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At least 1,549 records · Page 86

BBOS: Efficient HPC Storage Management via Burst Buffer Over-Subscription

To avoid access to PFS, dedicated BB allocation is preferred despite of severe BB underutilization. Recently, new all-flash HPC storage systems with integrated BB and PFS are proposed, which speed up access to PFS. For this reason, we adopt BB over-subscription allocation method by allowing HPC applications to use BB only for I/O phase for improving BB utilization. Unfortunately, BB over-subscription aggravates I/O interference and demotion overhead from BB to PFS, resulting in degraded performance. To minimize the performance degradation, we develop an I/O scheduler to prevent I/O congestion and a new transparent data management system based on checkpoint/restart characteristics of HPC applications. With the proposed approach, not only the BB utilization can be improved, but also high performance of applications is achieved. In our experiments, we find that BB utilization is improved at least 2.2x, and more stable and higher checkpoint performance is guaranteed compared to other approaches. Besides, we achieve up to 96.4% hit ratio of restart requests on BB and up to 3.1x higher restart performance than others.

Sung, H↗

General Interaction Data Interface

The General Interaction Data Interface (GIDI) is a C++ API that reads and writes nuclear reaction data stored in the General Nuclear Data Structure (GNDS). GNDS is a new "format" for storing nuclear reaction data developed by the Working Party on Evaluation Co-operation (OECD/NEA/WPEC) Subgroup 38. GNDS can store evaluated nuclear data as well as nuclear data processed for deterministic (multi-group) and Monte Carlo transport. GIDI handles and provides accesses to all forms of the GNDS nuclear data. For multi-group data, GIDI provides functions to sum the data over all reactions. It also has functions for collapsing multi-group data to a small subset of groups and can transport correct multi-group data using the Pendlebury/Underhill formalism. The GNDS definition supports data for a PROjectile hitting a TARget for a given Evaluation. In GIDI this is called a PROTARE. For example, a neutron hitting O-16 from the ENDF/B-VIII.0 evaluation. To support a collection of protares, GIDI adds a Map class. The map class reads in a "map" file which specifies a list of projectile/target/evalaution's and their associated protare files. With a map instance, a user can request a specific projectile/target/evaluation and the map instance will return the requested protare.

Beck, Bret↗

2018 fourth quarter report to NA-22 on Particle Classifier

This was the final quarter of the third and final year of this project. The team prepared and submitted this project’s final report to NA-22. Work during this quarter included responding to reviewer requests for the unsupervised statistical model paper for the American Statistical Association journal, and completing and submitting the paper about the semi-supervised statistical model to NIMA. We received the report from our North Carolina State University collaborators from the NA-22-sponsored CNEC Consortium, Professor Wilson and student Allen. The report describes their investigation of Dirichlet Process (DP) Gaussian Mixture Models based on pulse shape data from this project. The report is an appendix to this project’s final report, and may be converted into a journal paper in the coming year. Work was performed on the user interface to the Struck firmware. The project team submitted a draft workplan to NA-22 regarding additional work to diffuse improved PSD methods through the NA-22 fast neutron detection community.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Interconnection Cost Analysis in ISO-New England

Electric transmission system operators (ISOs, RTOs, or utilities) require new large generators seeking to connect to the grid to undergo a series of impact studies before they can be built. This process establishes what new transmission equipment or upgrades may be needed before a project can connect to the system and assigns the costs of that equipment. Berkeley Lab has collected interconnection cost data for 194 projects in New England from interconnection studies performed between 2010 and 2021. Project-level cost summary data are available for download on this page. We find: -Interconnection costs have grown over time, especially for projects that withdraw. -Interconnection costs are highest for onshore wind, followed by solar and storage. Natural gas and offshore wind projects tend to cost less to interconnect, in comparison. -Economies of scale exist for solar and possibly storage projects, but not for other resource types. -Wind and solar projects requesting capacity network resource interconnection service have higher interconnection costs, despite being evaluated using the same interconnection standard in the analyzed studies. -Low and high interconnection costs can be found throughout the ISO-NE footprint. -Costs are split fairly evenly between investments at the point of interconnection and within the broader network for active and withdrawn projects, while complete projects incur most costs at the point of interconnection.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Comparison of PASCAL and FORTRAN for solving problems in the physical sciences

The paper compares PASCAL and FORTRAN for problem solving in the physical sciences, due to requests NASA has received to make PASCAL available on the Numerical Aerodynamic Simulator (scheduled to be operational in 1986). PASCAL disadvantages include the lack of scientific utility procedures equivalent to the IBM scientific subroutine package or the IMSL package which are available in FORTRAN. Advantages include a well-organized, easy to read and maintain writing code, range checking to prevent errors, and a broad selection of data types. It is concluded that FORTRAN may be the better language, although ADA (patterned after PASCAL) may surpass FORTRAN due to its ability to add complex and vector math, and the specify the precision and range of variables.

Watson, V. R.↗

Tiled WMS/KML Server V2

This software is a higher-performance implementation of tiled WMS, with integral support for KML and time-varying data. This software is compliant with the Open Geospatial WMS standard, and supports KML natively as a WMS return type, including support for the time attribute. Regionated KML wrappers are generated that match the existing tiled WMS dataset. Ping and JPG formats are supported, and the software is implemented as an Apache 2.0 module that supports a threading execution model that is capable of supporting very high request rates. The module intercepts and responds to WMS requests that match certain patterns and returns the existing tiles. If a KML format that matches an existing pyramid and tile dataset is requested, regionated KML is generated and returned to the requesting application. In addition, KML requests that do not match the existing tile datasets generate a KML response that includes the corresponding JPG WMS request, effectively adding KML support to a backing WMS server.

Plesea, Lucian↗

CometQuest: A Rosetta Adventure

This software is a higher-performance implementation of tiled WMS, with integral support for KML and time-varying data. This software is compliant with the Open Geospatial WMS standard, and supports KML natively as a WMS return type, including support for the time attribute. Regionated KML wrappers are generated that match the existing tiled WMS dataset. Ping and JPG formats are supported, and the software is implemented as an Apache 2.0 module that supports a threading execution model that is capable of supporting very high request rates. The module intercepts and responds to WMS requests that match certain patterns and returns the existing tiles. If a KML format that matches an existing pyramid and tile dataset is requested, regionated KML is generated and returned to the requesting application. In addition, KML requests that do not match the existing tile datasets generate a KML response that includes the corresponding JPG WMS request, effectively adding KML support to a backing WMS server.

Leon, Nancy J.↗

WIPP PA Sensitivity Studies in Support of CRA-2014 Completeness Determination and Compliance Decision - 18209

The Waste Isolation Pilot Plant (WIPP) has been developed by the U.S. Department of Energy (DOE) for the geologic (deep underground) disposal of transuranic (TRU) waste. Containment of TRU waste at the WIPP is regulated by the U.S. Environmental Protection Agency (EPA). The DOE demonstrates compliance with the containment requirements by means of performance assessment (PA) calculations. WIPP PA calculations estimate the probability and consequence of potential radionuclide releases from the repository to the accessible environment for a regulatory period of 10,000 years after facility closure. Since TRU waste was first received at the WIPP in 1999, compliance recertification applications (CRAs) have been required by the EPA on five-year cycle. The latest CRA (CRA-2014) was submitted by the DOE to the EPA in 2014. As part of the application, a formal set of PA calculations (CRA-2014 PA) was performed and results were documented in detail. The CRA-2014 PA incorporated several parameter updates based on new data, as well as the implementation of a different model for panel closures, barriers planned for the opening of each waste panel. The results presented as part of the CRA-2014 showed via the required complementary cumulative distribution function (CCDF) release curves that the estimated releases were within compliance limits. As part of their process for reviewing the completeness of the CRA-2014 [1], the EPA formally requested that the DOE perform sensitivity studies based on EPA-requested changes to model parameters. The DOE performed and documented the results of three sensitivity studies described below: CRA14-SEN2 [2], CRA14-SEN3 [3], and CRA14-SEN4 [4]. In each case, the new analysis results were compared to CRA- 2014 PA (CRA14) results to determine the impact of the EPA-requested changes. CRA14-SEN2: the application of EPA-requested modified parameters in the operations and experimental (non-waste) areas of the repository to simulate an accelerated (instantaneous) creep closure, the inclusion of capillary pressure effects on relative permeability, and an increase in initial/residual brine saturation and residual gas saturation. The modifications to the repository model resulted in increased pressures and decreased brine saturations in waste areas and increased pressures and brine saturations in the operations and experimental areas. However, the overall effects on total high-probability mean releases from the repository were entirely insignificant. It was concluded that the modeling assumptions associated with the operations and experimental areas of the repository have an insignificant effect on the prediction of total releases from the repository and/or adequacy of the current (CRA14) model to demonstrate compliance with the regulatory limits. CRA14-SEN3: the application of EPA-requested modified parameters in the panel closure areas and operations and experimental (non-waste) areas of the repository to simulate an accelerated (instantaneous) creep closure, the inclusion of capillary pressure effects on relative permeability, and an increase in initial/residual brine saturation and residual gas saturation. The modifications to the repository model predominantly result in increased pressures and decreased brine saturations in waste areas, increased pressures and brine saturations in the operations and experimental areas, and decreased brine and gas flows across all panel closures. The pressure increases in repository waste regions yielded slightly decreased brine saturations (on average) in those areas. However, the overall effects on total high-probability mean releases from the repository are entirely insignificant. It was concluded that the modeling assumptions made for this sensitivity study which were associated with the panel closures and north end areas of the repository have only a small effect on the prediction of total releases from the repository and/or adequacy of the current (CRA14) model to demonstrate compliance with the regulatory limits. CRA14-SEN4: the application of several changes to the current WIPP PA model (CRA14), including: parameter changes, use of an updated code, and a revised computational grid for the BRAGFLO code. The modifications to the repository model resulted in increased releases in all primary release mechanisms. The impacts of each EPA-requested change to CRA14 were analyzed with respect to each release mechanism in the CRA14-SEN4 study. Overall, total high-probability predicted mean releases from the repository were increased by about 15%. Total low-probability predicted mean releases were increased by about 107%. It was concluded that the EPA-requested changes to the CRA14 result in increases to the predicted total releases from the repository. However, releases calculated in the CRA14-SEN4 analysis remained below regulatory limits, demonstrating continued compliance of the WIPP. In January 2017, the EPA determined that CRA-2014 was complete and then began a technical evaluation of CRA-2014 to determine whether the WIPP continued to comply with the radiation protection standards for disposal. During their evaluation, the EPA utilized the sensitivity study results to inform their ultimate determination in July 2017 that the WIPP continues to comply with regulatory standards. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Measurements of the apparent thermal conductivity of multi-layer insulation between 20 K and 90 K

NASA has the need to efficiently store cryogenic propellants in space for long periods of time. One method to improve storage efficiency is to use multi-layer insulation (MLI), a technique that minimizes the boiling rate due to radiation heat transfer. Typically, the thermal performance of MLI is determined by measuring the rate of evaporation of liquid nitrogen from a calibrated cryostat. The main limitation with this method is that testing conditions are restricted by the boiling temperature of the LN{sub 2}, which may not match the requirements of the application. The Multi-Layer Insulation Thermal Conductivity Experiment (MIKE) at the National High Magnetic Field Laboratory is capable of measuring the effective thermal conductivity of MLI at variable boundary temperatures. MIKE uses cryo-refrigerators to control boundary temperatures in the calorimeter and a calibrated thermal link to measure the heat load. To make the measurements requested by NASA, MIKE needed to be recalibrated for the 20 K to 90 K range. Also, due to the expectation of a lower heat transfer rate, the heat load support rod material was changed to one with a lower thermal conductivity to ensure the temperature difference seen on the cold rod could be measurable at the estimated heat load. Presented are the alterations to MIKE including calibration data and heat load measurements on new load-bearing MLI supplied by NASA.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Analyzing a Five-Year Failure Record of a Leadership-Class Supercomputer

Extreme-scale computing systems are required to solve some of the grand challenges in science and technology. From astrophysics to molecular biology, supercomputers are an essential tool to accelerate scientific discovery. However, large computing systems are prone to failures due to their complexity. It is crucial to develop an understanding of how these systems fail to design reliable supercomputing platforms for the future. This paper examines a five-year failure and workload record of a leadership-class supercomputer. To the best of our knowledge, five years represents the vast majority of the lifespan of a supercomputer. This is the first time such analysis is performed on a top 10 modern supercomputer. We performed a failure categorization and found out that: i) most errors are GPU-related, with roughly 37% of them being double-bit errors on the cards; ii) failures are not evenly spread across the physical machine, with room temperature presumably playing a major role; and iii) software errors of the system bring down several nodes concurrently. Our failure rate analysis unveils that: i) the system consistently degrades, being at least twice as reliable at the beginning, compared to the end of the period; ii) Weibull distribution closely fits the mean-time-between-failure data; and iii) hardware and software errors show a markedly different pattern. Finally, we correlated failure and workload records to reveal that: i) failure and workload records are weakly correlated, except for certain types of failures when segmented by the hours of the day; ii) several categories of failures make jobs crash within the first minutes of execution; and iii) a significant fraction of failed jobs exhaust the requested time with a disregard of when the failure occurred during execution.

Rojas, Elvis↗

Production of Salable Rare Earths Products from Coal and Coal Byproducts in the U.S. Using Advanced Separation Processes (Final Technical Report)

The entirety of the report that follows this brief Executive Summary Chapter is the product of a Funding Announcement by the US Department of Energy (DOE), Office of Fossil Energy, originally issued 09/28/2016, otherwise known as Funding Opportunity Number: DE-FOA-0001627, under the title of “Production of Rare Earth Elements from Domestic U.S. Coal and Coal By-Products” The solicitation was subsequently amended several times ending in amendment 000005. Ultimately a consortium designated “Minerals Refining and Rare Earth Consortium” (to which many of the remaining participants recited in this report joined) filed a proposal on December 8, 2016. On June 9, 2017, the contracting office of the US DOE, National Energy Technology Laboratory (NETL), alerted Dr. Keim, the Authorized Representative of the December 08, 2016, proposal, that the consortium proposal had been selected. In summary, this report presents the results of the efforts in meeting the stated project objectives as outlined in DE-FOA-0001627 to wit: “The main objective of the proposed work is to design and construct a demonstration plant that can extract rare earth elements (REEs) from domestic U.S. coal and coal by-products. The plant will produce salable rare earth elements and intermediates, including at a minimum three individual REEs (preferably heavy rare earths) at 90-99% purities, with output capacities in excess of 10 pounds per day of composite rare earth products (reported as oxides). In addition, the plant will produce high value premium solid fuels, magnetite and other materials to increase the economic viability of the plant and to create jobs. If successful, the proposed work will help develop a domestic supply chain of the critical materials that are essential for the development of renewable energy resources, high-tech industries and a strong national defense.” The principal investigators immediately launched the tasks outlined in the Statement of Project Objectives (SOPO) in accordance to its Project Management Plan (PMP) based on their collective knowledge of the subject matter and the expectations generated by preliminary laboratory results. Events and circumstances related in part to the vagaries of the coal mining, processing, and marketing industry triggered a series of carefully deliberated step-wise transitions from the original Lower Kittanning coal source in West Virginia to an ultimate stopping point with the Fire Clay Seam (Hazard No. 4) rejects from Blue Diamond Coal Company in Kentucky (Operated by Blackhawk Mining LLC). These transitional steps are discussed in substantial detail in the body of this report. Notably, substantial data of potential future significance, both in terms of sample collection, processing, and testing, were collected in the process. Unfortunately, as reported in the Techno-Economic Chapter of this report, none of these efforts resulted in an anticipated economically viable venture. Thus, the principals associated with this project elected not to transition into a “Pilot Plant” operation. A proposal for funding that pilot plant was therefore not requested. The outcome of this initiative under DE-FOA-0001627 notwithstanding, the following portions of this Executive Summary outline the activities of the investigators. That said, the reader is encouraged to examine the main body of this report in which each chapter is assembled as a free-standing product, complete with Table of Contents, for practical and easy reference purposes.

01 COAL, LIGNITE, AND PEAT↗

Space shuttle SRM interim contract, part 1

Essential studies and analyses required to integrate the SRM into the booster and overall space shuttle system. Emphasis was placed on the case, nozzle, insulation, and propellant components with resulting performance, weight, and structural load characteristics being generated. Effort conducted during the time period of this contract included studies, analyses, planning, and preliminary design activities. Technical requirements identified in the SRM Project Request for Proposal No. 8-1-4-94-98401 and Thiokol's proposed SRM design (designated Configuration 0) established the basis for this effort. The requirements were evaluated jointly with MSFC and altered where necessary to incorporate new information that evolved after issuance of the RFP and during the course of this interim contract. Revised water impact loads and load distributions were provided based on additional model test data and analytical effort conducted by NASA subsequent to the RFP release. Launch pad peaking loads into the SRM aft skirt were provided which also represented a change from RFP requirements. A modified SRM/External Tank (ET) attachment configuration with new structural load data was supplied by NASA, and direction was received to include a 2 percent inert weight contingency.

Source record↗

Development of a shuttle recovery Commercial Materials Processing in Space (CMPS) program

The work performed has covered the following tasks: update commercial users requirements; assess availability of carriers and facilities; shuttle availability assessment; development of optimum accommodations plan; and payload documentation requirements assessment. The results from the first four tasks are presented. To update commercial user requirements, contacts were made with the JEA and CCDS partners to obtain copies of their most recent official flight requests. From these requests the commercial partners' short and long range plans for flight dates, flight frequency, experiment hardware and carriers was determined. A 34 by 44 inch chart was completed to give a snapshot view of the progress of commercialization in space. Further, an assessment was made of the availability of carriers and facilities. Both existing carriers and those under development were identified for use by the commercial partners. A data base was compiled to show the capabilities of the carriers. A shuttle availability assessment was performed using the primary and secondary shuttle manifests released by NASA. Analysis of the manifest produced a flight-by-flight list of flight opportunities available to commercial users. Using inputs from the first three tasks, an Optimum Accommodations Plan was developed. The Accommodation Plan shows the commercial users manifested by flight, the experiment flown, the carrier used and complete list of commercial users that could not be manifested in each calendar year.

Source record↗

Method and apparatus for spatially variable rate application of agricultural chemicals based on remotely sensed vegetation data

Remotely sensed spectral image data are used to develop a Vegetation Index file which represents spatial variations of actual crop vigor throughout a field that is under cultivation. The latter information is processed to place it in a format that can be used by farm personnel to correlate and calibrate it with actually observed crop conditions existing at control points within the field. Based on the results, farm personnel formulate a prescription request, which is forwarded via email or FTP to a central processing site, where the prescription is prepared. The latter is returned via email or FTP to on-side farm personnel, who can load it into a controller on a spray rig that directly applies inputs to the field at a spatially variable rate.

Hood, Kenneth Brown↗

Method and system for spatially variable rate application of agricultural chemicals based on remotely sensed vegetation data

Remotely sensed spectral image data are used to develop a Vegetation Index file which represents spatial variations of actual crop vigor throughout a field that is under cultivation. The latter information is processed to place it in a format that can be used by farm personnel to correlate and calibrate it with actually observed crop conditions existing at control points within the field. Based on the results, farm personnel formulate a prescription request, which is forwarded via email or FTP to a central processing site, where the prescription is prepared. The latter is returned via email or FTP to on-side farm personnel, who can load it into a controller on a spray rig that directly applies inputs to the field at a spatially variable rate.

Hood, Kenneth Brown↗

DOE CESER 6 GHz Interference Study

DOE CESER has sponsored Idaho National Laboratory (INL) to conduct an objective and independent study of potential 6 GHz interference from outdoor operation of unlicensed devices in the 6 GHz band on fixed service (FS) microwave communication links operated by electrical sector incumbents in that band. INL is collaborating with University of Notre Dame (UND), Electric Power Research Institute (EPRI), Lockard & White, Southern Company, and AT&T, to gather data with real-world 6 GHz interference experiments and identify (1) the potential for interference from unlicensed devices and (2) the interference necessary to cause harm to the incumbents. In addition to the functional assessment, a security assessment of the FCC mandated Automatic Frequency Coordination (AFC) System to regulate use of unlicensed 6 GHz standard power devices is also being conducted. A major objective is to create a science-based and defensible methodology used to produce the necessary data and to derive objective conclusions. This proven methodology can then be used to produce objective data and conclusions for other spectrum bands with similar incumbent uses including 4.4 – 4.9 GHz and 7.125 – 7.4 GHz, identified in the reconciliation bill that was adopted on July 4, 2025, as well as the National Spectrum Strategy discussions that are ongoing. This report contains 6 GHz field experiments and findings in the following real-world scenarios with commercial unlicensed standard power (SP) 6 GHz devices regulated by Automated Frequency Coordination (AFC): • University of Notre Dame (UND) Stadium with a capacity of 80,000 spectators, where Wi-Fi operating in 6 GHz has been deployed recently • Southern Company 6 GHz FS microwave link between Columbus and Fortson, Georgia Following are the following key findings from this study. 1. The AFC is under-protective of FS when line-of-sight exists along the path centerline. Data collected at Southern’s 6 GHz fixed link site shows significant erosion of as much as 21.4-24.4 dB of under-protection that can lead to potential service degradation under typical operating conditions. This first key finding is most likely the result of erroneous use of the RF propagation model. INL will collaborate with EPRI and the AFC Functional Requirements Working Group to submit a change request to the WinnForum TS-1014 standard towards correct use of the propagation model by the AFC. 2. There is additive interference effect of about 3 dB from nearly equal power interferers measured from simultaneous operation of two SP AP's operating co-channel with the FS receive from different locations along the path. This second key finding should be used to add the impact of additive interference of operation of multiple APs in the same geographical area, to the next generation of AFCs. INL will collaborate with FCC on the need for the AFC to consider additive interference. We also recommend that additional experiments are conducted on 6 GHz spectrum interference to further improve the AFC operation as the number of outdoor Wi-Fi devices continues to increase. These proposed steps and recommendations will make the co-existence of the incumbents and the 6 GHz outdoor Wi-Fi providers possible without any impact on the incumbents with a win-win outcome for all.

6 GHz↗

Reducing ridesourcing empty vehicle travel with future travel demand prediction

Ridesourcing services provide alternative mobility options in several cities. Their market share has grown exponentially due to the convenience they provide. The use of such services may be associated with car-light or car-free lifestyles. However, there are growing concerns regarding their impact on urban transportation operations performance due to empty, unproductive miles driven without a passenger (commonly referred to as deadheading). This paper is motivated by the potential to reduce deadhead mileage of ridesourcing trips by providing drivers with information on future ridesourcing trip demand. Future demand information enables the driver to wait in place for the next rider’s request without cruising around and contributing to congestion. A machine learning model is employed to predict hourly and 10-minute future interval travel demand for ridesourcing at a given location. Using future demand information, we propose algorithms to (i) assign drivers to act on received demand information by waiting in place for the next rider, and (ii) match these drivers with riders to minimize deadheading distance. Real-world data from ridesourcing providers in Austin, TX (RideAustin) and Chengdu, China (DiDi Chuxing) are leveraged. Results show that this process achieves 68%–82% and 53%–60% reduction of trip-level deadheading miles for the RideAustin and DiDi Chuxing sample operations respectively, under the assumption of unconstrained availability of short-term parking. Deadheading savings increase slightly as the maximum tolerable waiting time for the driver increases. Further, it is observed that significant deadhead savings per trip are possible, even when a small percent of the ridesourcing driver pool is provided with future ridesourcing demand information.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Uncertainty in master-equation-based rate coefficient calculations

Rate coefficients are key quantities in gas phase kinetics and can be determined theoretically via master equation (ME) calculations. Rate coefficients characterize how fast a certain chemical species reacts away due to collisions into a specific product. Some of these collisions are simply transferring energy between the colliding partners, in which case the initial chemical species can undergo a unimolecular reaction: dissociation or isomerization. Other collisions are reactive, and the colliding partners either exchange atoms, these are direct reactions, or form complexes that can themselves react further or get stabilized by deactivating collisions with a bath gas. The input of MEs are molecular parameters: geometries, energies, and frequencies determined from ab initio calculations. While the calculation of these rate coefficients using ab initio data is becoming routine in many cases, the determination of the uncertainties of the rate coefficients are often ignored, sometimes crudely assessed by varying independently just a few of the numerous parameters, and only occasionally studied in detail. In this study, molecular frequencies, barrier heights, well depths, and imaginary frequencies (needed to calculate quantum mechanical tunneling) were automatically perturbed in an uncorrelated fashion. Our Python tool, MEUQ, takes user requests to change all or specified well, barrier, or bimolecular product parameters for a reaction. We propagate the uncertainty in these input parameters and perform global sensitivity analysis in the rate coefficients for the ethyl + O 2 system using state-of-the-art uncertainty quantification (UQ) techniques via Python interface to UQ Toolkit (www . sandia.gov/uqtoolkit). A total of 10,000 sets of rate coefficients were collected after perturbing 240 molecular parameters. With our methodology, sensitive mechanistic steps can be revealed to a modeler in a straightforward manner for identification of significant and negligible influences in bimolecular reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗