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DOE OSTI2012

Center for Integrated Nanotechnologies 2011 Annual Report

We are pleased to share with you this 2011 edition of the Annual Report from the Center for Integrated Nanotechnologies (CINT) and the growing excitement we feel around cementing our brand as a leader in integration nanoscience. This can be seen most readily in the momentum we have achieved in our signature Integration Focus Activities (IFAs). These efforts unite our scientists across our four scientific Thrust areas with our users to concentrate research on larger-scale nanoscience integration challenges for specific classes of nanomaterials, systems, and phenomena. All three of our current IFAs (p. 10) now have a full head of steam, and nearly 30% of our current user projects map in some meaningful way to one of these IFAs. As part of our redoubled effort to increase our industrial user base, we are also looking to leverage these IFAs to build a stronger link to and spur recruitment within our industrial user community. We believe that the IFAs are a natural community-building tool with an intrinsic value proposition for industry; an R&D pipeline that can lead to more mature, more commercially well-positioned technologies. Finally, as nanoscience and nanotechnology are maturing, we as a research community are beginning to see our efforts extend in many exciting new directions. Our focus on nanoscience integration positions us very well to capitalize on new opportunities including the emerging Mesoscale Initiative within the DOE Office of Science. Many aspects of mesoscale science are embodied in the integration of nanoscale building blocks. We are equally proud of our continuing strong performance in support of our user program. We have fully transitioned to our new user proposal database providing enhanced convenience and flexibility for proposal submission and review. In our two regular proposal calls this year we received a total of 225 proposals, an increase of 10% over our 2010 performance. Our official count on number of users for the period remains at {approx}350 and continues to reflect full engagement of our scientific staff. We are also seeing a steady increase in our industrial user base, with the number of industrial proposals (including Rapid Access proposals) doubling in 2011. We attribute this in part of our outreach efforts including our focused industrial session in each of our past two annual User Conferences. The Center for Integrated Nanotechnologies (CINT) is a Department of Energy/Office of Science Nanoscale Science Research Center (NSRC) operating as a national user facility devoted to establishing the scientific principles that govern the design, performance, and integration of nanoscale materials. Jointly operated by Los Alamos and Sandia National Laboratories, CINT explores the continuum from scientific discovery to use-inspired research, with a focus on the integration of nanoscale materials and structures to achieve new properties and performance and their incorporation into the micro- and macro worlds. Through its Core Facility at Sandia National Laboratories and its Gateway Facility at Los Alamos National Laboratory, CINT provides open access to tools and expertise needed to explore the continuum from scientific discovery to the integration of nanostructures into the micro- and macro worlds. In its overall operations, CINT strives to achieve the following goals common to all Nanoscale Science Research Centers: (1) Conduct forefront research in nanoscale science; (2) Operate as a user facility for scientific research; (3) Provide user access to the relevant BES-supported expertise and capabilities at the host national laboratory; and (4) Leverage other relevant national laboratory capabilities to enhance scientific opportunities for the nanoscience user community. These additional goals are specific to the unique CINT mission: (5) Establish and lead a scientific community dedicated to solving nanoscale science integration challenges; and (6) Create a single user facility program that combines expertise and facilities at both Los Alamos and Sandia National Laboratories. The CINT user program provides the international scientific community with open access to world-class scientific staff and state-of-the-art facilities for theory and simulation, nanomaterials synthesis and characterization, and unique capabilities for nanoscale materials integration, from the level of nanoscale synthesis to the fabrication of micro- and macroscale structures and devices. The staff of CINT includes laboratory scientists, postdocs and technical support staff who are leaders in the nanoscience research programs in CINT scientific thrust areas: (1) Nanoscale Electronics and Mechanics, (2) Nanophotonics and Optical Nanomaterials, (3) Soft, Biological and Composite Nanomaterials, and (4) Theory and Simulation of Nanoscale Phenomena.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

FOUR NEW T DWARFS IDENTIFIED IN Pan-STARRS 1 COMMISSIONING DATA

A complete well-defined sample of ultracool dwarfs is one of the key science programs of the Pan-STARRS 1 optical survey telescope (PS1). Here we combine PS1 commissioning data with the Two Micron All Sky Survey (2MASS) to conduct a proper motion search (0.''1-2.''0 yr{sup -1}) for nearby T dwarfs, using optical+near-IR colors to select objects for spectroscopic follow-up. The addition of sensitive far-red optical imaging from PS1 enables discovery of nearby ultracool dwarfs that cannot be identified from 2MASS data alone. We have searched 3700 deg{sup 2} of PS1 y-band (0.95-1.03 {mu}m) data to y {approx} 19.5 mag (AB) and J {approx} 16.5 mag (Vega) and discovered four previously unknown bright T dwarfs. Three of the objects (with spectral types T1.5, T2, and T3.5) have photometric distances within 25 pc and were missed by previous 2MASS searches due to more restrictive color selection criteria. The fourth object (spectral type T4.5) is more distant than 25 pc and is only a single-band detection in 2MASS. We also examine the potential for completing the census of nearby ultracool objects with the PS1 3{pi} survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

A TYPE Ia SUPERNOVA AT REDSHIFT 1.55 IN HUBBLE SPACE TELESCOPE INFRARED OBSERVATIONS FROM CANDELS

We report the discovery of a Type Ia supernova (SN Ia) at redshift z = 1.55 with the infrared detector of the Wide Field Camera 3 (WFC3-IR) on the Hubble Space Telescope (HST). This object was discovered in CANDELS imaging data of the Hubble Ultra Deep Field and followed as part of the CANDELS+CLASH Supernova project, comprising the SN search components from those two HST multi-cycle treasury programs. This is the highest redshift SN Ia with direct spectroscopic evidence for classification. It is also the first SN Ia at z > 1 found and followed in the infrared, providing a full light curve in rest-frame optical bands. The classification and redshift are securely defined from a combination of multi-band and multi-epoch photometry of the SN, ground-based spectroscopy of the host galaxy, and WFC3-IR grism spectroscopy of both the SN and host. This object is the first of a projected sample at z > 1.5 that will be discovered by the CANDELS and CLASH programs. The full CANDELS+CLASH SN Ia sample will enable unique tests for evolutionary effects that could arise due to differences in SN Ia progenitor systems as a function of redshift. This high-z sample will also allow measurement of the SN Ia rate out to z Almost-Equal-To 2, providing a complementary constraint on SN Ia progenitor models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Automated Blazar Light Curves Using Machine Learning

Every night in a remote clearing called Fenton Hill high in the Jemez Mountains of central New Mexico, a bank of robotically controlled telescopes tilt their lenses to the sky for another round of observation through digital imaging. Los Alamos National Laboratory’s Thinking Telescopes project is watching for celestial transients including high-power cosmic flashes called, and like all science, it can be messy work. To keep the project clicking along, Los Alamos scientists routinely install equipment upgrades, maintain the site, and refine the sophisticated machinelearning computer programs that process those images and extract useful data from them. Each week the system amasses 100,000 digital images of the heavens, some of which are compromised by clouds, wind gusts, focus problems, and so on. For a graduate student at the Lab taking a year’s break between master’s and Ph.D. studies, working with state-of-the-art autonomous telescopes that can make fundamental discoveries feels light years beyond the classroom.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Integration of scanning probe microscope with high-performance computing: Fixed-policy and reward-driven workflows implementation

The rapid development of computation power and machine learning algorithms has paved the way for automating scientific discovery with a scanning probe microscope (SPM). The key elements toward operationalization of the automated SPM are the interface to enable SPM control from Python codes, availability of high computing power, and development of workflows for scientific discovery. Here, we build a Python interface library that enables controlling an SPM from either a local computer or a remote high-performance computer, which satisfies the high computation power need of machine learning algorithms in autonomous workflows. We further introduce a general platform to abstract the operations of SPM in scientific discovery into fixed-policy or reward-driven workflows. Furthermore, our work provides a full infrastructure to build automated SPM workflows for both routine operations and autonomous scientific discovery with machine learning.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Discovering the Role of Grain Boundary Complexions in Materials

Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability and structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion in a range of materials systems, and to characterize their structures, range of stability and selected physical properties. First, an Au-based bilayer interfacial phase was discovered at a bicrystal boundary in the Si-Au system. This bilayer transitioned abruptly to an intrinsic (“clean”) grain boundary phase, suggesting first-order phase behavior. This study represents the discovery of grain boundary complexions in a completely new system, i.e., a semiconductor-metal system, giving further support to the expectation that grain boundary complexions are a general phenomenon not limited to any particular class of materials. The TiO 2 -CuO system exhibited four grain boundary interfacial phases: a monolayer, disordered bilayer, disordered trilayer, and non-wetting nanoscale amorphous drop (which likely resulted from dewetting of a nanoscale IGF). SiO 2 contamination was discovered in the TiO 2 -CuO samples, and we hypothesize that this impurity may have caused an “order-disorder” transition to occur. In other words, we expect that pure TiO 2 -CuO may have a higher tendency to exhibit ordered bilayer and trilayer complexions, which may also exhibit a well-defined order-disorder transition temperature. In this effort we have also identified unique complexion transitions in yttria and strontium titanate.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics

The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Active Storage with Analytics Capabilities and I/O Runtime System for Petascale Systems

Computational scientists must understand results from experimental, observational and computational simulation generated data to gain insights and perform knowledge discovery. As systems approach the petascale range, problems that were unimaginable a few years ago are within reach. With the increasing volume and complexity of data produced by ultra-scale simulations and high-throughput experiments, understanding the science is largely hampered by the lack of comprehensive I/O, storage, acceleration of data manipulation, analysis, and mining tools. Scientists require techniques, tools and infrastructure to facilitate better understanding of their data, in particular the ability to effectively perform complex data analysis, statistical analysis and knowledge discovery. The goal of this work is to enable more effective analysis of scientific datasets through the integration of enhancements in the I/O stack, from active storage support at the file system layer to MPI-IO and high-level I/O library layers. We propose to provide software components to accelerate data analytics, mining, I/O, and knowledge discovery for large-scale scientific applications, thereby increasing productivity of both scientists and the systems. Our approaches include 1) design the interfaces in high-level I/O libraries, such as parallel netCDF, for applications to activate data mining operations at the lower I/O layers; 2) Enhance MPI-IO runtime systems to incorporate the functionality developed as a part of the runtime system design; 3) Develop parallel data mining programs as part of runtime library for server-side file system in PVFS file system; and 4) Prototype an active storage cluster, which will utilize multicore CPUs, GPUs, and FPGAs to carry out the data mining workload.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Precision Higgs Boson Physics and Implications for Beyond the Standard Model Physics Theories

The discovery of the Higgs boson is one of science's most impressive recent achievements. We have taken a leap forward in understanding what is at the heart of elementary particle mass generation. We now have a significant opportunity to develop even deeper understanding of how the fundamental laws of nature are constructed. As such, we need intense focus from the scientific community to put this discovery in its proper context, to realign and narrow our understanding of viable theory based on this positive discovery, and to detail the implications the discovery has for theories that attempt to answer questions beyond what the Standard Model can explain. This project's first main object is to develop a state-of-the-art analysis of precision Higgs boson physics. This is to be done in the tradition of the electroweak precision measurements of the LEP/SLC era. Indeed, the electroweak precision studies of the past are necessary inputs to the full precision Higgs program. Calculations will be presented to the community of Higgs boson observables that detail just how well various couplings of the Higgs boson can be measured, and more. These will be carried out using state-of-the-art theory computations coupled with the new experimental results coming in from the LHC. The project's second main objective is to utilize the results obtained from LHC Higgs boson experiments and the precision analysis, along with the direct search studies at LHC, and discern viable theories of physics beyond the Standard Model that unify physics to a deeper level. Studies will be performed on supersymmetric theories, theories of extra spatial dimensions (and related theories, such as compositeness), and theories that contain hidden sector states uniquely accessible to the Higgs boson. In addition, if data becomes incompatible with the Standard Model's low-energy effective lagrangian, new physics theories will be developed that explain the anomaly and put it into a more unified framework beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Working Group Report: Dark Matter Complementarity (Dark Matter in the Coming Decade: Complementary Paths to Discovery and Beyond)

In this Report we discuss the four complementary searches for the identity of dark matter: direct detection experiments that look for dark matter interacting in the lab, indirect detection experiments that connect lab signals to dark matter in our own and other galaxies, collider experiments that elucidate the particle properties of dark matter, and astrophysical probes sensitive to non-gravitational interactions of dark matter. The complementarity among the different dark matter searches is discussed qualitatively and illustrated quantitatively in several theoretical scenarios. Our primary conclusion is that the diversity of possible dark matter candidates requires a balanced program based on all four of those approaches.

Arrenberg, Sebastian↗
DOE OSTI2018

Reagent-controlled regiodivergent ring expansions of steroids

Ring expansion provides a powerful way of introducing a heteroatom substituent into a carbocyclic framework. Yet, such reactions are often limited by the tendency of a given substrate to afford only one of the two rearrangement products or fail to achieve high selectivity at all. These limitations are particularly acute when seeking to carry out late-stage functionalization of natural products as starting points in drug discovery. In this work, we present a stereoelectronically controlled ring expansion sequence towards selective and flexible access to complementary ring systems derived from common steroidal substrates. Chemical diversification of the reaction intermediate affords over 100 isomerically pure analogs with spatial and functional diversity. This regiodivergent rearrangement, and the concept of using chiral reagents to affect regiocontrol in chiral natural products, should be broadly applicable to late-stage natural product diversification programs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Heterogeneous Hierarchical Workflow Composition

Workflow systems promise scientists an automated end-to-end path from hypothesis to discovery. However, expecting any single workflow system to deliver such a wide range of capabilities is impractical. A more practical solution is to compose the end-to-end workflow from more than one system. With this goal in mind, the integration of task-based and in situ workflows is explored, where the result is a hierarchical heterogeneous workflow composed of subworkflows, with different levels of the hierarchy using different programming, execution, and data models. Materials science use cases demonstrate the advantages of such heterogeneous hierarchical workflow composition.

distributed workflows↗
DOE OSTI2018

The DUNE Far Detector Interim Design Report, Volume 3: Dual-Phase Module

The DUNE IDR describes the proposed physics program and technical designs of the DUNE far detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 3 describes the dual-phase module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

The DUNE Far Detector Interim Design Report, Volume 2: Single-Phase Module

The DUNE IDR describes the proposed physics program and technical designs of the DUNE far detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 2 describes the single-phase module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

The DUNE Far Detector Interim Design Report, Volume 2: Single-Phase Module

The DUNE IDR describes the proposed physics program and technical designs of the DUNE far detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 2 describes the single-phase module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem

As the landscape of computational science evolves, the Department of Energy (DOE) is reimagining the roles of its large-scale computing facilities to meet emerging research challenges. The Integrated Research Infrastructure (IRI) program aims to transform how experiments are designed, conducted, and shared, with significant impacts on all stakeholders. In response, the Oak Ridge Leadership Computing Facility (OLCF) has established the Advanced Computing Ecosystem (ACE), a strategic framework to prepare its hardware, software, and experimental capabilities for the IRI era. ACE focuses on integrating novel compute environments, orchestrating advanced workflows, and developing foundational technologies, ensuring a seamless transition to IRI while accelerating scientific discovery. This paper outlines ACE's role in advancing OLCF's mission and its impact on the future of computational science.

Widener, Patrick↗
DOE OSTI2024

The design, implementation, and performance of the LZ calibration systems

LUX-ZEPLIN (LZ) is a tonne-scale experiment searching for direct dark matter interactions and other rare events. It is located at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, USA. The core of the LZ detector is a dual-phase xenon time projection chamber (TPC), designed with the primary goal of detecting Weakly Interacting Massive Particles (WIMPs) via their induced low energy nuclear recoils. Surrounding the TPC, two veto detectors immersed in an ultra-pure water tank enable reducing background events to enhance the discovery potential. Intricate calibration systems are purposely designed to precisely understand the responses of these three detector volumes to various types of particle interactions and to demonstrate LZ's ability to discriminate between signals and backgrounds. In this paper, we present a comprehensive discussion of the key features, requirements, and performance of the LZ calibration systems, which play a crucial role in enabling LZ's WIMP-search and its broad science program. The thorough description of these calibration systems, with an emphasis on their novel aspects, is valuable for future calibration efforts in direct dark matter and other rare-event search experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Scaling Irregular Applications through Data Aggregation and Software Multithreading

Bioinformatics, data analytics, semantic databases, knowledge discovery are emerging high performance application areas that exploit dynamic, linked data structures such as graphs, unbalanced trees or unstructured grids. These data structures usually are very large, requiring significantly more memory than available on single shared memory systems. Additionally, these data structures are difficult to partition on distributed memory systems. They also present poor spatial and temporal locality, thus generating unpredictable memory and network accesses. The Partitioned Global Address Space (PGAS) programming model seems suitable for these applications, because it allows using a shared memory abstraction across distributed-memory clusters. However, current PGAS languages and libraries are built to target regular remote data accesses and block transfers. Furthermore, they usually rely on the Single Program Multiple Data (SPMD) parallel control model, which is not well suited to the fine grained, dynamic and unbalanced parallelism of irregular applications. In this paper we present {\bf GMT} (Global Memory and Threading library), a custom runtime library that enables efficient execution of irregular applications on commodity clusters. GMT integrates a PGAS data substrate with simple fork/join parallelism and provides automatic load balancing on a per node basis. It implements multi-level aggregation and lightweight multithreading to maximize memory and network bandwidth with fine-grained data accesses and tolerate long data access latencies. A key innovation in the GMT runtime is its thread specialization (workers, helpers and communication threads) that realize the overall functionality. We compare our approach with other PGAS models, such as UPC running using GASNet, and hand-optimized MPI code on a set of typical large-scale irregular applications, demonstrating speedups of an order of magnitude.

Aggregation↗