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At least 739 records · Page 41

Water content modulation enables selective ion transport in 2D MXene membranes

Separation membranes are critical for a range of processes, including but not limited to water desalination, chemical and fuel production, and recycling and recovery applications. Fundamentally, there are intrinsic trade-offs between permeability and selectivity. Local water organization and content can impact membrane structure (short- and long-range) in laminar transition metal carbide (MXene) membranes and impact selective ion permeation. Intercalation of chaotropic cesium (Cs + ) ions within the layers reduces the water content in the membrane and at the surface which cannot be found in the intercalation of other ions. Additionally, 3D imaging using focused ion beam scanning electron microscopy showed fewer defects in the Cs-MXene membrane, due to reduced local water content, leading to more efficient ion sieving. X-ray diffraction and density functional theory calculations on the nanochannel structure demonstrated that the chaotropic ion results in the smallest nanochannel size and induces a stronger resistance to water-induced nanochannel swelling. With a narrower nanochannel, the Cs-MXene membrane limits ion transport pathways, resulting in more selective transport of lithium over other metal cations, as evidenced in both experiment and molecular dynamics simulations. In conclusion, our findings highlight the potential for controlling the structural organization of 2D MXene membranes to enable on-demand transport of ions for diverse applications.

36 MATERIALS SCIENCE↗

2019 LDRD Annual Report

This summary report provides an overview of all LDRD projects at Argonne that concluded in Fiscal Year 2019. Many projects are funded for multiple years, the initial fiscal year for each project is indicated by the first four digits of the LDRD project number. Focus areas were: Advanced Computing; Biological and Environmental Science Capability Development; Hard X-ray Sciences; Manufacturing Science and Engineering; Materials and Chemistry; National and Global Security; Photon Sciences; Securing Energy and Critical Resources; and, The Universe as Our Laboratory (ULab).

36 MATERIALS SCIENCE↗

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗

There from the Beginning: The Women of Los Alamos National Laboratory Supporting National and International Nuclear Security

From the beginning of the Manhattan Project in the early 1940s, the women of what would become Los Alamos National Laboratory (LANL) worked in technical positions alongside their male counterparts, played a key role as computers, and worked in administrative jobs as secretaries, phone operators, bookkeepers, and on behalf of the U.S. Army in the Women’s Army Corps. Throughout the history of the Laboratory, women experts at LANL helped establish and lead important national and international security programs, with careers in science, technology, engineering, and mathematics. Over time, the women of Los Alamos have come together under various Employee Resource Groups, such as the Atomic Women, to help the next generation succeed in their technical fields. The Laboratory’s commitment to diversity and inclusion continues to this day, with current Laboratory Director Thom Mason leading LANL as the first national laboratory to join the Gender Champions in Nuclear Policy.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Research and technology 1995 annual report

As the NASA Center responsible for assembly, checkout, servicing, launch, recovery, and operational support of Space Transportation System elements and payloads, the John F. Kennedy Space Center is placing increasing emphasis on its advanced technology development program. This program encompasses the efforts of the Engineering Development Directorate laboratories, most of the KSC operations contractors, academia, and selected commercial industries - all working in a team effort within their own areas of expertise. This edition of the Kennedy Space Center Research and Technology 1995 Annual Report covers efforts of all these contributors to the KSC advanced technology development program, as well as technology transfer activities. Major areas of research include environmental engineering, automation, robotics, advanced software, materials science, life sciences, mechanical engineering, nondestructive evaluation, and industrial engineering.

Source record↗

Out of This World Science, Down to Earth Prices

The National Aeronautics and Space Administration (NASA), along with the rest of government and the nation have become increasing cost conscious in recent years. This has resulted in renewed efforts at finding ways to do more with less. Planetary science is no exception. The 2013 Decadal Survey for Planetary Science made great efforts to understand the costs of proposed missions. The community has been asked to develop more affordable versions of mission concepts, especially in the flagship category. Many in the community continue to encourage NASA to prioritize lower cost missions at a more frequent cadence over fewer but larger missions. This presentation discusses a new tool in the planetary science arsenal to achieve a broad set of planetary science questions at costs that are lower, and in some cases dramatically lower, than other options in the past. Technology advances in pointing systems and the growing capabilities of stratospheric balloons, such as the ultra-long duration flights, have caught the attention of many in the planetary science community. A workshop was held in January 2012 to help planetary scientists and NASA better understand the capabilities of balloon borne platforms, along with their strengths and limitations. Perhaps most importantly, the workshop focused on the potential science that could be achieved. The science and engineering participants discussed what, if any, science can be achieved and why or how balloon platforms would offer an advantage. Since that first workshop, not only have further discussions and studies occurred within the community, but demonstration missions have been flown with compelling results. These balloon missions have shown that the science envisioned can indeed be achievable, that balloon platforms do offer some unique advantages; and that repeated flights can be implemented at relatively low cost. The presentation briefly summarizes the potential science and the characteristics of a balloon based observatory that make it desirable for some science investigations. The recent missions are described along with some of their challenges and achievements. Finally, a brief summary of options moving forward are considered.

Planetary Science↗

A Hierarchical Gibbs Sampler for Spatially Varying Multi-Regularization Image Reconstructions

This is a presentation for SIAM's (Society for Industrial and Applied Mathematics) conference on computational science and engineering. This presentation describes research on novel techniques to deblur images under a Bayesian framework. The title of the conference is SIAM Conference on Computational Science and Engineering (CSE21). This is a VIRTUAL conference; it was originally scheduled in Fort Worth, TX. The conference dates are March 1-5, 2021. The link to the conference's website is https://www.siam.org/conferences/cm/conference/cse21

97 MATHEMATICS AND COMPUTING↗

Hands-On Computer Science: The Array of Things Experimental Urban Instrument

Chicago's Array of Things (AoT) project is aptly described as a technology experiment or a "smart city" prototype. The concept of such an extensible "instrument" arose within a larger translational research vision applying computer science and engineering research for the multidimensional benefit of people and communities in cities. The AoT project hypothesized that wireless intelligent sensor networks could enable both quantitative social science and urban monitoring while also stimulating youth interest in science and technology. Successful deployment of such sensor networks could provide open data from urban measurements not only in support of diverse research questions-in environmental dynamics, urban architecture, engineering, and social sciences-but also informing community groups and city planners. Further, the AoT project and its successor SAGE project are a computer science and engineering experiment, but its success is inextricably tied to community engagement and experiential education. Simply put, community acceptance is a prerequisite to installing and testing the instrument.

97 MATHEMATICS AND COMPUTING↗

Humans to Mars: The Greatest Adventure in Human History

The reasons for a human mission to Mars are many and include (1) World technological leadership, (2) Enhanced national security, (3) Enhanced economic vitality, (4) The human urge to explore new and distant frontiers, (5) Scientific discovery (how did Mars evolve from an early Earth-like, hospitable planet to its present inhospitable state? Is there life on Mars?) (6) Inspiring the American public and the next generation of scientists and engineers (following the launch of Sputnik I by the USSR on October 4, 1957, the U. S. and the rest of the world witnessed a significant increase in the number of students going into science and engineering), (7) Develop new technologies for potential non-space spin-off applications, and, (8) Enhanced national prestige, etc. Other reasons for colonizing the Red Planet are more catastrophic in nature, including Mars as a safe haven for the survival of the human species in the event of an impact with a large asteroid (remember the demise of the dinosaurs 65-million years as a result of an asteroid impact!). Some have also suggested that the colonization of Mars may be a solution to the global exponential population explosion on our planet! A human mission to and the colonization of the Red Planet requires multi-disciplined expertise in many areas including engineering, technology, science, human health and medicine and the human psychological and behavior. To capture the relevant areas of needed expertise, we have invited a group of more than 70 U. S. and foreign experts in these areas, including astronauts, scientists, engineers, technologists, medical doctors, psychologists and economists to share their views and thoughts on a human mission to Mars.

Levine, Joel S.↗

Transient Chemo‐Mechanical Model of Lithium Plating Impacted by External Pressure

Abstract Lithium anodes show great promise in commercial applications, but are hindered by lithium plating and dendrite growth which cause safety concerns during long‐term cell operation. Stack pressure is experimentally observed to improve cell lifetime; however, the relationship between stress and lithium deposition has remained difficult to elucidate. In this work, a transient, 3D, finite‐element model of the evolution of a lithium anode due to stripping and plating is developed. The evolution of a microscale protrusion on the anode surface is tracked over one charge‐discharge cycle with respect to stack pressure and lithium yield strength. Lithium plastic deformation, nonconformal anode‐separator contact, and separator porosity effects are accounted for. Over the course of several hours of stripping/plating, the anode surface evolves to a similar morphology under pressure regardless of the initial conditions due to lithium plastic deformation and hardening. The rate of this evolution highly depends on the applied pressure and assumed lithium yield strength.

25 ENERGY STORAGE↗

DevOps Pragmatic Practices and Potential Perils in Scientific Software Development

The DevOps movement, which aims to accelerate the continuous delivery of high-quality software, has taken a leading role in reshaping the software industry. Likewise, there is growing interest in applying DevOps tools and practices in the domains of computational science and engineering (CSE) to meet the ever-growing demand for scalable simulation and analysis. Translating insights from industry to research computing, however, remains an ongoing challenge; DevOps for science and engineering demands adaptation and innovation in those tools and practices. There is a need to better understand the challenges faced by DevOps practitioners in CSE contexts in bridging this divide. To that end, we conducted a participatory action research study to collect and analyze the experiences of DevOps practitioners at a major US national laboratory through the use of storytelling techniques. We share lessons learned and present opportunities for future investigation into DevOps practice in the CSE domain.

97 MATHEMATICS AND COMPUTING↗

A new systems engineering approach to streamlined science and mission operations for the Far Ultraviolet Spectroscopic Explorer (FUSE)

The Mission Operations and Data Systems Directorate (MO&DSD, Code 500), the Space Sciences Directorate (Code 600), and the Flight Projects Directorate (Code 400) have developed a new approach to combine the science and mission operations for the FUSE mission. FUSE, the last of the Delta-class Explorer missions, will obtain high resolution far ultraviolet spectra (910 - 1220 A) of stellar and extragalactic sources to study the evolution of galaxies and conditions in the early universe. FUSE will be launched in 2000 into a 24-hour highly eccentric orbit. Science operations will be conducted in real time for 16-18 hours per day, in a manner similar to the operations performed today for the International Ultraviolet Explorer. In a radical departure from previous missions, the operations concept combines spacecraft and science operations and data processing functions in a single facility to be housed in the Laboratory for Astronomy and Solar Physics (Code 680). A small missions operations team will provide the spacecraft control, telescope operations and data handling functions in a facility designated as the Science and Mission Operations Center (SMOC). This approach will utilize the Transportable Payload Operations Control Center (TPOCC) architecture for both spacecraft and instrument commanding. Other concepts of integrated operations being developed by the Code 500 Renaissance Project will also be employed for the FUSE SMOC. The primary objective of this approach is to reduce development and mission operations costs. The operations concept, integration of mission and science operations, and extensive use of existing hardware and software tools will decrease both development and operations costs extensively. This paper describes the FUSE operations concept, discusses the systems engineering approach used for its development, and the software, hardware and management tools that will make its implementation feasible.

Butler, Madeline J.↗

Engineering high-coherence superconducting qubits

Advances in materials science and engineering have played a central role in the development of classical computers and will undoubtedly be critical in propelling the maturation of quantum information technologies. In approaches to quantum computation based on superconducting circuits, as one goes from bulk materials to functional devices, amorphous films and non-equilibrium excitations — electronic and phononic — are introduced, leading to dissipation and fluctuations that limit the computational power of state-of-the-art qubits and processors. In this Review, the major sources of decoherence in superconducting qubits are identified through an exploration of seminal qubit and resonator experiments. The proposed microscopic mechanisms associated with these imperfections are summarized, and directions for future research are discussed. The trade-offs between simple qubit primitives based on a single Josephson tunnel junction and more complex designs that use additional circuit elements, or new junction modalities, to reduce sensitivity to local noise sources are discussed, particularly in the context of materials optimization strategies for each architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

High‐Performance Low‐Emissivity Paints Enabled by N‐Doped Poly(benzodifurandione) (n‐PBDF) for Energy‐Efficient Buildings

Abstract Low‐emissivity (low‐e) paints reduce radiative heat exchange between buildings and the environment, stabilizing indoor climates and lowering air conditioning demand. However, low‐cost, durable, and colored low‐e paints have yet to be demonstrated. Here, an approach is proposed using n‐doped poly(benzodifurandione) (n‐PBDF), a transparent organic conducting polymer, coated over colored commercial paints. This achieves a low thermal emissivity of 0.19 in the mid‐infrared spectrum, attributed to the efficient charge transport of delocalized π‐electrons in n‐PBDF structure. The reduction in thermal emissivity aids in regulating building temperatures by minimizing heat transfer between buildings and their surroundings across diverse climate zones and seasons. The n‐PBDF coating preserves the underlying paint's color due to its high visible transparency, meeting aesthetic requirements. It also shows strong stability in accelerated indoor weathering tests, ensuring long‐term performance. Simulations estimate annual HVAC energy savings of over 10,800 kWh in San Francisco and 5,500 kWh in Chicago for the typical mid‐rise apartments. The paint's versatility, scalability, and durability make it suitable for buildings, vehicles, and greenhouses, aiding urban heat island mitigation.

Liu, Xiaojie [School of Mechanical Engineering and↗

MST e-News Fall 2021

The society’s highly competitive Bronze Medal—only two were awarded—recognizes ASM members who are in early-career positions for their significant contributions in the field of materials science and engineering through technical content and service to ASM and the materials science profession.

36 MATERIALS SCIENCE↗

Using Transom Jack in the Human Engineering Analysis of the Materials Science Research Rack-1 and Quench Module Insert

This paper describes the human engineering analysis performed on the Materials Science Research Rack-1 and Quench Module Insert (MSRR-1/QMI) using Transom Jack (Jack) software. The Jack software was used to model a virtual environment consisting of the MSRR-1/QMI hardware configuration and human figures representing the 95th percentile male and 5th percentile female. The purpose of the simulation was to assess the human interfaces in the design for their ability to meet the requirements of the Pressurized Payloads Interface Requirements Document - International Space Program, Revision C (SSP 57000). Jack was used in the evaluation because of its ability to correctly model anthropometric body measurements and the physical behavior of astronauts working in microgravity, which is referred to as the neutral body posture. The Jack model allows evaluation of crewmember interaction with hardware through task simulation including but not limited to collision avoidance behaviors, hand/eye coordination, reach path planning, and automatic grasping to part contours. Specifically, this virtual simulation depicts the human figures performing the QMI installation and check-out, sample cartridge insertion and removal, and gas bottle drawer removal. These tasks were evaluated in terms of adequate clearance in reach envelopes, adequate accessibility in work envelopes, appropriate line of sight in visual envelopes, and accommodation of full size range for male and female stature maneuverability. The results of the human engineering analysis virtual simulation indicate that most of the associated requirements of SSP 57000 were met. However, some hardware design considerations and crew procedures modifications are recommended to improve accessibility, provide an adequate work envelope, reduce awkward body posture, and eliminate permanent protrusions.

Dunn, Mariea C.↗