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At least 199 records · Page 11

Secure Collaborative Environment for Seamless Sharing of Scientific Knowledge

In a secure collaborative environment, tera-bytes of data generated from powerful scientific instruments are used to train secure machine learning (ML) models on exascale computing systems, which are then securely shared with internal or external collaborators as cloud-based services. Devising such a secure platform is necessary for seamless scientific knowledge sharing without compromising individual, or institute-level, intellectual property and privacy details. By enabling new computing opportunities with sensitive data, we envision a secure collaborative environment that will play a significant role in accelerating scientific discovery. Several recent technological advancements have made it possible to realize these capabilities. In this paper, we present our efforts at ORNL toward developing a secure computation platform. We present a use case where scientific data generated from complex instruments, like those at the Spallation Neutron Source (SNS), are used to train a differential privacy enabled deep learning (DL) network on Summit, which is then hosted as a secure multi-party computation (MPC) service on ORNL’s Compute and Data Environment for Science (CADES) cloud computing platform for third-party inference. In this feasibility study, we discuss the challenges involved, elaborate on leveraged technologies, analyze relevant performance results and present the future vision of our work to establish secure collaboration capabilities within and outside of ORNL.

Yoginath, Srikanth↗

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthesis and characterization of uranyl chromate sheet compounds containing edge-sharing dimers of uranyl pentagonal bipyramids

Eight uranyl chromates have been crystallized from aqueous solution and characterized: Mg(H{sub 2}O){sub 6}[(UO{sub 2}){sub 2}(CrO{sub 4}){sub 2}(OH){sub 2}](H{sub 2}O){sub 3} (1), (NH{sub 4}){sub 2}[(UO{sub 2}){sub 2}(CrO{sub 4}){sub 2}(OH){sub 2}](H{sub 2}O){sub 3}, Rb{sub 2}[(UO{sub 2}){sub 2}(CrO{sub 4}){sub 2}(OH){sub 2}](H{sub 2}O){sub 3} (3), Cs[(UO{sub 2})(CrO{sub 4})(OH)]H{sub 2}O (4), Rb[(UO{sub 2})(CrO{sub 4})(OH)]H{sub 2}O (5) Co(H{sub 2}O){sub 4}(Co(H{sub 2}O){sub 6}){sub 2}[(UO{sub 2}){sub 4}(CrO{sub 4}){sub 6}(OH){sub 2}](H{sub 2}O){sub 4} (6), Li{sub 2}[(UO{sub 2}){sub 2}(CrO{sub 4}){sub 3}](H{sub 2}O){sub 7} (7), and Zn(H{sub 2}O){sub 6}[(UO{sub 2}){sub 2}(CrO{sub 4}){sub 3}](H{sub 2}O){sub 3} (8). The structural units of 1 through 8 each consist of a sheet of uranyl pentagonal bipyramids and (Cr(VI)O{sub 4}){sup 2-} tetrahedra. In each case two uranyl pentagonal bipyramids share an equatorial edge, giving a dimer that is linked into the sheet through vertex sharing with (Cr(VI)O{sub 4}){sup 2-} tetrahedra. The sheets are based upon three distinct sheet anion topologies, and the sheets based on a given anion topology can differ in the orientations of the non-bridging O atoms of (CrO{sub 4}){sup 2-} tetrahedra. The interlayers of these compounds contain either monovalent or divalent cations, as well as H{sub 2}O groups that are either bonded to the interlayer cation or are held in place by H bonding only. We explore the relationships between sheet topologies and interlayer configuration in these compounds. - Graphical abstract: Eight uranyl chromate compounds containing sheet structural units built from uranyl pentagonal bipyramids and (CrO{sub 4}){sup 2-} tetrahedra are reported. Relationships between sheet topologies and interstitial constituents is examined. Highlights: Black-Right-Pointing-Pointer Eight uranyl Cr(VI) compounds with sheet structural units are reported. Black-Right-Pointing-Pointer Relationships between the topology of the uranyl chromate sheets and interlayers are examined. Black-Right-Pointing-Pointer Uranyl and chromate polyhedra form a topologically novel sheet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A fast method for optical simulation of flood maps of light-sharing detector modules

Optical simulation of the detector module level is highly desired for Position Emission Tomography (PET) system design. Commonly used simulation toolkits such as GATE are not efficient in the optical simulation of detector modules with complicated light-sharing configurations, where a vast amount of photons need to be tracked. Here, we present a fast approach based on a simplified specular reflectance model and a structured light-tracking algorithm to speed up the photon tracking in detector modules constructed with polished finish and specular reflector materials. We also simulated conventional block detector designs with different slotted light guide patterns using the new approach and compared the outcomes with those from GATE simulations. And while the two approaches generated comparable flood maps, the new approach was more than 200–600 times faster. The new approach has also been validated by constructing a prototype detector and comparing the simulated flood map with the experimental flood map. The experimental flood map has nearly uniformly distributed spots similar to those in the simulated flood map. In conclusion, the new approach provides a fast and reliable simulation tool for assisting in the development of light-sharing-based detector modules with a polished surface finish and using specular reflector materials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Charge sharing in pixelated semiconductor sensors

The charge sharing between neighboring pixels in pixelated sensors can be used to measure particle or x-ray coordinates with accuracy better than the pixel pitch. The accurate model of the charge distribution shape is essential to achieve ultimate coordinate accuracy. The charge sharing is caused by charge carriers' diffusion on the path from the generation point to pixels. This paper is focused on the diffusion of the initially compact charge cloud in the field free region. The diffusion equation solutions are obtained using separation of variable and Fourier synthesis method for different initial conditions and resulting charge distributions are integrated over pixel areas. In conclusion, the look up table containing pre-calculated values for pixel charge fractions is proposed to speed up numerical calculations.

47 OTHER INSTRUMENTATION↗

Structural basis for oligoclonal T cell recognition of a shared p53 cancer neoantigen

Adoptive cell therapy (ACT) with tumor-specific T cells can mediate cancer regression. The main target of tumor-specific T cells are neoantigens arising from mutations in self-proteins. Although the majority of cancer neoantigens are unique to each patient, and therefore not broadly useful for ACT, some are shared. We studied oligoclonal T-cell receptors (TCRs) that recognize a shared neoepitope arising from a driver mutation in the p53 oncogene (p53R175H) presented by HLA-A2. Here we report structures of wild-type and mutant p53–HLA-A2 ligands, as well as structures of three tumor-specific TCRs bound to p53R175H–HLA-A2. These structures reveal how a driver mutation in p53 rendered a self-peptide visible to T cells. The TCRs employ structurally distinct strategies that are highly focused on the mutation to discriminate between mutant and wild-type p53. The TCR–p53R175H–HLA-A2 complexes provide a framework for designing TCRs to improve potency for ACT without sacrificing specificity.

60 APPLIED LIFE SCIENCES↗

Unlocking Li superionic conductivity in face-centred cubic oxides via face-sharing configurations

Oxides with a face-centred cubic (fcc) anion sublattice are generally not considered as solid-state electrolytes as the structural framework is thought to be unfavourable for lithium (Li) superionic conduction. Here we demonstrate Li superionic conductivity in fcc-type oxides in which face-sharing Li configurations have been created through cation over-stoichiometry in rocksalt-type lattices via excess Li. We find that the face-sharing Li configurations create a novel spinel with unconventional stoichiometry and raise the energy of Li, thereby promoting fast Li-ion conduction. The over-stoichiometric Li–In–Sn–O compound exhibits a total Li superionic conductivity of 3.38 × 10 -4 S cm -1 at room temperature with a low migration barrier of 255 meV. Our work unlocks the potential of designing Li superionic conductors in a prototypical structural framework with vast chemical flexibility, providing fertile ground for discovering new solid-state electrolytes.

36 MATERIALS SCIENCE↗

Learning-based traffic signal control algorithms with neighborhood information sharing: An application for sustainable mobility

Here, this research applies R-Markov Average Reward Technique based reinforcement learning (RL) algorithm, namely RMART, for vehicular signal control problem leveraging information sharing among signal controllers in connected vehicle environment. We implemented the algorithm in a network of 18 signalized intersections and compare the performance of RMART with fixed, adaptive, and variants of the RL schemes. Results show significant improvement in system performance for RMART algorithm with information sharing over both traditional fixed signal timing plans and real time adaptive control schemes. Additionally, the comparison with reinforcement learning algorithms including Q learning and SARSA indicate that RMART performs better at higher congestion levels. Further, a multi-reward structure is proposed that dynamically adjusts the reward function with varying congestion states at the intersection. Finally, the results from test networks show significant reduction in emissions (CO, CO 2 , NO x , VOC, PM 10 ) when RL algorithms are implemented compared to fixed signal timings and adaptive schemes.

33 ADVANCED PROPULSION SYSTEMS↗

Dark matter, shared asymmetries, and galactic gamma ray signals

We introduce a novel dark matter scenario where the visible sector and the dark sector share a common asymmetry. The two sectors are connected through an unstable mediator with baryon number one, allowing the standard model baryon asymmetry to be shared with dark matter via semi-annihilation. The present-day abundance of dark matter is then set by thermal freeze-out of this semi-annihilation process, yielding an asymmetric version of the WIMP miracle as well as promising signals for indirect detection experiments. As a proof of concept, we find a viable region of parameter space consistent with the observed Fermi excess of GeV gamma rays from the galactic center.

79 ASTRONOMY AND ASTROPHYSICS↗

Why don't we share data and code? Perceived barriers and benefits to public archiving practices

The biological sciences community is increasingly recognizing the value of open, reproducible and transparent research practices for science and society at large. Despite this recognition, many researchers fail to share their data and code publicly. This pattern may arise from knowledge barriers about how to archive data and code, concerns about its reuse, and misaligned career incentives. Here, we define, categorize and discuss barriers to data and code sharing that are relevant to many research fields. We explore how real and perceived barriers might be overcome or reframed in the light of the benefits relative to costs. By elucidating these barriers and the contexts in which they arise, we can take steps to mitigate them and align our actions with the goals of open science, both as individual scientists and as a scientific community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Adapting federated cyberinfrastructure for shared data collection facilities in structural biology

Early stage experimental data in structural biology is generally unmaintained and inaccessible to the public. It is increasingly believed that this data, which forms the basis for each macromolecular structure discovered by this field, must be archived and, in due course, published. Furthermore, the widespread use of shared scientific facilities such as synchrotron beamlines complicates the issue of data storage, access and movement, as does the increase of remote users. This work describes a prototype system that adapts existing federated cyberinfrastructure technology and techniques to significantly improve the operational environment for users and administrators of synchrotron data collection facilities used in structural biology. This is achieved through software from the Virtual Data Toolkit and Globus, bringing together federated users and facilities from the Stanford Synchrotron Radiation Lightsource, the Advanced Photon Source, the Open Science Grid, the SBGrid Consortium and Harvard Medical School. The performance and experience with the prototype provide a model for data management at shared scientific facilities.

59 BASIC BIOLOGICAL SCIENCES↗

AMRZone: A Runtime AMR Data Sharing Framework For Scientific Applications

Frameworks that facilitate runtime data sharing across multiple applications are of great importance for scientific data analytics. Although existing frameworks work well over uniform mesh data, they can not effectively handle adaptive mesh refinement (AMR) data. Among the challenges to construct an AMR-capable framework include: (1) designing an architecture that facilitates online AMR data management; (2) achieving a load-balanced AMR data distribution for the data staging space at runtime; and (3) building an effective online index to support the unique spatial data retrieval requirements for AMR data. Towards addressing these challenges to support runtime AMR data sharing across scientific applications, we present the AMRZone framework. Experiments over real-world AMR datasets demonstrate AMRZone's effectiveness at achieving a balanced workload distribution, reading/writing large-scale datasets with thousands of parallel processes, and satisfying queries with spatial constraints. Moreover, AMRZone's performance and scalability are even comparable with existing state-of-the-art work when tested over uniform mesh data with up to 16384 cores; in the best case, our framework achieves a 46% performance improvement.

Zhang, Wenzhao↗

Virtual Cable Impedance based Load Sharing in a Microgrid for Parallel Connected Grid Forming Converters

This paper presents a novel approach to power sharing between direct connected grid-forming converters, utilizing virtual cable impedance and droop-based outer loop control. To enhance stability, resistive droop is implemented, while virtual cable impedance with non-zero resistive and inductive components ensures improved power sharing. The inner loop controller employs a Lyapunov energy function to achieve superior dynamic performance. The proposed control architecture is validated through comprehensive modeling and real-time processor-in-the-loop simulations, demonstrating its robustness and efficiency under various operating conditions. The results highlight the potential of this control strategy to improve the reliability and efficiency of renewable energy systems. Additionally, a comparative analysis with traditional methods underscores the advantages of the proposed approach in terms of stability and performance. The proposed control architecture offers a scalable and flexible solution for grid-forming converters, enabling seamless integration of renewable energy sources. Its robustness and adaptability make it an attractive solution for real-world applications. Furthermore, the approach can be extended to other power electronic systems, enhancing overall system performance and efficiency. By providing a reliable and efficient control strategy, this paper contributes to the advancement of renewable energy systems and their adoption in the energy sector. The proposed control strategy has far-reaching implications for the widespread adoption of renewable energy sources, enabling a more sustainable and efficient energy future. The overall system is modeled in MATLAB/Simulink and PLECS software domain.

grid forming converters (GFM)↗

Optimization of Dynamic Ride-Sharing by Considering User Preference Through Discount and Delay Tolerance

Dynamic ride-sharing (DRS) has been projected to be a key solution to lowering system-wide congestion. Despite recent development progress, demand studies for DRS suggest low levels of willingness for travelers to use such services. The disconnect between DRS system designs and user preferences limits the application impacts of DRS in the real world. Therefore, this paper aims to design a new DRS system by considering the user preferences of choices under different levels of services. In this study, an agent-based approach is used to model a fleet of shared vehicles that allows DRS. An optimization model is developed to match riders to vehicles while accounting for traveler delay and delay acceptance. Travelers are also dynamically issued predictive discounts to incentivize them to accept longer trip delays. Results show that the proposed approach can improve system efficiency by increasing average vehicle occupancy by up to 1.0 persons/trip and DRS acceptance up to 38.9% depending on fleet size. Additionally, congestion is eased through the decrease of empty vehicle miles traveled by up to 7.1%.

Paul, Joseph↗

Secure and Privacy Aware Data Sharing Approach for Smart Electric Vehicles

The integration of smart electric vehicles (SEVs) into smart cities marks a significant step toward creating efficient, sustainable, and connected urban spaces. However, secure and private data sharing is a major challenge as SEVs connect with smart city systems. The interaction between SEVs and consumer electronic devices (CEDs) raises serious concerns about data security and privacy. Here, to address these challenges, this article presents how blockchain technology and federated learning (FL) can address these issues. The proposed approach provides a secure and privacy-aware framework for data exchange between SEVs and CEDs in smart cities. The experiment results demonstrate the effectiveness of the proposed framework for secure data sharing and maintaining system reliability in smart city environments. It also enables trust and promotes the widespread adoption of interconnected urban technologies.

Das, Debashis [Meharry Medical College, Nashville,↗

Constitutive and inducible oleoresin defenses share genetic architectures and mechanisms in Pinus taeda

The oleoresin defense system of loblolly pine (Pinus taeda) protects trees from insects and pathogens and is an important source of renewable biofuels and chemicals, but the genetic basis of oleoresin production is poorly understood. We characterized the genetic architecture of oleoresin flow, resin canal number, stem wood terpene content, and monoterpene composition in two clonal populations of P. taeda. We used quantitative genetic analyses, genome-wide association studies (GWASs), multiplex network learning, and gene expression profiling to elucidate shared gene networks underlying defense traits and to identify high-quality candidates for breeding and engineering loblolly pine. Genetic analyses revealed polygenic inheritance and trait-to-trait correlations provide strong evidence for shared genes regulating constitutive and induced oleoresin flow. We identified 236 single nucleotide polymorphisms associated with oleoresin flow, resin canal number, and terpene composition and highlight candidate genes likely involved in terpene biosynthesis, cambial meristem reprogramming, and pathogen perception and immune signaling. Fourteen GWAS candidates were methyl jasmonate-responsive in tissues where resin canals initiate and terpene production occurs. Integrating quantitative genetics, GWAS, gene expression, and multiplex network analyses enabled the prioritization of high-quality candidate genes. This work advances the development of more resilient loblolly pine optimized for ecological performance, renewable chemical, and biofuel production.

genome-wide association study↗

D and D knowledge management information tool - a web based system developed to share D and D knowledge worldwide

Deactivation and decommissioning (D and D) work is a high risk and technically challenging enterprise within the U.S. Department of Energy complex. During the past three decades, the DOE's Office of Environmental Management has been in charge of carrying out one of the largest environmental restoration efforts in the world: the cleanup of the Manhattan Project legacy. In today's corporate world, worker experiences and knowledge that have developed over time represent a valuable corporate asset. The ever-dynamic workplace, coupled with an aging workforce, presents corporations with the ongoing challenge of preserving work-related experiences and knowledge for cross-generational knowledge transfer to the future workforce [5]. To prevent the D and D knowledge base and expertise from being lost over time, the DOE and the Applied Research Center at Florida International University (FIU) have developed the web-based Knowledge Management Information Tool (KM-IT) to capture and maintain this valuable information in a universally available and easily accessible and usable system. The D and D KM-IT was developed in collaboration with DOE Headquarters (HQ), the Energy Facility Contractors Group (EFCOG), and the ALARA [as low as reasonably achievable] Centers at Savannah River Sites to preserve the D and D information generated and collected by the D and D community. This is an open secured system that can be accessed from https://www.dndkm.org over the web and through mobile devices at https://m.dndkm.org. This knowledge system serves as a centralized repository and provides a common interface for D and D-related activities. It also improves efficiency by reducing the need to rediscover knowledge and promotes the reuse of existing knowledge. It is a community-driven system that facilitates the gathering, analyzing, storing, and sharing of knowledge and information within the D and D community. It assists the DOE D and D community in identifying potential solutions to their problem areas by using the vast resources and knowledge base available throughout the global D and D community. The D and D KM-IT offers a mechanism to the global D and D community for searching relevant D and D information and is focused on providing a single point of access into the collective knowledge base of the D and D community within and outside of the DOE. Collecting information from subject matter specialists, it builds a knowledge repository for future reference archiving Lessons Learned, Best Practices, ALARA reports, and other relevant documents and maintains a secured collaboration platform for the global D and D community to share knowledge. With the dynamic nature and evolution of the D and D knowledge base due to multiple factors such as changes in the workforce, new technologies and methodologies, economics, and regulations, the D and D KM-IT is being developed in a phased and modular fashion. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

S-QGPU: Shared quantum gate processing unit for distributed quantum computing

We propose a distributed quantum computing (DQC) architecture in which individual small-sized quantum computers are connected to a shared quantum gate processing unit (S-QGPU). The S-QGPU comprises a collection of hybrid two-qubit gate modules for remote gate operations. In contrast to conventional DQC systems, where each quantum computer is equipped with dedicated communication qubits, S-QGPU effectively pools the resources (e.g., the communication qubits) together for remote gate operations, and, thus, significantly reduces the cost of not only the local quantum computers but also the overall distributed system. Our preliminary analysis and simulation show that S-QGPU's shared resources for remote gate operations enable efficient resource utilization. When not all computing qubits (also called data qubits) in the system require simultaneous remote gate operations, S-QGPU-based DQC architecture demands fewer communication qubits, further decreasing the overall cost. Alternatively, with the same number of communication qubits, it can support a larger number of simultaneous remote gate operations more efficiently, especially when these operations occur in a burst mode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗