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Scaling the Earth System Grid to 100Gbps Networks

The SC11 demonstration, titled Scaling the Earth System Grid to 100Gbps Networks, showed the ability to use underlying infrastructure for the movement of climate data over 100Gbps network. Climate change research is one of the critical data intensive sciences, and the amount of data is continuously growing. Climate simulation data is geographically distributed over the world, and it needs to be accessed from many sources for fast and efficient analysis and inter-comparison of simulations. We used a 100Gbps link connecting National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory (LBNL), Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL). In the demo, the Intergovernmental Panel on Climate Change (IPCC) Fourth Assessment Report (AR4) phase 3 of the Coupled Model Intercomparison Project (CMIP-3) dataset was staged into the memory of computing nodes at ANL and ORNL from NERSC over the 100Gbps network for analysis and visualization. In general, climate simulation data consists of relatively small and large files with irregular file size distribution in each dataset. In this demo, we addressed challenges on data management in terms of high bandwidth networks, usability of existing protocols and middleware tools, and how applications can adapt and benefit from next generation networks.

97 MATHEMATICS AND COMPUTING↗

Experimental High Energy Physics Research

This final report summarizes activities of the Florida Tech High Energy Physics group supported by DOE under grant #DE-SC0008024 during the period June 2012 – March 2015. We focused on one of the main HEP research thrusts at the Energy Frontier by participating in the CMS experiment. We were exploiting the tremendous physics opportunities at the Large Hadron Collider (LHC) and prepared for physics at its planned extension, the High-Luminosity LHC. The effort comprised a physics component with analysis of data from the first LHC run and contributions to the CMS Phase-2 upgrades in the muon endcap system (EMU) for the High-Luminosity LHC. The emphasis of our hardware work was the development of large-area Gas Electron Multipliers (GEMs) for the CMS forward muon upgrade. We built a production and testing site for such detectors at Florida Tech to complement future chamber production at CERN. The first full-scale CMS GE1/1 chamber prototype ever built outside of CERN was constructed at Florida Tech in summer 2013. We conducted two beam tests with GEM prototype chambers at CERN in 2012 and at FNAL in 2013 and reported the results at conferences and in publications. Principal Investigator Hohlmann served as chair of the collaboration board of the CMS GEM collaboration and as co-coordinator of the GEM detector working group. He edited and authored sections of the detector chapter of the Technical Design Report (TDR) for the GEM muon upgrade, which was approved by the LHCC and the CERN Research Board in 2015. During the course of the TDR approval process, the GEM project was also established as an official subsystem of the muon system by the CMS muon institution board. On the physics side, graduate student Kalakhety performed a Z' search in the dimuon channel with the 2011 and 2012 CMS datasets that utilized 20.6 fb⁻¹ of p-p collisions at √s = 8 TeV. For the dimuon channel alone, the 95% CL lower limits obtained on the mass of a Z' resonance are 2770 GeV for a Z' with the same standard-model couplings as the Z boson. Our student team operated a Tier-3 cluster on the Open Science Grid (OSG) to support local CMS physics analysis and remote OSG activity. As a service to the HEP community, Hohlmann participated in the Snowmass effort over the course of 2013. Specifically, he acted as a liaison for gaseous detectors between the Instrumentation Frontier and the Energy Frontier and contributed to five papers and reports submitted to the summer study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

2015 ESGF Progress Report

The Earth System Grid Federation (ESGF) is a multi-agency, international collaboration whose purpose is to develop the software infrastructure needed to facilitate and empower the study of climate change on a global scale. ESGF’s architecture employs a system of geographically distributed peer nodes that are independently administered yet united by common federation protocols and application programming interfaces. The cornerstones of its interoperability are the peer-to-peer messaging, which is continuously exchanged among all nodes in the federation; a shared architecture for search and discovery; and a security infrastructure based on industry standards. ESGF integrates popular application engines available from the open-source community with custom components (for data publishing, searching, user interface, security, and messaging) that were developed collaboratively by the team. The full ESGF infrastructure has now been adopted by multiple Earth science projects and allows access to petabytes of geophysical data, including the Coupled Model Intercomparison Project (CMIP)—output used by the Intergovernmental Panel on Climate Change assessment reports. ESGF is a successful example of integration of disparate open-source technologies into a cohesive functional system that serves the needs of the global climate science community.

54 ENVIRONMENTAL SCIENCES↗

Experimental Validation of the Plasma Kinetic Model

Electrostatic discharge (ESD) events pose serious safety concerns for nuclear weapon handling and maintenance. Current safety analyses operate under overly conservative assumptions resulting in costly safety procedures to inadvertent discharges. Colorado School of Mines has developed a plasma kinetic model coupled with a Maxwell’s equations solver in COMSOL to address these assumptions. A spherical capacitor system was designed to measure current throughout a threshold breakdown. The results will be compared to the simulations run by CSM. This paper details the design process and preliminary results for this validation effort.

42 ENGINEERING↗

7th Annual Earth System Grid Federation Face-to-Face Conference Report

The Seventh Annual Earth System Grid Federation (ESGF) Face-to-Face (F2F) Conference held December 4–8, 2017, in San Francisco, California, USA, assembled together a collection of independently funded national and international projects comprised of government agencies, institutions, and companies dedicated to the creation, management, analysis, and distribution of extreme-scale scientific data. The purpose of the conference was to discuss sustaining and enhancing the resilient ESGF data infrastructure with friendlier tools for the expanding global scientific community—this year’s emphasis was placed on the preparedness of the Coupled Model Intercomparison Project, phase 6 (CMIP6). It also focused on new tools that fulfill important and strategic capability gaps in scientific data archiving, access, analysis, and knowledge discovery. As the Executive Committee Chair of ESGF, I would like to personally thank each of conference attendees and those who could not attend but contributed to and/or supported the development of the ESGF software stack. It is an exciting time for the ESGF consortium as we continue to grow and adjust, remaining always adaptable, motivated, and responsive to our growing base of community projects. As we move forward, our ESGF organization is confronting and addressing many changes during a time of larger national and international commitment with fewer community resources. That said, our commitment to our sponsors and the community remains strong as we continue to meet the challenges before us and bring inspired developers and the scientific community together through forums like this conference, ensuring our ESGF organization remains robust and at the cutting edge of technology.

58 GEOSCIENCES↗

Penetration Bounds For Azimuthal Slot On Infinite Cylinder With Finite Length Backing Cylindrical Cavity

We examine coupling into azimuthal slots on an infinite cylinder with a infinite length interior cavity operating both at the fundamental cavity modal frequencies, with small slots and a resonant slot, as well as higher frequencies. The coupling model considers both radiation on an infinite cylindrical exterior as well as a half space approximation. Bounding calculations based on maximum slot power reception and interior power balance are also discussed in detail and compared with the prior calculations. For higher frequencies limitations on matching are imposed by restricting the loads ability to shift the slot operation to the nearest slot resonance; this is done in combination with maximizing the power reception as a function of angle of incidence. Finally, slot power mismatch based on limited cavity load quality factor is considered below the first slot resonance.

42 ENGINEERING↗

Preliminary Primary System Thermal Fluids Analysis of a Horizontal Compact HTGR

The Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers, under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed HC-HTGR in 3 years and support its commercialization as a safe, low-cost HTGR. Argonne National Laboratory (Argonne) is collaborating on the thermal hydraulic design and analysis of the HC-HTGR reactor pressure vessel internals. The scope of this work includes ensuring the reactor is able to maintain maximum core temperatures below designated safety thresholds during normal operation, shutdown, and accident conditions. This report documents the preliminary thermal hydraulic analysis of the HC-HTGR core design performed with a 1D fluid-3D solid coupled model built using the System Analysis Module (SAM). This assembly level model was utilized to inform the core assembly design, predict the temperature distribution in the peak power assembly including the peak fuel temperature, coolant channel outlet temperatures, and graphite temperature gradients. A key result of this analysis was the determination that the peak fuel temperature remains below the safety threshold of 1250°C. Additionally, this model was used to assess the assembly coolant channel and bypass flow mass flow rate distribution. Following the assembly level analysis, attention turned to the development of a full core reduced order model to be used to predict the core wide coolant flow distribution and to model certain operational and accidental transients.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

The Austin Chalk/Eagle Ford Field Laboratory (ACEFFL)

This project, led by Texas A&M University, developed a science-based field laboratory in the Austin Chalk/Eagle Ford Shale Formation to determine the stimulated reservoir volume created by the fracturing of multiple wells. Utilizing newly developed monitoring solutions, the team delivered comprehensive high-quality field data on the extent and morphologies of productive fractures created from these wells. Advanced field monitoring was complemented by laboratory testing on cores and drill cuttings, and coupled modeling for design, prediction, calibration, and code validation. The Austin Chalk/Eagle Ford Field Laboratory (ACEFFL) was hosted by SM Energy, which provided access to the wells of opportunity.

02 PETROLEUM↗

Design, Synthesis, and Validation: Genome Scale Optimization of Energy Flux through Compartmentalized Metabolic Networks in a Model Photosynthetic Eukaryotic Microbe (Final Report)

Photosynthetic organisms have recently gained considerable attention for a role in development of renewable energy sources. Genome-enabled systems biology methodology and modeling, coupled with high throughput genome engineering strategies, present opportunities to develop sustainable and economical applications such as fuel production within the next 10 to 15 years. However, optimization of light-driven metabolism for biomass or biofuel production will require significant advances in methodological throughput as well as improvements in detailed systems biology understanding of photosynthetic processes and cellular metabolism. The ability of diatoms to thrive in upwelling-induced, periodically nutrient-rich conditions makes them the base for the world’s shortest and most energy-efficient food webs. Diatom photosynthesis is estimated to account for between 25% and 40% of the 45-50 billion tons of organic carbon fixed annually in the sea.

60 APPLIED LIFE SCIENCES↗

Continual Learning for Particle Accelerators

Particle accelerators operate under dynamically changing conditions, which often lead to data distribution drifts. These drifts pose significant challenges for Machine Learning (ML) models, which typically fail to maintain performance when faced with such non-stationary data. In particle accelerators, the primary sources of these data drifts include changes in accelerator settings and non-measured parameters such as machine degradation and environmental factors. Previous research has proposed conditional models to handle multiple beam configurations effectively; however, it is challenging to train the ML models on all possible configuration settings. Additionally, conditional models alone can not address performance degradation caused by drifts due to non-measured factors. These limitations contribute to a significant gap between ML development and its deployment in real-world operational settings. To bridge this gap, in this paper, we identify some of the key areas within particle accelerators where continual learning can help mitigate drift-induced performance degradation. In addition, we present a practical use case where a conditional Auto-Encoder model coupled with memory-based continual learning has been employed to demonstrate stable performance even when underlying data drifts.

Schram, Malachi [Thomas Jefferson National Acceler↗

Calibration of the Nonlinear Viscoelastic SPECtacular Model for 828-CTBN/DEA/GMB and 828/Z/AlOx

Nonlinear viscoelastic model calibrations are developed for two filled epoxies: an adduct of Epon 828 DGEBA and CTBN cross-linked with diethanolamine (DEA) filled with glass microballoons, called 828-CTBN/DEA/GMB, and Epon 828 DGEBA cross-linked with Ancamine Z and filled with alumina, called 828/Z/AlOx. The thermo-mechanical responses of these materials are represented using the SPECtacular constitutive model, an extension of the Simplified Potential Energy Clock (SPEC) model. The model couples

Cundiff, Kenneth Noel [Sandia National Laboratorie↗

Evaluating the Implications of Climate Projections on Heat Hardiness Zones for Green Infrastructure Planning

Background: Green Infrastructure (GI) is widely being promoted as an adaptation strategy for urban flooding. Like urban flooding, tree species could be impacted by future climatic conditions. However, there have been limited studies on the implications of future climate on GI planning, mostly due to the lack of climate data at higher spatial resolutions. Objective: Here in this paper, we analyze the implications of climate projections on heat hardiness zones since this could impact the GI landscape in the coming years. This is an extension of our earlier work on evaluating impacts of climate projections on plant hardiness zones. Method: Using downscaled daily temperature data from ten Coupled Model Intercomparison Project Phase 5 (CMIP5) climate models for the historical (1980-2005) and projected (2025-2050) periods, we analyzed future heat hardiness zones in the watershed bounding Knox County, TN. We analyzed the implications of these outputs for the current list of suggested native and non-native tree species selected for GI in the study area. Results: All the models suggest that a considerable part of the study area will move into the next warmer heat zone. While most trees remain suitable for GI, several are at the limit of their ideal heat zones. Conclusion: The insights from this study will help to guide the selection and placement of GI across the study area. Specifically, it should help green infrastructure planners design better mitigation and adaptation strategies to achieve higher returns on investments as more cities are now investing in GI projects.

54 ENVIRONMENTAL SCIENCES↗

Evaluating Transactive Controls of Integrated Transmission and Distribution Systems using the Framework for Network Co-Simulation

With an ever-evolving power grid, concerns regarding how to maintain system stability, efficiency, and reliability remain constant because of increasing uncertainties and decreasing rotating inertia. To alleviate some of these concerns, demand response represents a viable solution and is virtually an untapped resource in the current power grid. This work describes a hierarchical control framework that allows coordination between distributed energy resources and demand response. This control framework is composed of two control layers: a coordination layer that ensures aggregations of resources are coordinated to achieve system objectives and a device layer that controls individual resources to assure the predetermined power profile is tracked in real time. Large-scale simulations are executed to study the hierarchical control, requiring advancements in simulation capabilities. Technical advancements necessary to investigate and answer control interaction questions, including the Framework for Network Co-Simulation platform and Arion modeling capability, are detailed. Insights into the interdependencies of controls across a complex system and how they must be tuned, as well as validation of the effectiveness of the proposed control framework, are yielded using a large-scale integrated transmission system model coupled with multiple distribution systems.

demand response↗

Seasonality of Precipitation over Himalayan Watersheds in CORDEX South Asia and their Driving CMIP5 Experiments

Since the Coupled Model Intercomparison Project Phase 5 (CMIP5) experiments exhibit limited skill in reproducing the statistical properties of prevailing precipitation regimes over the major Himalayan watersheds (Indus, Ganges, Brahmaputra and Mekong), this study evaluates the anticipated added skill of their dynamically refined simulations performed under the framework of Coordinated Regional Climate Downscaling Experiments for South Asia (CX-SA). For this, the fidelity of eight CX-SA experiments against their six driving CMIP5 experiments is assessed for the historical period (1971–2005) in terms of time-dependent statistical properties (onset/retreat timings and rapid fractional accumulation—RFA) of the dominant summer monsoonal precipitation regime (MPR). Further, a self-defining seasonality index (SI), which is a product of precipitation and the distance of its actual distribution relative to its uniform distribution (relative entropy—RE), has been computed for MPR, westerly precipitation regime (WPR) and annual precipitation. The time evolution of precipitation, RE and SI has also been analyzed. Results suggest that CX-SA experiments simulate even higher wet biases than their driving CMIP5 experiments over all study basins, mainly due to higher wet biases simulated over the Himalayas and Tibetan Plateau. Most of the CX-SA experiments suggest unrealistic timings of the monsoon onset that are far earlier than their driving CMIP5 experiments for all basins. Generally, CX-SA experiments feature higher underestimation of RFA slope, RE and SI, distancing their driving CMIP5 experiments farther from observations. Interestingly, regardless of the diverse skill of CMIP5 experiments, their fine scale CX-SA experiments exhibit quite a similar skill when downscaled by the same regional climate model (RCM), indicating RCM’s ability to considerably alter the driving datasets. Lastly, these findings emphasize on improving the fidelity of simulated precipitation regimes over the Himalayan watersheds by exploiting the potential of RCMs in term of microphysics, resolutions and convective closures, and preferably, on resolving the crucial fine scale processes further down to their representative (meso-to-local) scales.

54 ENVIRONMENTAL SCIENCES↗

Thermo-Catalytic Decomposition Comparisons: Carbon Catalyst Structure, Hydrocarbon Feed and Regeneration

Thermo-catalytic decomposition (TCD) activity and stability depend upon the initial carbon catalyst structure. However, further transitions in the carbon structure depend on the carbon material (structure and composition) originating from the TCD process. In this article, reaction data are presented that illustrates the time-dependent TCD activity as TCD-formed carbon contributes and then dominates conversion. A variety of initial carbon catalysts are compared, including sugar char, a conductive carbon black (AkzoNobel Ketjenblack), a rubber-grade carbon black (Cabot R250), and its graphitized analogue as formed and partially oxidized. Regeneration of carbon catalysts by partial oxidation is evaluated using nascent carbon black as a model, coupled with subsequent comparative TCD performance relative to the nascent, non-oxidized carbon black. Activation energies for TCD with nascent and oxidized carbons are evaluated by a leading-edge analysis method applied to TCD. Given the correlation between nanostructure and active sites, two additional carbons, engine soots, are evaluated for regeneration and dependence upon nanostructure. Active sites are quantified by oxygen chemisorption, followed by X-ray photoelectron spectroscopy (XPS). The structure of carbon catalysts is assessed pre- and post-TCD by high-resolution transmission electron microscopy (HRTEM). Last, energy dispersive X-ray analysis mapping (EDS) is carried out for its potential to visualize oxygen chemisorption.

03 NATURAL GAS↗

A NEW REFERENCE CHEMICAL COMPOSITION FOR TMC-1

Recent detections of complex organic molecules in dark clouds have rekindled interest in the astrochemical modeling of these environments. Because of its relative closeness and rich molecular complexity, TMC-1 has been extensively observed to study the chemical processes taking place in dark clouds. We use local thermodynamical equilibrium radiative transfer modeling coupled with a Bayesian statistical method which takes into account outliers to analyze the data from the Nobeyama spectral survey of TMC-1 between 8 and 50 GHz. We compute the abundance relative to molecular hydrogen of 57 molecules, including 19 isotopologues in TMC-1 along with their associated uncertainty. The new results are in general agreement with previous abundance determination from Ohishi and Kaifu and the values reported in the review from Agúndez and Wakelam. However, in some cases, large opacity and low signal to noise effects allow only upper or lower limits to be derived, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

Including Dust Coagulation in Hydrodynamic Models of Protoplanetary Disks: Dust Evolution in the Vicinity of a Jupiter-mass Planet

Dust growth is often neglected when building models of protoplanetary disks due to its complexity and computational expense. However, it does play a major role in shaping the evolution of protoplanetary dust and planet formation. In this paper, we present a numerical model coupling 2D hydrodynamic evolution of a protoplanetary disk, including a Jupiter-mass planet, and dust coagulation. This is obtained by including multiple dust fluids in a single grid-based hydrodynamic simulation and solving the Smoluchowski equation for dust coagulation on top of solving for the hydrodynamic evolution. We find that fragmentation of dust aggregates trapped in a pressure bump outside of the planetary gap leads to an enhancement in the density of small grains. Additionally, we compare the results obtained from the full-coagulation treatment to the commonly used, fixed-dust-size approach and to previously applied, less computationally intensive methods for including dust coagulation. We find that the full-coagulation results cannot be reproduced using the fixed-size treatment, but some can be mimicked using a relatively simple method for estimating the characteristic dust size in every grid cell.

79 ASTRONOMY AND ASTROPHYSICS↗

Charge Exchange of Highly Charged Ne and Mg Ions with H and He

Cross sections for single electron capture (SEC), or charge exchange (CX), in collisions of Ne{sup (8–10)+} and Mg{sup (8–12)+} with H and He, are computed using an approximate multichannel Landau–Zener (MCLZ) formalism. Final-state-resolved cross sections for the principal (n), orbital angular momentum (ℓ), and where appropriate, total spin angular momentum (S) quantum numbers are explicitly computed, except for the incident bare ions Ne{sup 10+} and Mg{sup 12+}. In the latter two cases, nℓ-resolution is obtained from analytical ℓ-distribution functions applied to n-resolved MCLZ cross sections. In all cases, the cross sections are computed over the collision energy range 1 meV/u to 50 keV/u with LZ parameters estimated from atomic energies obtained from experiment, theory, or, in the case of high-lying Rydberg levels, estimated with a quantum defect approach. Errors in the energy differences in the adiabatic potentials at the avoided crossing distances give the largest contribution to the uncertainties in the cross sections, which are expected to increase with decreasing cross section magnitude. The energy differences are deduced here with the Olson–Salop–Tauljberg radial coupling model. Proper selection of an ℓ-distribution function for bare ion collisions introduces another level of uncertainty into the results. Comparison is made to existing experimental or theoretical results when available, but such data are absent for most considered collision systems. The nℓS-resolved SEC cross sections are used in an optically thin cascade simulation to predict X-ray spectra and line ratios that will aid in modeling the X-ray emission in environments where CX is an important mechanism. Details on a MCLZ computational package, Stueckelberg, are also provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗