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At least 577 records · Page 32

2023 Roadmap on molecular modelling of electrochemical energy materials

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO 2 reduction reaction, and fuel cell applications.

25 ENERGY STORAGE↗

Generation of a chromosome-scale genome assembly of the insect-repellent terpenoid-producing Lamiaceae species, Callicarpa americana

Plants exhibit wide chemical diversity due to the production of specialized metabolites that function as pollinator attractants, defensive compounds, and signaling molecules. Lamiaceae (mints) are known for their chemodiversity and have been cultivated for use as culinary herbs, as well as sources of insect repellents, health-promoting compounds, and fragrance. We report the chromosome-scale genome assembly of Callicarpa americana L. (American beautyberry), a species within the early-diverging Callicarpoideae clade of Lamiaceae, known for its metallic purple fruits and use as an insect repellent due to its production of terpenoids. Using long-read sequencing and Hi-C scaffolding, we generated a 506.1-Mb assembly spanning 17 pseudomolecules with N50 contig and N50 scaffold sizes of 7.5 and 29.0 Mb, respectively. In all, 32,164 genes were annotated, including 53 candidate terpene synthases and 47 putative clusters of specialized metabolite biosynthetic pathways. Our analyses revealed 3 putative whole-genome duplication events, which, together with local tandem duplications, contributed to gene family expansion of terpene synthases. Kolavenyl diphosphate is a gateway to many of the bioactive terpenoids in C. americana; experimental validation confirmed that CamTPS2 encodes kolavenyl diphosphate synthase. Syntenic analyses with Tectona grandis L. f. (teak), a member of the Tectonoideae clade of Lamiaceae known for exceptionally strong wood resistant to insects, revealed 963 collinear blocks and 21,297 C. americana syntelogs. Access to the C. americana genome provides a road map for rapid discovery of genes encoding plant-derived agrichemicals and a key resource for understanding the evolution of chemical diversity in Lamiaceae.

59 BASIC BIOLOGICAL SCIENCES↗

A reversible Renilla luciferase protein complementation assay for rapid identification of protein-protein interactions reveals the existence of an interaction network involved in xyloglucan biosynthesis in the plant Golgi apparatus

A growing body of evidence suggests that protein–protein interactions (PPIs) occur amongst glycosyltransferases (GTs) required for plant glycan biosynthesis (e.g. cell wall polysaccharides and N-glycans) in the Golgi apparatus, and may control the functions of these enzymes. However, identification of PPIs in the endomembrane system in a relatively fast and simple fashion is technically challenging, hampering the progress in understanding the functional coordination of the enzymes in Golgi glycan biosynthesis. To solve the challenges, we adapted and streamlined a reversible Renilla luciferase protein complementation assay (Rluc-PCA), originally reported for use in human cells, for transient expression in Nicotiana benthamiana. We tested Rluc-PCA and successfully identified luminescence complementation amongst Golgi-localizing GTs known to form a heterodimer (GAUT1 and GAUT7) and those which homooligomerize (ARAD1). In contrast, no interaction was shown between negative controls (e.g. GAUT7, ARAD1, IRX9). Rluc-PCA was used to investigate PPIs amongst Golgi-localizing GTs involved in biosynthesis of hemicelluloses. Although no PPI was identified among six GTs involved in xylan biosynthesis, Rluc-PCA confirmed three previously proposed interactions and identified seven novel PPIs amongst GTs involved in xyloglucan biosynthesis. Notably, three of the novel PPIs were confirmed by a yeast-based split-ubiquitin assay. Finally, Gateway-enabled expression vectors were generated, allowing rapid construction of fusion proteins to the Rluc reporters and epitope tags. In conclusion, our results show that Rluc-PCA coupled with transient expression in N. benthamiana is a fast and versatile method suitable for analysis of PPIs between Golgi resident proteins in an easy and mid-throughput fashion in planta.

59 BASIC BIOLOGICAL SCIENCES↗

Population and decay of a K π = 8 – two-quasineutron isomer in Pu 244

Here, the decay of a K π = 8 – isomer in 244 Pu and the collective band structures populating the isomer were studied using deep inelastic excitations with 47 Ti and 208 Pb beams, respectively. Precise measurements of M1/E2 branching ratios in the band confirm a 9/2 – [734] ν Ⓧ7/2 + [624] ν configuration assignment for the isomer, validating the systematics of K π = 8 – , two-quasineutron isomers observed in even-Z, N = 150 isotones. These isomers around the deformed shell gap at N = 152 provide critical benchmarks for theoretical predictions of single-particle energies in this gateway region to superheavy nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗

High-resolution X-ray structure of Gln143Asn manganese superoxide dismutase captures multiple hydrogen peroxide-binding sites

Human mitochondrial manganese superoxide dismutase (MnSOD) converts superoxide into hydrogen peroxide and molecular oxygen, serving as a key defence against oxidative damage. Despite extensive studies, the full structural characterization of H 2 O 2 -binding sites in MnSOD remains largely unexplored. Previous H 2 O 2 -soaked MnSOD structures have identified two distinct H 2 O 2 -binding sites: one directly ligated to the catalytic manganese (LIG position) and another at the active-site gateway (PEO position) between the second-shell residues Tyr34 and His30. In this study, a kinetically impaired Gln143Asn MnSOD variant is used to trap and explore additional H 2 O 2 -binding sites beyond the second-shell solvent gate. In the wild-type enzyme, Gln143 mediates proton transfers with the manganese-bound solvent (WAT1) to drive redox cycling of the metal, which is necessary for effective superoxide dismutation. Substitution with Asn stalls catalysis because the increased distance from WAT1 disrupts critical proton-coupled electron-transfer (PCET) events, and the redox cycling of the active-site metal is impaired. This, in turn, stalls the electrostatic cycling of positive charge on the enzyme surface and enhances the likelihood of trapping transient H 2 O 2 -bound states in this variant. The results reveal several H 2 O 2 molecules leading up to the active site, in addition to the canonical LIG and PEO positions.

Dasgupta, Medhanjali [University of Nebraska Medic↗

Packaged scalable energy information systems for hotels

Purpose: Building energy information systems (EIS) are performance monitoring software, data acquisition hardware and communication systems used to store, analyze and display building energy data. Some $60bn are spent annually on wasted energy in the US buildings, and actions taken based on EIS data can enable operational energy savings of approximately 10 per cent in the US commercial sector (approximately two quads of primary energy). However, EIS adoption is low because of various technical and market challenges. This paper aims to provide technical specifications for standardized EIS packages that can help overcome barriers and accelerate scale. Design/methodology/approach: Here, a five-step approach was followed: identifying business drivers as key determinants for hotel sector-specific packages; addressing heterogeneity to develop standardized, tiered packages; determining performance metrics for key stakeholders; recommending streamlined data architecture; and developing visualization enabling insights and actions. Findings: Technical specifications for two tiers (entry and advanced) of EIS packages for hotels have been developed. EIS vendor, integrator and client organization’s facilities and IT staff have been considered as key stakeholders. Findings from six field demonstrations show benefits of cost-effectiveness, through reduced transactional, first and operational costs, scalability, by accommodating heterogeneity across the building sub-sector, simplicity, by integrating meters, gateways and software in the package and actionability in organizations, across various decision-making levels. Originality/value: Building owners and operators can use these specifications to ease procurement and installation of EIS in their facilities. EIS software vendors can use them to develop new product offerings for underserved sectors.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Towards Reducing the Data Exfiltration Surface for the Insider Threat

Unauthorized data exfiltrations from both insiders and outsiders are costly and damaging. Network communication resources can be used for transporting data illicitly out of the enterprise or cloud. Combined with built-in malware copying utilities, we define this as comprising the Data Exfiltration Surface (DXS). For securing valuable data, it is desirable to reduce the DXS and maintain controls on the egress points. Our approach is to host the data in a protected enclave that includes novel software Data Diode (SDD) installed on a secured, border gateway. The SDD allows copying data into the enclave systems but denies data from being copied out. Simultaneously, it permits remote access with remote desktop and console applications. Our tests demonstrate that we are able to effectively reduce the DXS and we are able to protect data from being exfiltrated through the use of the SDD.

Schlicher, Bob G↗

VAC: A Software Approach to Resilient SCADA Automation

To better secure critical infrastructure, especially power systems, this paper introduces a virtual SCADA automation controller. The automation controller is a gateway into a power subsystem, making it a valuable target for cyber-attacks that could cut it off from the control center and cause a loss of view and control. To prevent this, the Virtual Automation Controller (VAC) is a backup device that mirrors the capabilities of the physical controller. It can communicate via Modbus and DNP3 and is containerized so it can be deployed on a variety of platforms. Furthermore, it utilizes software-defined networking to quickly disconnect a failed automation controller and preserve its state for forensics. The VAC gives system operators time to replace the failed controller and prevents dangerous and costly damage to power systems. The VAC is compared against the SEL 3505-3 RTAC and shown to have the necessary features to act as a failover controller.

Johnson, Jordan↗

Optimal Power Flow Pursuit

This paper considers distribution networks featuring inverter-interfaced distributed energy resources, and develops distributed feedback controllers that continuously drive the inverter output powers to solutions of AC optimal power flow (OPF) problems. Particularly, the controllers update the power setpoints based on voltage measurements as well as given (time-varying) OPF targets, and entail elementary operations implementable onto low-cost microcontrollers that accompany power-electronics interfaces of gateways and inverters. The design of the control framework is based on suitable linear approximations of the AC power-flow equations as well as Lagrangian regularization methods. Convergence and OPF-target tracking capabilities of the controllers are analytically established. Overall, the proposed method allows to bypass traditional hierarchical setups where feedback control and optimization operate at distinct time scales, and to enable real-time optimization of distribution systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Improved PV System Control Strategies to Reduce Power Management Costs in Nanogrids

An improved PV system control method is proposed to reduce nanogrid operation costs in this paper. A model including it various components such as photovoltaic (PV) systems, energy storage systems (ESSs), gateways, and household loads is considered with the constraints of the ESS, PV irradiance from real data, and household load. We designed an optimal economic dispatch strategy with an improved PV system control method. Combining the proposed optimal economic dispatch and PV system control strategies, it can improve the control performance for both transient and steady-state responses thereby enabling the maximum power to be extracted from the PV. Consequently, the PV power is maximized, which allows the ESS to use less power and sell the surplus to external power sources, which means the proposed method decreases the nanogrid operation costs. Furthermore, this performance is verified via nanogrid simulations and PV experimental kit.

PV system control↗

BASTet: Shareable and Reproducible Analysis and Visualization of Mass Spectrometry Imaging Data via OpenMSI

Mass spectrometry imaging (MSI) is a transformative imaging method that supports the untargeted, quantitative measurement of the chemical composition and spatial heterogeneity of complex samples with broad applications in life sciences, bioenergy, and health. While MSI data can be routinely collected, its broad application is currently limited by the lack of easily accessible analysis methods that can process data of the size, volume, diversity, and complexity generated by MSI experiments. The development and application of cutting-edge analytical methods is a core driver in MSI research for new scientific discoveries, medical diagnostics, and commercial-innovation. However, the lack of means to share, apply, and reproduce analyses hinders the broad application, validation, and use of novel MSI analysis methods. To address this central challenge, we introduce the Berkeley Analysis and Storage Toolkit (BASTet), a novel framework for shareable and reproducible data analysis that supports standardized data and analysis interfaces, integrated data storage, data provenance, workflow management, and a broad set of integrated tools. Based on BASTet, we describe the extension of the OpenMSI mass spectrometry imaging science gateway to enable web-based sharing, reuse, analysis, and visualization of data analyses and derived data products. Here, we demonstrate the application of BASTet and OpenMSI in practice to identify and compare characteristic substructures in the mouse brain based on their chemical composition measured via MSI.

97 MATHEMATICS AND COMPUTING↗

Cell wall composition profiling of parasitic giant dodder ( C uscuta reflexa ) and its hosts: a priori differences and induced changes

Summary Host plant penetration is the gateway to survival for holoparasitic Cuscuta and requires host cell wall degradation. Compositional differences of cell walls may explain why some hosts are amenable to such degradation while others can resist infection. Antibody‐based techniques for comprehensive profiling of cell wall epitopes and cell wall‐modifying enzymes were applied to several susceptible hosts and a resistant host of Cuscuta reflexa and to the parasite itself. Infected tissue of Pelargonium zonale contained high concentrations of de‐esterified homogalacturonans in the cell walls, particularly adjacent to the parasite's haustoria. High pectinolytic activity in haustorial extracts and high expression levels of pectate lyase genes suggest that the parasite contributes directly to wall remodeling. Mannan and xylan concentrations were low in P. zonale and in five susceptible tomato introgression lines, but high in the resistant Solanum lycopersicum cv M82, and in C. reflexa itself. Knowledge of the composition of resistant host cell walls and the parasite's own cell walls is useful in developing strategies to prevent infection by parasitic plants.

Johnsen, Hanne R.↗

HLRW management during MR reactor decommissioning in NRC 'Kurchatov Institute'

A program of decommissioning of MR research reactor in the Kurchatov institute started in 2008. The decommissioning work presumed a preliminary stage, which included: removal of spent fuel from near reactor storage; removal of spent fuel assemble of metal liquid loop channel from a core; identification, sorting and disposal of radioactive objects from gateway of the reactor; identification, sorting and disposal of radioactive objects from cells of HLRW storage of the Kurchatov institute for radwaste creating form the decommissioning of MR. All these works were performed by a remote controlled means with use of a remote identification methods of high radioactive objects. A distribution of activity along high radiated objects was measured by a collimated radiometer installed on the robot Brokk-90, a gamma image of the object was registered by gamma-visor. Spectrum of gamma radiation was measured by a gamma locator and semiconductor detector system. For identification of a presence of uranium isotopes in the HLRW a technique, based on the registration of characteristic radiation of U, was developed. For fragmentation of high radiated objects was used a cold cutting technique and dust suppression system was applied for reduction of volume activity of aerosols in air. The management of HLRW was performed by remote controlled robots Brokk-180 and Brokk-330. They executed sorting, cutting and parking of high radiated part of contaminated equipment. The use of these techniques allowed to reduce individual and collective doses of personal performed the decommissioning. The average individual dose of the personnel was 1,9 mSv/year in 2011, and the collective dose is estimated by 0,0605 man x Sv/year. Use of the remote control machines enables reducing the number of working personal (20 men) and doses. X-ray spectrometric methods enable determination of a presence of the U in high radiated objects and special cans and separation of them for further spent fuel inspection. The sorting of radwaste enabled shipping of the LLRW and ILRW to special repositories and keeping of the HLRW for decay in the Kurchatov institute repository. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

TH-D-16A-01: Medical Physics Workshop: Editorial Vision and Guidance On Writing and Reviewing Papers

On January 1, 2014, editorial leadership of Medical Physics passed from esteemed long-time Editor Bill Hendee to a collective editorial group composed of the three presenters listed above. In this presentation, we would like to outline our vision for the future of Medical Physics and review recent work-in-progress initiatives to implement this vision. Finally, we will close with guidance to authors on how to write a good Medical Physics paper. Vision for Medical Physics and current initiatives: Jeff Williamson, Editor-in-Chief We cannot improve on Dr. Hendee's succinct vision statement “to continue the Journal's tradition of publishing the very best science that propels our discipline forward and improves our contribution to patient care.” More concretely, the Journal should be s the preeminent forum for electronic exchange of cutting edge medical physics science. We seek to identify the best contributions in (a) high impact clinical physics innovations; (b) clinical translation and validation of basic science innovations; or (c) cutting edge basic science developments with potential for patient care improvements. Among the challenges and opportunities we face are: are electronic-only and open access publishing; trends towards more interactive, social-media based scientific communities; and diversification of the medical physics research, authorship, and readership domains, including clinical applications quite foreign to core ABR clinical competencies. To address these issues over the next 3 years, we have reduced the size of our Editorial Board and focused its efforts on improving the Journal's impact through 4 working groups (WGs): WG-1: Review process quality and selectivity Creation of 120 member Board of Associate Editors to improve review uniformity by placing Ms. management in fewer hands New reviewer guidelines and templates Answer: “what is the scope of medical physics research?” Recursive taxonomy for tagging review expertise and article contents WG-2 Improving reader experience Redesigning http://MedPhys.org to host interactive features and gateway to electronic issue archive Experimentation with interactive features beginning with “Point/Counterpoint” Data mining and Journal quality evaluation Find out who are audiences are Identify characteristics of high impact articles Measure effectiveness of innovations Outreach to related communities Special issues presenting high-impact work in designated subcommunities Addressing the needs of new research constituencies: engineers, biophysicists, clinicians Guidelines and templates for reviewers and associate editors: Shiva Das, Therapy Physics Editor We will discuss the Med. Phys. review process and a new initiative to create review templates that attempts to address current shortcomings. Template design is informed by the literature on of the review process effectiveness and practices of other journals. Its goals are to provide authors more constructive criticism to improve the manuscript; quantifying perceived importance and potential impact; and providing structured sections that prompt the reviewer to addresses important technical and editorial elements. While the template is recommended to be used, reviewers could alternatively enter their comments in the older free-form style. The expectations of the template are that it will enable consistently thorough, high quality reviews that accurately separate acceptable vs. substandard submissions but continue our tradition of helping authors to enhance papers with high potential. Ultimately, the goal is to reduce variability and subjectivity in the peer-review process, in turn leading to articles with higher research and clinical impact. We will also discuss interesting perspectives from several journals on aspects of the peer-review process such as public input via comments, influence of author-suggested reviewers, and bias in reviewer selection. Writing good scientific papers and responding to critiques: Mitch Goodsitt, Imaging Physics Editor The essential components of the abstract, introduction, methods, discussion and conclusion sections, as well as the desired writing style and style of the figures and tables will be reviewed. Publishable Medical Physics Ms. must include a clear and concise statement of the novelty and clinical and/or scientific importance of their work. Examples of novelty include: new technical solution to an important clinical problem; new generalizable knowledge; or first demonstration that an existing engineering solution solves a clinical problem. Authors must also include: sufficient background information and rationale; enough detail that the work can be reproduced by others; sufficient statistical analysis to refute or validate their hypothesis, how it compares to; is distinct from, and improves upon others' work; and the limitations of their study. When the authors receive critiques from the referees and associate editor, the authors should provide a detailed point-bypoint response to each comment. We now ask that the authors' rebuttal include the text of the original criticism, the authors' response, and the modified text along with the line numbers in the revised article. We also ask that the new text be highlighted in a different font color in the revised submission. These changes and others will be discussed. Their purpose is to facilitate the review process.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Devices for Diagnostics and Lithium Collection on the T-11M and T-10 Tokamaks. First Results

The use of lithium as a material of the tokamak in-vessel plasma-facing components made it necessary to develop appropriate diagnostic instruments. For the T-10 and T-11M tokamaks, devices have been developed that allow one to investigate the processes of lithium transport in the tokamak scrape-off layer, the dynamics of lithium deposition at different temperatures of the collecting surface in real time by using a piezoelectric quartz detector, adsorption and desorption of the plasma-forming gas by lithium, and the influence of the electric field on the process of lithium collection. The plasma parameters are monitored using Langmuir probes. The developed devices can be used to extract lithium deposited on the tokamak vessel wall without breaking vacuum conditions. For these purposes, a gateway and a vacuum input without bellows have been designed on the basis of an innovative liquid-metal coupling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Quantifying the Impact of Advanced Web Platforms on High Performance Computing Usage

The deployment of Science Gateways for High Performance Computing (HPC) systems can alter long-accepted usage patterns on supercomputing systems in positive ways as an ever-increasing number of users migrate their workflows to HPC systems. Idaho National Laboratory (INL) has deployed two separate advanced web platforms, Open OnDemand and NICE DCV, for integration with HPC resources to improve web accessibility for HPC users. Researchers conducted a multi-year study on how HPC usage pat- terns changed in the presence of these platforms. This work reports the results of that study and quantifies the observed impacts, including adoption by visualization and Jupyter Notebook/Lab users, decreased job submission friction, rapid uptake of HPC by Windows users, and increased overall system utilization. The most significant impacts were observed from the deployment of Open OnDemand, and this work also identifies some best practices for Open OnDemand deployment for HPC datacenters.

97 MATHEMATICS AND COMPUTING↗