia, in collaboration with the Lower Merion Conservancy, a not-for-profit organization located in Montgomery County, PA. These workshops were free and open to the public. The three workshops (held each year in March) drew more than 200 participants total. The presenters included local and state government agencies, not for profit organizations involved in storm water and open space preservation, designers, engineers, planners and others. Feedback was uniformly positive and we plan to continue the workshops for the foreseeable future. Educational signage has been installed at four locations on campus to explain campus infrastructure related to storm water (rain gardens, vegetative roof and green facades), as well as detailed signage installed on the Science Center roof for the vegetative roof system. More than 100 people (from in and outside of SJU) have thus far participated in tours of the roof system. A digital signage system has been installed in the adjacent library and this system provides information about the vegetative roof project and other efforts. A web camera system for the roof has also been installed and the video will be simulcast to the digital signage and with web site (www.sju.edu/ies) in the near future.

09 BIOMASS FUELS↗
DOE OSTI2012

Controlling the crystallite size and influence of the film thickness on the optical and electrical characteristics of nanocrystalline Cu{sub 2}S films

Highlights: Black-Right-Pointing-Pointer Modification of the preparation technique in order to deposit nanostructure Cu{sub 2}S thin films. Black-Right-Pointing-Pointer Controlling the crystallite size of the prepared films. Black-Right-Pointing-Pointer Study the surface morphology, optical and electrical characteristics of Cu{sub 2}S films. -- Abstract: In this work, Cu{sub 2}S nanocrystalline films have been successfully prepared using dip-coating technique. The stoichiometry and the structural characteristics of the prepared films were characterized by energy dispersive X-ray spectroscopy (EDX) and X-ray diffraction (XRD), respectively. The surface morphology of the deposited Cu{sub 2}S film was studied using both the scanning electron microscopy (SEM) and the atomic force microscopy (AFM). The SEM and AFM images indicate that the prepared Cu{sub 2}S films are characterized by a well-dispersed and highly dense with spherical like-shaped aggregates of size in the nano scale. The optical absorption measurements indicate that the Cu{sub 2}S nanoparticles have a direct band gap of 2.92 eV. The dispersion and absorption parameters such as the dispersion energy, oscillating energy, real and imaginary dielectric constants and dissipation factor were calculated within a wide wavelength range of the spectrum that indicates the suitability of the deposited films as solar absorber using this technique. The dark electrical resistivity ({rho}) measurements were carried out at different temperatures in the range 312-440 K. These results confirm the semiconducting characteristic of the prepared Cu{sub 2}S films. Moreover, two activation energies were obtained that indicate the presence of two dominating conduction mechanisms in these temperature ranges. The bulk electrical resistivity ({rho}{sub B}) and the mean free path (l{sub 0}) of charge carriers were estimated from the resistivity-thickness dependence. The heterojunction device of n-ZnCdS/p-Cu{sub 2}S behaves good rectifying property. The photovoltaic characteristic of the heterojunction device using the current-voltage characteristic under illumination of 100 mW/cm{sup 2} was also observed. Discussion of the obtained results and their comparison with the previous published data were also considered.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nonlinear Ultrasonic Diagnosis and Prognosis of ASR Damage in Dry Cask Storage

Alkali-silica reaction (ASR) is a deleterious chemical process that may occur in cement-based materials such as mortars and concretes, where the hydroxyl ions in the highly alkaline pore solution attack the siloxane groups in the siliceous minerals in the aggregates. The reaction produces a cross-linked alkali-silica gel. The ASR gel swells in the presence of water. Expansion of the gel results in cracking when the swelling-induced stress exceeds the fracture toughness of the concrete. As the ASR continues, cracks may grow and eventually coalesce, which results in reduced service life and a decrease safety of concrete structures. Since concrete is widely used as a critical structural component in dry cask storage of used nuclear fuels, ASR damage poses a significant threat to the sustainability of long term dry cask storage systems. Therefore, techniques for effectively detecting, managing and mitigating ASR damage are needed. Currently, there are no nondestructive methods to accurately detect ASR damage in existing concrete structures. The only current way of accurately assessing ASR damage is to drill a core from an existing structure, and conduct microscopy on this drilled cylindrical core. Clearly, such a practice is not applicable to dry cask storage systems. To meet these needs, this research is aimed at developing (1) a suite of nonlinear ultrasonic quantitative nondestructive evaluation (QNDE) techniques to characterize ASR damage, and (2) a physics-based model for ASR damage evolution using the QNDE data. Outcomes of this research will provide a nondestructive diagnostic tool to evaluate the extent of the ASR damage, and a prognostic tool to estimate the future reliability and safety of the concrete structures in dry cask storage systems

42 ENGINEERING↗
DOE OSTI2016

Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars

DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed of 196 nucleotides) and to explore the structural signatures of their aggregation process. We report small-angle neutron scattering experiments focused on the evaluation of both the form factor and the temperature evolution of the scattered intensity at a nanostar concentration where the system forms a tetravalent equilibrium gel. We also perform molecular dynamics simulations of one isolated tetramer to evaluate the form factor numerically, without resorting to any approximate shape. The numerical form factor is found to be in very good agreement with the experimental one. Simulations predict an essentially temperature-independent form factor, offering the possibility to extract the effective structure factor and its evolution during the equilibrium gelation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

ORNL Evaluation of Electrabel Safety Cases for Doel 3 / Tihange 2: Final Report

Oak Ridge National Laboratory (ORNL) performed a detailed technical review of the 2015 Electrabel (EBL) Safety Cases prepared for the Belgium reactor pressure vessels (RPVs) at Doel 3 and Tihange 2 (D3/T2). The Federal Agency for Nuclear Control (FANC) in Belgium commissioned ORNL to provide a thorough assessment of the existing safety margins against cracking of the RPVs due to the presence of almost laminar flaws found in each RPV. Initial efforts focused on surveying relevant literature that provided necessary background knowledge on the issues related to the quasilaminar flaws observed in D3/T2 reactors. Next, ORNL proceeded to develop an independent quantitative assessment of the entire flaw population in the two Belgian reactors according to the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section XI, Appendix G, Fracture Toughness Criteria for Protection Against Failure, New York (1992 and 2004). That screening assessment of all EBL-characterized flaws in D3/T2 used ORNL tools, methodologies, and the ASME Code Case N-848, Alternative Characterization Rules for QuasiLaminar Flaws . Results and conclusions from the ORNL flaw acceptance assessments of D3/T2 were compared with those from the 2015 EBL Safety Cases. Specific findings of the ORNL evaluation of that part of the EBL structural integrity assessment focusing on stability of the flaw population subjected to primary design transients include the following: ORNL s analysis results were similar to those of EBL in that very few characterized flaws were found not compliant with the ASME (1992) acceptance criterion. ORNL s application of the more recent ASME Section XI (2004) produced only four noncompliant flaws, all due to LOCAs. The finding of a greater number of non-compliant flaws in the EBL screening assessment is due principally to a significantly more restrictive (conservative) criterion for flaw size acceptance used by EBL. ORNL s screening assessment results (obtained using an analysis methodology different from that of EBL) are interpreted herein as confirming the EBL screening results for D3/T2. ORNL s independent refined analysis demonstrated the EBL-characterized flaw 1660, which is non-compliant in the ORNL and EBL screening assessment, is rendered compliant when modeled as a more realistic individual quasi-laminar flaw using a 3-D XFEM analysis approach. ORNL s and EBL s refined analyses are in good agreement for the flaw 1660 close to the clad/base metal interface; ORNL is not persuaded that repeating this exercise for more than one non-compliant flaw is necessary to accept the EBL conclusions derived from the aggregate of EBL refined analysis results. ORNL General Conclusions Regarding the Structural Integrity Assessment (SIA) Conducted by EBL for D3/T2 Based on comparative evaluations of ORNL and EBL SIA analyses and on consideration of other results, ORNL is in agreement with the general conclusions reported by Electrabel in their RPV D3/T2 Technical Summary Note of April 14, 2015: More than 99 percent of flaws in D3/T2 meet the defined screening criterion, rendering them benign with respect to initiation in the event of a design transient. Refined analyses of non-compliant flaws from the screening assessment indicate that only 11 of the 16196 detected flaws have a critical reference-temperature material index (designated RTNDT) that implies the possibility of the initiation of cleavage fracture at some future time. For those 11 2 flaws, the calculated margin in RTNDT (a measure of acceptable embrittlement relative to end-ofservice-life conditions) is significant, being greater than 80 C. Fatigue crack growth is not a concern in the flaw-acceptability analyses. Primary stress re-evaluation confirms that the collapse pressure is more than 1.5 times the design pressure in the presence of defects detected in D3/T2. Sufficient conservatisms are built into the input data and into the different steps of the SIA; in some cases, those conservatisms are quantified and imply that additional margins exist in the SIA. Taken as a whole, the foregoing results and conclusions confirm the structural integrity of Doel 3 and Tihange 2 under all design transients with ample margin in the presence of the 16196 detected flaws.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Environmental licensing in Brazilian's crushed stone industries

Highlights: • Failures in environmental reporting compromise the effectiveness of the environmental license process • The infrastructure of environmental agencies must be improved • The participation of society is essential for monitoring industries - Abstract: The crushed stone industries' activities are characterized by the extraction and processing of stones for use as aggregates in construction. The sector causes environmental impacts that can be mitigated by the implementation of control instruments, namely, environmental licensing, whose purpose is to carry out monitoring of potentially polluting activities. In this paper, it was analyzed the environmental studies of three industries located in Monsenhor Gil, Piauí, Brazil, elaborated as requisites for obtaining the environmental and mineral licenses. There were made visits to the State Department of Environment and Water Resources (SEMAR) and to the National Department of Mineral Production (DNPM) to verify the environmental reports and the environmental and mineral licensing processes. There were also made visits to the analyzed industries, with the aim of comparing the information contained in the studies, with the reality and verifying the implementation of the mitigating measures proposed in them, through the observation of the industries operation, and interviews with the responsible managers. Furthermore, it was made a research in the scientific literature, to know the licensing process in other countries, to compare with the Brazilian reality. From the research, in Brazilian industries, it was observed that, although all the legal steps to obtain the licenses have been fulfilled, the environmental reports have elaboration failures, such as the lack of a multidisciplinary team and the fact that some data diverge from the reality, decreasing the reliability of the evaluation of the environmental impacts caused by the projects. Also, the environmental replacement cost is not accounted in the final value of the product, and any of the industries have started the implementation of the proposed mitigation measures since they do not have mineral depletion areas. SEMAR was delayed in issuing licenses within the period established by law, and there are no periodic inspections by both the environmental agency and DNPM. It should also be pointed out that the community did not claim public hearings and there is no participation in environmental education projects, factors that compromise the effectiveness of the environmental licensing process. Regarding the process in other parts of the world, in some countries, such as Uruguay and Paraguay, the agency responsible for licensing and inspection is federal. In Argentina, as in Brazil and USA, states have autonomy to legislate on environmental issues. There is also divergence in the period of execution of the licenses, being 12 months in Brazil, while in Thailand it can be up to 56 days. In Peru, the society participation is much more representative than in Brazil, and there is differentiation in the collection form of environmental compensation fees, among countries. The failures pointed out in the Brazilian process, as well as the system of other countries, can serve as parameters for the improvement of the process' effectiveness, both in Brazil and in other parts of the world, aiming at the conservation of the environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Exploring cosmic origins with CORE: Survey requirements and mission design

Future observations of cosmic microwave background (CMB) polarisation have the potential to answer some of the most fundamental questions of modern physics and cosmology, including: what physical process gave birth to the Universe we see today? What are the dark matter and dark energy that seem to constitute 95% of the energy density of the Universe? Do we need extensions to the standard model of particle physics and fundamental interactions? Is the ΛCDM cosmological scenario correct, or are we missing an essential piece of the puzzle? In this paper, we list the requirements for a future CMB polarisation survey addressing these scientific objectives, and discuss the design drivers of the COREmfive space mission proposed to ESA in answer to the "M5" call for a medium-sized mission. The rationale and options, and the methodologies used to assess the mission's performance, are of interest to other future CMB mission design studies. COREmfive has 19 frequency channels, distributed over a broad frequency range, spanning the 60–600 GHz interval, to control astrophysical foreground emission. The angular resolution ranges from 2' to 18', and the aggregate CMB sensitivity is about 2 μK∙arcmin. The observations are made with a single integrated focal-plane instrument, consisting of an array of 2100 cryogenically-cooled, linearly-polarised detectors at the focus of a 1.2-m aperture cross-Dragone telescope. The mission is designed to minimise all sources of systematic effects, which must be controlled so that no more than 10 -4 of the intensity leaks into polarisation maps, and no more than about 1% of E-type polarisation leaks into B-type modes. COREmfive observes the sky from a large Lissajous orbit around the Sun-Earth L2 point on an orbit that offers stable observing conditions and avoids contamination from sidelobe pick-up of stray radiation originating from the Sun, Earth, and Moon. The entire sky is observed repeatedly during four years of continuous scanning, with a combination of three rotations of the spacecraft over different timescales. With about 50% of the sky covered every few days, this scan strategy provides the mitigation of systematic effects and the internal redundancy that are needed to convincingly extract the primordial B-mode signal on large angular scales, and check with adequate sensitivity the consistency of the observations in several independent data subsets. COREmfive is designed as a "near-ultimate" CMB polarisation mission which, for optimal complementarity with ground-based observations, will perform the observations that are known to be essential to CMB polarisation science and cannot be obtained by any other means than a dedicated space mission. It will provide well-characterised, highly-redundant multi-frequency observations of polarisation at all the scales where foreground emission and cosmic variance dominate the final uncertainty for obtaining precision CMB science, as well as 2' angular resolution maps of high-frequency foreground emission in the 300–600 GHz frequency range, essential for complementarity with future ground-based observations with large telescopes that can observe the CMB with the same beamsize.

79 ASTRONOMY AND ASTROPHYSICS↗