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Quantitative Uncertainty Analysis for Diffraction

Current software uses a least squares statistical method. For each model parameter, current software yields a point estimate and estimated standard error for each point estimate. In contrast, we have employed a Bayesian approach with sampling algorithm to provide a full posterior probability density function on each model parameter. This yields a different type of solution (probabilistic) with better fidelity. The Quantitative Uncertainty Analysis for Diffraction (QUAD) package returns a matrix of affect model parameters as a function of iteration through the MCMC analysis. QUAD is a Python code that allows for analysis of X-ray and neutron diffraction data to infer the structure of materials with quantifiable certainty. The code uses Bayesian statistics and Markov chain sampling algorithms to create posterior probability distributions on all material structure parameters that are modeled by a researcher. The statistical packages use the open source GSASII project as a library to calculate model diffraction patterns.

Fancher, ChristopherM↗

Viewfactor and Raytracing for AgriPV Modeling

View factor models are used in due diligence software to calculate rear irradiance for bifacial modules. An intermediate step in this calculation is the irradiance at the ground level, which can be leveraged for evaluating the Photo Active Radiation available for crops in Agrivoltaic setups. This paper presents the metrics and modifications to the model for ground irradiance study with the view factor approach, compares it to the raytracing method, and validates it with field measurements of ground irradiance. It is found that for the clearances, row-to-row setups, and tilts studied, the view factor method matches with raytracing results within 2% MBD. The comparison is performed for the nine most common agriPV configurations using high-performance computing and the NSRDB database for the whole US, with results and data made available open-source on the InSPIRE AgriPV website.

AgriPV↗

High Throughput Computational Framework of Materials Properties for Extreme Environments

This project aims to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach is to develop and integrate high throughput first-principles calculations in combination with machine learning (ML) methods, perform high throughput CALPHAD (calculations of phase diagrams) modeling, and carry out finite element method (FEM) simulations. Relevant to high temperature service in fossil power system, nickel-based superalloys such as Inconel 740 and Haynes 282 as well as the associated (Ni-Cr-Co)-Al-C-Fe-Mn-Mo-Nb-Si-Ti system, were investigated. The present framework was built on the concept of phase-based property data, in which properties of individual phases are modeled as a function of internal and external independent variables. This project established an open-source infrastructure with the following capabilities: (1) High throughput implementation of first-principles calculations at finite temperatures and variable compositions using both accurate phonon calculations and the efficient Debye model for thermodynamic properties, elastic constants, diffusion coefficients, vacancy formation, stacking and twin faults, and dislocation mobility; i.e., using the developed code DFTTK; (2) Machine learning capabilities to predict the above properties so that the number of first-principles calculations can be significantly reduced; e.g., using the developed code SIPFENN; (3) High throughput CALPHAD modeling of the above properties as a function of temperature and composition using our unique capability based on ESPEI and PyCalphad; (4) New capabilities to predict the stress-strain behavior of individual phases; and (5) New models for tensile strength prediction in common FEM software with the crystal plasticity finite element simulations (CPFEM).

, Ni-based superalloys↗

AlphaBuilding ResCommunity: A multi-agent virtual testbed for community-level load coordination

Training and validating algorithms in a simulation testbed can accelerate research and applications of optimal control of residential loads to improve energy flexibility and grid resilience. We developed an open-source simulation environment, AlphaBuilding ResCommunity, that can be used to train and validate algorithms to control a single thermostatically controlled load (TCL) or coordinate a group of TCLs. We used reduced-order models to simulate the thermodynamics of TCLs, and the parameter values were determined from the connected smart thermostat data of real households. The environment was built upon the standardized OpenAI Gym interface. Ancillary functions, such as retrieving the parameters and weather forecasts, are provided to facilitate control strategies that require predictive information. Compared with existing efforts, AlphaBuilding ResCommunity has three advantages: (1) more realistic model settings because the parameter values are identified from actual household operating data, and modelling and measurement uncertainty are considered; (2) passive thermal storage control; and (3) ease of use due to a simple software dependency and standardized interface. We demonstrated the applications of the environment by implementing a Kalman Filter and Model Predictive Control on a single TCL and a Priority-Stack-Based Control and Alternating Direction Method of Multipliers to coordinate multiple TCLs for load tracking.

Wang, Z↗

Validation Data Acquisition in HTTF during PCC Events

A validation experimental campaign was conducted in an Integral Effect Test (IET) facility of High Temperature Gas Reactors (HTGR), the High-Temperature Test Facility (HTTF) at Oregon State University (OSU). The HTTF simulates Depressurized and Pressurized Conduction Cooldowns (DCC and PCC). This campaign required the development of a new laser spectroscopic diagnostic to measure velocity in the challenging conditions of the HTTF: low speed (~1 m/s) gas flows at HTGR prototypical temperature and 1/10th pressure. This was a collaborative effort between co-PIs at The George Washington University (GW), Oregon State University (OSU), and NASA Langley Research Center. The main accomplishments of this project include the record for dynamic range for velocimetry, highest accuracy obtained with this technique, successful deployment in an IET leading to new validation matrix for CFD. These are detailed below and in manuscript appended to this executive summary. For this project, we introduced a new class of laser spectroscopic diagnostics to Thermal-Hydraulics to measure velocity of gases; furthermore, the diagnostic was demonstrated in-situ in an IET during DCC events. In such scenarios, particles used in mainstream techniques, like Particle Image Velocimetry (PIV) are not appropriate as they settle down too rapidly and also contaminate the experimental facility. Molecular tracers stay mixed within the working gas and can seed the flow in a technique called Molecular Tagging Velocimetry (MTV). In MTV a molecular tracer is photo-dissociated by a first (write) laser into radicals or molecules. The pattern created by the write laser is then interrogated with planar laser-induced fluorescence (PLIF), the read pulse(s), which are recorded with a camera. The pattern is probed and matched at two times (interval or probe time, dt), resulting in a time-of-flight velocimetry technique. This project demonstrated a new application range for MTV in gases. MTV has been extensively used for high-speed gas dynamics: molecules do not suffer from inertia associated with particles in regions of high accelerations (such as shock waves). For high-speed flows, the probe time is on the order of 0.1-10 µs. In time-of-flight techniques, the velocity is reconstructed from the recorded displacement, dx, between time interval dt: U = dx/dt. To first order, the resolution of the pattern matching is typically a (fixed) fraction of a pixel; therefore the resolution of the velocity measurement increases with dx and, for a given flow velocity, dt. For the low-speed flows of interest here, this requires long probe time, and therefore finding tracers that are stable for a long time. After an extensive literature survey we identified 6 tracers that would be suitable. We also worked with Spectra Physics to design a custom laser system that is flexible enough to probe these various tracers. The final instrument is made of 4 lasers that are integrated into a compact and movable cart to facilitate the deployment of the instrument off-site. One unique aspect of the laser system is the tunable dye laser (needed to do PLIF of the radicals). By being pumped by two Nd:YAG lasers, this laser is able to provide two pulses with any probe time (dt) for wavelengths between 200 and 900 nm with a linewidth of 3 pm. Accommodating the dual-pulse capability required customizing the pump lasers and the dye laser, making this system unique. Additionally, a custom UV-intensified CCD camera capable of frame-straddling and exposure time as short as 10 ns was acquired. More than two-third of the instrument cost (~$200k) was covered by a cost sharing from the PI’s startup funds. Of the 6 potential tracers identified, two were tested extensively (H2O and N2O) at high-temperature and elevated pressure at GW prior to conducting the tests at OSU. For both tracers, an Ar-F laser (193 nm, 10 ns, 10 mJ/pulse) photo-dissociates trace amounts (0.1 – 5% molar fraction) of the gases into OH and NO. OH is probed at 281.905 nm and NO at 226.186 nm (4-30mJ, 10 ns pulse). NO is very stable in inert environment and we could reconstruct velocities precisely with probe delay times as long at 40 ms, compared to 2 ms for OH, resulting in increased precision. Therefore, for the tests in the HTTF, N2O was selected as the final tracer and its optimal concentration was determined to be 0.5% molar. In the GW laboratory, we obtained a velocity measurement precision of 4 mm/s at conditions mimicking the HTTF tests. We also demonstrated the benefit of molecular tracers over particles and the flexibility of our instrument by continuously measuring velocity from 1000 to 0.1 m/s in a blow down test. This represents a dynamic range on velocity of 80 dB, which is unprecedented for velocimetry! Once the diagnostic was optimized, two two-week campaigns were conducted in the HTTF. This experimental campaign required numerous practical solutions to successfully and rapidly deploy this very sensitive table-top diagnostic in-situ. This was accomplished thanks to very extensive planning from all parties involved in the project. Due to constraints on availability of the HTTF, only adiabatic DCC tests were conducted. Specifically, the velocity was measured at the exit of the hot leg into the Reactor Cavity Simulation Tank (RCST). We were able to record the gas velocity associated with the air ingress for long times (up to one hour). Depending on the initial conditions (density of the gases in the Reactor Pressure Vessel and the RCST) the lock exchange lasted 30-60 s past the valve openings. Large vortices were identified within the shear layer at the interface of the cross flow. These vortices are an indication of shear-driven instability between the counter streams of different density. After the lock-exchange, a small residual flow was still present and its strength decayed exponentially. It finds its source in a buoyancy difference between the gases in both vessels due to the mixing and diffusion of the gases in the cross-over duct and the RPV lower plenum. We did not expect to capture this part of the transient, which would have been less significant (if not negligible) in the presence of a heated core; the precision of our measurement in the HTTF was 6 mm/s, which exceeded our expectations for such a complex test! Using commercial software (Fluent) we simulated the experiment with Computational Fluid Dynamic (CFD) using Reynolds Averaged Navier-Stokes (RANS) turbulence models. We were not able to accurately reproduce the shear layer instability, mixing, and diffusion captured in our experimental data, even with large 3D meshes (>10 M points). We attributed this to the inadequacy of the RANS models for the flow of interest: our experimental Reynolds number was too low and was outside the applicability range of the RANS models. Instead, we should have employed CFD with less modeling, such as Large Eddy (LES) or even Direct Numerical (DNS) simulations. Unfortunately, we did not have the computational resources to do so. Finally, it should be noted that this experimental technique holds great promises for measuring velocity in thermalhydraulics. MTV has an application domain (highlighted in the narrative) that is complimentary to more established (and simpler) techniques, such as PIV. It has attracted the attention of several thermalhydraulics researchers and sponsors to measure velocity in harsh environments. The spectroscopic nature of this technique also enables to expand it to measure temperature and concentration simultaneously to velocity. In lieu of a narrative, 4 detailed journal publications are appended to this executive summary to describe the various development and accomplishments during this project. They include 2 published manuscripts (Experiments in Fluids and Measurement Science and Technology), and two invited contributions following the NURETH-17 conference (Nuclear Science and Technology). Our current Nuclear Engineering and Design draft is not included at this time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Geospatial Capabilities to Couple Hazard and Social Vulnerability Data in Water Distribution Criticality Analysis

A resilience analysis of a water distribution system is greatly enhanced by the integration of up-to-date geospatial data describing the water system, hazards, and surrounding community. The Water Network Tool for Resilience (WNTR), an open-source Python package designed to simulate and analyze the resilience of water distribution systems, was recently updated to incorporate geographic information system (GIS) data into the resilience analysis. This paper describes the GIS capabilities and includes a case study using the drinking water distribution system model for a large city in Pennsylvania. The case study focuses on potential pipe damage from landslides and on pipes that are particularly difficult to repair. The analysis couples data on hazards, social vulnerability, and the location of emergency services to identify and prioritize high-impact critical infrastructure for mitigation. Results demonstrate that pipes can be prioritized for mitigation based on water shortage and vulnerable populations that are affected. In conclusion, the methods can be adopted for general use and are available as part of the WNTR software.

GIS, landslide↗

CALPHAD Uncertainty Quantification and TDBX

CALPHAD uncertainty quantification (UQ) is the foundation of materials design with quantified confidence. We report a framework and software packages to enable CALPHAD UQ assessment and calculation using commercial CALPHAD software (Thermo-Calc). This Bayesian inference framework is coupled with a Markov chain Monte Carlo algorithm to establish uncertainty traces with a given thermodynamic database file (TDB) and corresponding experimental data points. This general framework is demonstrated with the Ni–Cr binary system. The algorithm is firstly validated on synthetic data with known ground truth. Then it is applied to real experimental data to generate posterior traces. We develop a file format named TDBX, which provides a single source of truth by combining the original TDB content and the traces for each assessed Gibbs energy parameter. CALPHAD UQ calculations are performed based on the TDBX file, from which uncertainties for phase boundaries, enthalpy curves, and solidification range are collected as examples of basic design parameters. This TDBX file with corresponding scripts are made open-source. Finally, the combination of CALPHAD UQ assessments and calculations connected by TDBX supports uncertainty-assisted modeling, enabling the integrated application of modern design with uncertainty methodologies to computational materials design.

36 MATERIALS SCIENCE↗

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗

Constructing Self-Labeled Materials Imaging Datasets from Open Access Scientific Journals with EXSCLAIM!

Due to recent improvements in image resolution and acquisition speeds, materials microscopy is experiencing an explosion in imaging data. Yet, despite the volume of images generated, the overall accessibility landscape is highly fragmented, as researchers who do release images to the public, often only do so as snapshots of their larger private dataset in context of scientific journal publications. The effort to automatically consolidate images and descriptive information from web-based platforms has garnered broad attention from the computer vision, language technologies, and chemistry/materials informatics communities. However, these methods are problematic for scientific figures because over 30% of figures are compound in nature, and it is the individual images themselves, paired with relevant context, that are necessary for construction a proper labeled dataset. To this end, we outline in this paper the design of a software pipeline for the automatic EXtraction, Separation, and Caption-based natural Language Annotation of IMages from scientific figures (EXSCLAIM!). Successful consolidation of materials imaging across literature sources will enhance navigation and searchability of materials microscopy images for both novice and experienced researchers, as well as establish the framework necessary for users to search by images, text, or some combination of both.

36 MATERIALS SCIENCE↗

Synthetic Biology PacBio/JAWS QC Analysis (PBJ) v3.0

This software was designed as a sequence validation tool for the assembly of synthetic constructs. It analyzes FASTQ files against a list of reference sequences, combining the results from eight sequencing libraries to generate a summary, and the files needed to view the results in the Integrative Genomics Viewer (IGV) application for manual verification. This was developed for FASTQ files generated by PacBio sequencing, but could be used on any FASTQ files that do not have paired end reads. It can be used to analyze one - eight libraries at a time, and assumes that each construct sequence in the reference will be in each pool, however, this is not a requirement. This is used to identify which libraries of pooled sequences contains a perfect match, or fixable match to the reference file. This pipeline uses many freely available open source libraries, the value added is that in our application the steps of the pipeline are defined in Workflow Description Language (WDL) and run through the Cromwell workflow engine in Docker containers, for easy distribution and set up, as well as the user friendly html summary that is generated.

Simirenko, Lisa↗

Dynamic analysis environment for nuclear forensic analyses

We report a Dynamic Analysis Environment (DAE) software package is introduced to facilitate group inclusion/exclusion method testing, evaluation and comparison for pre-detonation nuclear forensics applications. Employing DAE, the multivariate signatures of a questioned material can be compared to the signatures for different, known groups, enabling the linking of the questioned material to its potential process, location, or fabrication facility. Advantages of using DAE for group inclusion/exclusion include built-in query tools for retrieving data of interest from a database, the recording and documentation of all analysis steps, a clear visualization of the analysis steps intelligible to a non-expert, and the ability to integrate analysis tools developed in different programming languages. Two group inclusion/exclusion methods are implemented in DAE: principal component analysis, a parametric feature extraction method, and k nearest neighbors, a nonparametric pattern recognition method. Spent Fuel Isotopic Composition (SFCOMPO), an open source international database of isotopic compositions for spent nuclear fuels (SNF) from 14 reactors, is used to construct PCA and KNN models for known reactor groups, and 20 simulated SNF samples are utilized in evaluating the performance of these group inclusion/exclusion models. For all 20 simulated samples, PCA in conjunction with the Q statistic correctly excludes a large percentage of reactor groups and correctly includes the true reactor of origination. As a result, employing KNN, 14 of the 20 simulated samples are classified to their true reactor of origination.

97 MATHEMATICS AND COMPUTING↗

The Terrestrial Biosphere Model Farm

Model Intercomparison Projects (MIPs) are fundamental to our understanding of how the land surface responds to changes in climate. However, MIPs are challenging to conduct, requiring the organization of multiple, decentralized modeling teams throughout the world running common protocols. We explored centralizing these models on a single supercomputing system. We ran nine offline terrestrial biosphere models through the Terrestrial Biosphere Model Farm: CABLE, CENTURY, HyLand, ISAM, JULES, LPJ-GUESS, ORCHIDEE, SiB-3, and SiB-CASA. All models were wrapped in a software framework driven with common forcing data, spin-up, and run protocols specified by the Multi-scale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP) for years 1901–2100. We ran more than a dozen model experiments. We identify three major benefits and three major challenges. The benefits include: (a) processing multiple models through a MIP is relatively straightforward, (b) MIP protocols are run consistently across models, which may reduce some model output variability, and (c) unique multimodel experiments can provide novel output for analysis. The challenges are: (a) technological demand is large, particularly for data and output storage and transfer; (b) model versions lag those from the core model development teams; and (c) there is still a need for intellectual input from the core model development teams for insight into model results. A merger with the open-source, cloud-based Predictive Ecosystem Analyzer (PEcAn) ecoinformatics system may be a path forward to overcoming these challenges.

54 ENVIRONMENTAL SCIENCES↗

Integrating ytopt and libEnsemble to autotune OpenMC

Ytopt is a Python machine-learning-based autotuning software package developed within the ECP PROTEAS-TUNE project. The ytopt software adopts an asynchronous search framework that consists of sampling a small number of input parameter configurations and progressively fitting a surrogate model over the input-output space until exhausting the user-defined maximum number of evaluations or the wall-clock time. libEnsemble is a Python toolkit for coordinating workflows of asynchronous and dynamic ensembles of calculations across massively parallel resources developed within the ECP PETSc/TAO project. libEnsemble helps users take advantage of massively parallel resources to solve design, decision, and inference problems and expands the class of problems that can benefit from increased parallelism. In this paper we present our methodology and framework to integrate ytopt and libEnsemble to take advantage of massively parallel resources to accelerate the autotuning process. Specifically, we focus on using the proposed framework to autotune the ECP ExaSMR application OpenMC, an open source Monte Carlo particle transport code. OpenMC has seven tunable parameters some of which have large ranges such as the number of particles in-flight, which is in the range of 100,000 to 8 million, with its default setting of 1 million. Setting the proper combination of these parameter values to achieve the best performance is extremely time-consuming. Therefore, we apply the proposed framework to autotune the MPI/OpenMP offload version of OpenMC based on a user-defined metric such as the figure of merit (FoM) (particles/s) or energy efficiency energy-delay product (EDP) on Crusher at Oak Ridge Leadership Computing Facility. In conclusion, the experimental results show that we achieve the improvement up to 29.49% in FoM and up to 30.44% in EDP.

Autotuning↗

A Scalable HPC Insider Threat Monitoring System

Cyber Equations, Inc. is reporting on the results of its DOE SBIR Phase I project for the development of a Scalable HPC Insider Threat Monitoring System. This final report to the Department of Energy for Task DE-FOA-0001618 covers the period from 02/21/2017 to 02/20/2018 and summarizes the larger research accomplishments, which can be divided in theoretical and laboratory experiments. One of the many challenges for the U.S. Department of Energy (DOE) is the support of the high-performance computing (HPC) centers while providing quality information services, strategic vision, leadership, technical expertise, and capabilities necessary to enable the DOE to deliver effective, efficient, economical, and secure HPC services. In order to realize a secure DOE laboratory enterprise, DOE facilities operations must counter a wide range of cyber insider threats, from unsophisticated adversaries up to advanced, nation state sponsored actors. The DOE laboratories also presents an enormous insider attack surface of an ever-growing number of computers, networks, and devices all running a myriad of software. In addition, the DOE laboratories are connected to a variety of external organizations which multiplies the possibility of insider threat. During this SBIR project Cyber Equations developed a strategic combination of supervised and unsupervised machine learning techniques to control scale and classify whether entities, such as hosts, actors, or documents, are showing suspicious insider behavior. We conducted experiments using real cyber data to show that changes in observable behavior (e.g., changes in outbound traffic patterns) are indicative of attacks executing (e.g., insiders exfiltrating data, bots calling home, or an attack spreading). The features and methods we use, have been used in the anomaly detection research and development community for a significant amount of time and robust implementations are openly available. K-Means clustering, Decision Trees, and Support Vector Machine based classifiers are readily available through the R language and open source H20 machine learning framework. The Cyber Equations approach is novel in its use of these classifiers combined with Hadoop based parallel processing technology. The five stages of processing used by CyberInsider improve scalability and reduce the high number of false positives normally associated with network anomaly detection. In summary, the Cyber Equations has successfully accomplished all of its Phase I tasks and demonstrated the feasibility of the Insider Threat Monitoring System.

97 MATHEMATICS AND COMPUTING↗

Risk-based area of review estimation in overpressured reservoirs to support injection well storage facility permit requirements for CO 2 storage projects

This paper by the Energy & Environmental Research Center presents a workflow and modeling approach for delineating a risk-based area of review (AOR) to support a U.S. Environmental Protection Agency (EPA) Class VI permit for a carbon dioxide (CO 2 ) storage project. The approach combines semianalytical solutions for estimating formation fluid leakage through a hypothetical leaky wellbore with the results of numerical reservoir simulations to define the AOR. The modeling utilizes 1) semianalytical solutions from the peer-reviewed literature for formation fluid leakage through abandoned wellbores by Raven (1990) and Avci (1994), 2) a FORTRAN model compiled and described in Cihan et al. (2011, 2012) called ASLMA (Analytical Solution for Leakage in Multilayered Aquifers), and 3) a computational framework for estimating a risk-based AOR first proposed by Oldenburg et al. (2014, 2016). Therefore, the approach builds upon well-established research and underlying hydrogeological principles that have been upheld for nearly three decades. Moreover, the ASLMA model has been broadly applied to an array of storage projects. The work presented herein extends these earlier works using a custom wrapper written in the software environment, R (R Core Team, 2020), which was developed to perform multiple runs of the ASLMA model using given ranges for one or more input parameters. In addition, the current work simulates the pressure buildup within the storage reservoir in response to CO 2 injection using a compositional simulator to better accommodate the temporospatial evolution of pressure buildup within the storage reservoir that is more accurately modeled using a heterogeneous geologic model and a compositional simulator that accounts for the multiphase interactions. The workflow is demonstrated using a case study for a 180,000-metric-ton-per-year storage project located in the PCOR (Plains CO 2 Reduction) Partnership region. For the storage project evaluated here, under the scenario where the leaky wellbore is open to a saline aquifer (thief zone) between the overlying seal (cap rock) and the underground sources of drinking water (USDW), the risk-based AOR essentially collapses to the areal extent of the CO 2 plume in the storage reservoir because the pressure buildup in the storage reservoir beyond the CO 2 plume is insufficient to drive formation fluids up a hypothetical leaky wellbore into the USDW. However, even under the conservative assumption that the leaky wellbore is not open to a thief zone, beyond the areal extent of the CO 2 plume, the incremental leakage is less than 400 m 3 over 20 years, which represents ~0.0001% or less of the total volume of water contained within the USDW rock volume. As discussed in the text, the threshold criterion for defining the risk-based AOR is site-specific and should be informed by the results of the sensitivity analysis and available site characterization data. The approach outlined in this paper is designed to be protective of USDWs and, therefore, comply with the Safe Drinking Water Act requirements and provisions for the U.S. EPA Class VI Underground Injection Control (UIC) Program (Class VI Rule) and North Dakota Administrative Code Chapter 43-05-01.

54 ENVIRONMENTAL SCIENCES↗

pynucastro: A Python Library for Nuclear Astrophysics

We describe pynucastro 2.0, an open-source library for interactively creating and exploring astrophysical nuclear reaction networks. We demonstrate new methods for approximating rates and use detailed balance to create reverse rates, show how to build networks and determine whether they are appropriate for a particular science application, and discuss the changes made to the library over the past few years. Finally, we demonstrate the validity of the networks produced and share how we use pynucastro networks in simulation codes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Blackcomb: Hardware-Software Co-design for Non-Volatile Memory in Exascale Systems

Summary of technical results of Blackcomb Memory Devices We explored various different memory technologies (STTRAM, PCRAM, FeRAM, and ReRAM). The progress can be classified into three categories, below. Modeling and Tool Releases Various modeling tools have been developed over the last decade to help in the design of SRAM or DRAM-based memory hierarchies. To explore new design opportunities that NVM technologies can bring to the designers, we have developed similar high-level models for NVM, including PCRAMsim [Dong 2009], NVSim [Dong 2012], and NVMain [Poremba 2012]. NVSim is a circuit-level model for NVM performance, energy, and area estimation, which supports various NVM technologies, including STT-RAM, PCRAM, ReRAM, and legacy NAND Flash. NVSim is successfully validated against industrial NVM prototypes, and it is expected to help boost architecture-level NVM-related studies. On the other side, NVMain is a cycle accurate main memory simulator designed to simulate emerging nonvolatile memories at the architectural level. We have released these models as open source tools and provided contiguous support to them. We also proposed PS3-RAM, which is a fast, portable and scalable statistical STT-RAM reliability analysis model [Wen 2012]. Design Space Exploration and Optimization With the support of these models, we explore different device/circuit optimization techniques. For example, in [Niu 2012a] we studied the power reduction technique for the application of ECC scheme in ReRAM designs and proposed to use ECC code to relax the BER (Bit Error Rate) requirement of a single memory to improve the write energy consumption and latency for both 1T1R and cross-point ReRAM designs. In [Xu 2011], we proposed a methodology to design STT-RAM for different optimization goals such as read performance, write performance and write energy by leveraging the trade-off between write current and write time of MTJ. We also studied the tradeoffs in building a reliable crosspoint ReRAM array [Niu 2012b]. We have conducted an in depth analysis of the circuit and system level design implications of multi-layer cross-point Resistive RAM (MLCReRAM) from performance, power and reliability perspectives [Xu 2013]. The objective of this study is to understand the design trade-offs of this technology with respect to the MLC Phase Change Memory (MLCPCM).Our MLC ReRAM design at the circuit and system levels indicates that different resistance allocation schemes, programming strategies, peripheral designs, and material selections profoundly affect the area, latency, power, and reliability of MLC ReRAM. Based on this analysis, we conduct two case studies: first we compare MLC ReRAM design against MLC phase-change memory (PCM) and multi-layer cross-point ReRAM design, and point out why multi-level ReRAM is appealing; second we further explore the design space for MLC ReRAM. Architecture and Application We explored hybrid checkpointing using phase-change memory for future exascale systems [Dong 2011] and showed that the use of nonvolatile memory for local checkpointing significantly increases the number of faults covered by local checkpoints and reduces the probability of a global failure in the middle of a global checkpoint to less than 1%. We also proposed a technique called i2WAP to mitigate the write variations in NVM-based last-level cache for the improvement of the NVM lifetime [Wang 2013]. Our wear leveling technique attempts to work around the limitations of write endurance by arranging data access so that write operations can be distributed evenly across all the storage cells. During our intensive research on fault-tolerant NVM design, we found that ECC cannot effectively tolerate hard errors from limited write endurance and process imperfection. Therefore, we devised a novel Point and Discard (PAD) architecture in in [ 2012] as a hard-error-tolerant architecture for ReRAM-based Last Level Caches. PAD improves the lifetime of ReRAM caches by 1.6X-440X under different process variations without performance overhead in the system's early life. We have investigated the applicability of NVM for persistent memory design [Zhao 2013]. New byte addressable NVM enables fast persistent memory that allows in-memory persistent data objects to be updated with much higher throughput. Despite the significant improvement, the performance of these designs is only 50% of the native system with no persistence support, due to the logging or copy-on-write mechanisms used to update the persistent memory. A challenge in this approach is therefore how to efficiently enable atomic, consistent, and durable updates to ensure data persistence that survives application and/or system failures. We have designed a persistent memory system, called Klin, that can provide performance as close as that of the native system. The Klin design adopts a non-volatile cache and a non-volatile main memory for constructing a multi-versioned durable memory system, enabling atomic updates without logging or copy-on-write. Our evaluation shows that the proposed Kiln mechanism can achieve up to 2X of performance improvement to NVRAM-based persistent memory employing write-ahead logging. In addition, our design has numerous practical advantages: a simple and intuitive abstract interface, microarchitecture-level optimizations, fast recovery from failures, and no redundant writes to slow non-volatile storage media. The work was published in MICRO 2013 and received Best Paper Honorable Mentioned Award.

97 MATHEMATICS AND COMPUTING↗