Lessons from recent theoretical treatments of Al–M bonds (M = Fe, Cu, Ag, Au) that capture CO 2
A survey of recent theoretical treatments of Al–M bonds that activate CO 2 is given, with an emphasis on extracting lessons to guide future studies.
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A survey of recent theoretical treatments of Al–M bonds that activate CO 2 is given, with an emphasis on extracting lessons to guide future studies.
The high computational capability of graphics processing units (GPUs) is enabling and driving the scientific discovery process at large-scale. The world’s second fastest supercomputer for open science, Titan, has more than 18,000 GPUs that computational scientists use to perform scientific simu- lations and data analysis. Understanding of GPU reliability characteristics, however, is still in its nascent stage since GPUs have only recently been deployed at large-scale. This paper presents a detailed study of GPU errors and their impact on system operations and applications, describing experiences with the 18,688 GPUs on the Titan supercom- puter as well as lessons learned in the process of efficient operation of GPUs at scale. These experiences are helpful to HPC sites which already have large-scale GPU clusters or plan to deploy GPUs in the future.
This paper provides a high-level review of bacterial transport experiments conducted by a multi-investigator, multi-institution, multi-disciplinary team of researchers under the auspices of the U. S. Department of Energy. The experiments considered were conducted during the time period 1999-2001 at a field site near the town of Oyster, Virginia known as the South Oyster Site, and included four major experimental campaigns aimed at understanding and quantifying bacterial transport in the subsurface environment. Several key elements of the research are discussed here: 1) Quantification of bacterial transport in physically and biogeochemically heterogeneous aquifers, 2) evaluation of the efficacy of conventional colloid filtration theory, 3) scale effects in bacterial transport, 4) development of new methods for microbial enumeration and screening for low adhesion strains, 5) application of novel hydrogeophysical techniques for aquifer characterization, and 6) experiences regarding management of a large field research effort.
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A large set of neptunium compounds with different oxidation states (III to VII) was assembled to study the Mössbauer isomer shift by wave function calculations and better understand covalency in f-elements complexes. The contact density approach was used to calculate the isomer shift using complete active space self-consistent field (CASSCF) multiconfiguration wave functions, as well as matrix product states [from Density Matrix Renormalization Group (DMRG) algorithms] for large active spaces. Dynamic correlation effects for the isomer shifts were treated via CASPT2 energy derivatives with respect to the nuclear radius. The CASSCF calculations appear to produce different orbital overlocalization errors for low and high Np oxidation states. For compounds with low Np oxidation numbers, the errors can be attributed to the overlocalization of the 5f orbitals. For the compounds with high Np oxidation numbers, the main errors arise from an overlocalization of ligand orbitals and concomitant to weak donation bonding. Attempts to mitigate the overlocalization errors with large active spaces using DMRG were only partially successful, showing that explicit treatment of dynamic correlation is necessary for accurate predictions of Mössbauer isomer shifts. The CASPT2 calculations perform very satisfactorily. For a subset of Np compounds, both static and dynamic correlation effects were substantial. Furthermore, a rational active space selection based on orbital entanglement diagrams proved beneficial for determining the optimal reference wave function.
Here, photovoltaic modules are expected to operate in the field for more than 25 years, so reliability assessment is critical for the commercialization of new photovoltaic technologies. In early development stages, understanding and addressing the device degradation mechanisms are the priorities. However, any technology targeting large-scale deployment must eventually pass industry-standard qualification tests and undergo reliability testing to validate the module lifetime. In this Perspective, we review the methodologies used to assess the reliability of established photovoltaics technologies and to develop standardized qualification tests. We present the stress factors and stress levels for degradation mechanisms currently identified in pre-commercial perovskite devices, along with engineering concepts for mitigation of those degradation modes. Recommendations for complete and transparent reporting of stability tests are given, to facilitate future inter-laboratory comparisons and to further the understanding of field-relevant degradation mechanisms, which will benefit the development of accelerated stress tests.
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This document presents a reconciliation of the lessons learned during a 2010 comprehensive evaluation of pertinent lessons learned from past and present high temperature gas-cooled reactors that apply to the Next Generation Nuclear Plant Project along with current and planned activities. The data used are from the latest Idaho National Laboratory research and development plans, the conceptual design report from General Atomics, and the pebble bed reactor technology readiness study from AREVA. Only those lessons related to the structures, systems, and components of the Next Generation Nuclear Plant (NGNP), as documented in the recently updated lessons learned report are addressed. These reconciliations are ordered according to plant area, followed by the affected system, subsystem, or component; lesson learned; and finally an NGNP implementation statement. This report (1) provides cross references to the original lessons learned document, (2) describes the lesson learned, (3) provides the current NGNP implementation status with design data needs associated with the lesson learned, (4) identifies the research and development being performed related to the lesson learned, and (5) summarizes with a status of how the lesson learned has been addressed by the NGNP Project.
Since its addition to the Formerly Utilized Sites Remedial Action Program (FUSRAP) in 2005, the Sylvania Corning FUSRAP Site (the Site) in Hicksville, New York, has provided challenges and opportunities from which to gain lessons learned for conducting investigation work at a complex multi-contaminant FUSRAP Site. The United States Army Corps of Engineers (USACE) and its contractors conducted a Comprehensive Environmental Response, Compensation and Liability Act (CERCLA) Remedial Investigation (RI) and are currently in the Feasibility Study (FS) phase at the Site. This paper presents the planning, execution, and reporting lessons learned by USACE during the RI/FS. The Site, operated from 1952 to 1967 for the research, development, and fabrication of nuclear elements under the Atomic Energy Commission, and other government and commercial contracts. Previous investigations performed by the New York State Department of Environmental Conservation (NYSDEC) and the current property owner have identified uranium, thorium, nickel, and chlorinated solvents, as Site contaminants [1]. The property owner is currently under two separate voluntary agreements with NYSDEC to investigate and remediate the Site. USACE's work at the site has been independent of this voluntary agreement and has moved on a parallel path with any work the property owner has completed. The project at the Site is complex because of the radiological and chemical concerns in both soils and groundwater, high hydraulically conductive soils, lack of a shallow aquiclude/aquitard, and a principal water table aquifer underlying the site. Contaminants are migrating from the Site and may potentially impact local drinking water supplies (municipal wells). During the RI/FS process the project team has encountered many issues and has thus developed many resolutions. The issues are organized into three categories: Planning and Contracting, Execution, and Reporting. Planning and Contracting lessons learned include: how to incorporate an overwhelming volume of historical data; how to manage a complex team of three prime contractors innovatively, and how to implement a project under an Award Fee task order. Execution lessons learned include: characterization of investigation derived wastes, and proper approach to radiological scanning of direct-push borings and soil cores. Reporting lessons learned include: coordinating multiple phase (iterative) reporting, large dataset presentation, and the National Priorities List (NPL) designation. The goal of this paper is to provide a resource for other project delivery teams that encounter similar situations on their projects to optimize cost savings, realization of efficiency, shorten schedules, or simply ensure higher quality deliverables. Each FUSRAP project is unique but there are many lessons we can apply to each site to gain efficiency and work more effectively. The Sylvania Corning FUSRAP site is a complex site with both soils and groundwater contamination, contamination to depths of 182 meters, and a highly politically charged environment of PRP involvement. Many of the lessons the project team has learned during the life of the project to date are being shared with others as well as being applied back to this project for future work. (authors)
The purpose of this report is to identify possible issues highlighted by these lessons learned that could apply to the NGNP in reducing technical risks commensurate with the current phase of design. Some of the lessons learned have been applied to the NGNP and documented in the Preconceptual Design Report. These are addressed in the background section of this document and include, for example, the decision to use TRISO fuel rather than BISO fuel used in the Peach Bottom reactor; the use of a reactor pressure vessel rather than prestressed concrete found in Fort St. Vrain; and the use of helium as a primary coolant rather than CO2. Other lessons learned, 68 in total, are documented in Sections 2 through 6 and will be applied, as appropriate, in advancing phases of design. The lessons learned are derived from both negative and positive outcomes from prior HTGR experiences. Lessons learned are grouped according to the plant, areas, systems, subsystems, and components defined in the NGNP Preconceptual Design Report, and subsequent NGNP project documents.
The purpose of this report is to document lessons learned in the installation of the hydrogen fueling station at the National Park Service Brentwood site in Washington, D.C., to help further the deployment of hydrogen infrastructure required to support hydrogen and other fuel cell technologies. Hydrogen fueling is the most difficult infrastructure component to build and permit. Hydrogen fueling can include augmenting hydrogen fueling capability to existing conventional fuel fueling stations as well as building brand new hydrogen fueling stations. This report was produced as part of the Brentwood Lessons Learned project. The project consisted of transplanting an existing modular hydrogen fueling station from Connecticut to the National Park Service Brentwood site. This relocation required design and construction at the Brentwood site to accommodate the existing station design as well as installation and validation of the updated station. One of the most important lessons learned was that simply moving an existing modular station to an operating site was not necessarily straight-forward - performing the relocation required significant effort and cost. The station has to function at the selected operating site and this functionality requires a power supply, building supports connecting to an existing alarm system, electrical grounding and lighting, providing nitrogen for purging, and providing deionized water if an electrolyzer is part of the station package. Most importantly, the station has to fit into the existing site both spatially and operationally and not disrupt existing operations at the site. All of this coordination and integration requires logistical planning and project management. The idea that a hydrogen fueling station can be simply dropped onto a site and made immediately operational is generally not realistic. Other important lessons learned include that delineating the boundaries of the multiple jurisdictions that have authority over a project for all parties involved in the project are key to an efficient approval process; and site investigation is necessary when integrating a new station design onto an existing site, particularly an older existing site that may have limited documentation on the site history and operations. The lessons learned for permitting and subcontracting construction work can be applied to other similar sites and to commercial sites.