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At least 1,081 records · Page 60

From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion and storage, etc. Engineering graphene properties often relies on its controllable functionalization, defect formation and patterning, and reactive gas etching. In this chapter, we survey the dynamics of graphene using classical and quantum-classical dynamics methods. We discuss the reactivity, scattering, and transmission of atomic and ionic species including Ar cluster ion, H/D, and H+/D+ on graphene flakes of various sizes, focusing on the atomic-scale motion and energy dissipation pathways involved in forming and breaking covalent bonding. Discussions on the nuclear quantum effects of light species, the effects of isotopic substitution, and the methodologies for such modeling are also included.

Garashchuk, Sofiya V.↗

Single-Molecule Electron Transport in Peptoids

Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure−function relationships, enabling applications in energy storage and biomedical materials. Despite recent progress, the role of sequence and conformation on electron transport in peptoid molecules is not fully understood. Here, we synthesize a library of peptoid oligomers and characterize their molecular electronic properties using the scanning tunneling microscope-break junction (STM-BJ) technique. Our results show well-defined electron transport behavior for peptoid sequences containing aromatic side groups lacking hydrogen bonds (H-bonds) and without chemical substitutions at the N−C α position. This behavior fundamentally differs from electron transport in peptides, where H-bond interactions give rise to higher conductance states. All-atom molecular dynamics (MD) simulations are used to understand the conformational heterogeneity of peptoids, and molecular conformations obtained from MD simulations are used in quantum mechanical calculations based on the nonequilibrium Green’s function−density functional theory (NEGF-DFT) formalism. In all cases, computational results are in reasonable qualitative agreement with experiments. Our work demonstrates that the conductance behavior of peptoids depends on monomer identity, including side-chain aromaticity and substitution at the N−C α position. Overall, this work provides new insights into the structure−function relationships governing electron transport in peptoid-based materials and establishes design rules for peptoid-based molecular junctions.

Charge transport↗

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. Here, we illustrate PigmentHunter’s capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna–Matthews–Olson protein, and ring deformation in photosystems I and II.

14 SOLAR ENERGY↗

An Intelligent Power Electronic System for Secondary Use Batteries

This paper presents a plug-and-play power electronic system for integration of multiple energy storage system technologies. The system uses a communication and control architecture with individual developed modules to support scaling to larger systems for the electric grid. An optimization framework is also presented to demonstrate the functionality of the system. This system is shown to work in hardware with a constructed testbed to demonstrate different use cases and systems. Results are presented for a full efficiency cycle test.

Starke, Michael↗

A Fairness-based Distributed Energy Coordination for Voltage Regulation in Distribution Systems

The rapid adoption of photovoltaic (PV) systems combined with falling prices of energy storage is paving the way for a future in which customers could locally supply their energy needs and export surplus power to the grid. However, reverse power flow from multiple sites in a network can cause overvoltage that decreases system reliability and the utilization level of PV system. In this paper, we present a two-stage approach to solve the energy coordination problem in distribution networks. In the first stage, a household with PV and energy storage is optimized to allow customers to adopt different control strategies such as load following and tariff arbitrage. We show that such customer-led control strategies can cause reverse power flows during peak PV generation periods, thus resulting in overvoltage. In such cases, the second stage of the proposed approach is called upon to solve a fairness-based energy coordination problem that can maintain voltages within limits while maximizing the PV generation while fairly distributing the actions among all the PV systems. As a result, each of the resources in the network has equal opportunity to export power and shares the responsibility of voltage regulation. Simulation studies have been carried out on the IEEE 13-bus test feeder to verify the effectiveness of the proposed approach.

Distributed energy resources, fairness, overvoltag↗

Framework for Supporting Adaptive Droop Based Power Electronic Systems

The electric grid is evolving into an electrical network composed of power electronic converters interconnected with renewable and energy storage technologies. This requires the adoption of more advanced control such as volt/var regulation, fast frequency control, and active power frequency response. This work presents a communication and control framework to support dynamically changing droop control segments that can be used for different optimization schemes. Results are presented to work in a controller hardware in the loop testbed.

Starke, Michael↗

Ocelot: An Interactive, Efficient Distributed Compression-As-a-Service Platform With Optimized Data Compression Techniques

Large volumes of data generated by scientific simulations, genome sequencing, and other applications need to be moved among clusters for data collection/analysis. Data compression techniques have effectively reduced data storage and transfer costs. However, users' requirements on interactively controlling both data quality and compression ratios are non-trivial to fulfill. Here, we propose a novel Compression-as-a-Service (CaaS) platform called Ocelot with four important contributions: (1) It offers real-time visualization, interactive compression, and transfer of scientific datasets. (2) It incorporates new strategies for compressing diverse types of datasets more effectively than traditional methods. (3) It provides an effective method for estimating the compression ratio and execution time of compression tasks. (4) Experiments on multiple real-world datasets on geographically distributed computers show that Ocelot can significantly improve data transfer efficiency with a performance gain of more than 10x in computing clusters with relatively slow networks.

compression as a service (CaaS)↗

Topology-imprinting in nonlinear metasurfaces

Flat optical components, or metasurfaces, have transformed optical imaging, data storage, information processing, and biomedical applications by providing unprecedented control over light-matter interactions. These nano-engineered structures enable compact, multidimensional manipulation of light’s amplitude, phase, polarization, and wavefront, producing scalar and vector beams with unique properties such as orbital angular momentum and knotted topologies. This flexibility has potential applications in optical communication and imaging, particularly in complex environments such as atmospheric turbulence and undersea scattering. However, designing metasurfaces for shorter wavelengths, such as visible and ultraviolet light, remains challenging due to fabrication limitations and material absorption. Here, we introduce an innovative concept called topology imprinting using judiciously designed all-dielectric nonlinear optical metasurfaces to replicate desired waveforms at fundamental and harmonic frequencies, opening promising avenues for advanced photonic applications.

42 ENGINEERING↗

Efforts to enhance reproducibility in a human performance research project

Background: Ensuring the validity of results from funded programs is a critical concern for agencies that sponsor biological research. In recent years, the open science movement has sought to promote reproducibility by encouraging sharing not only of finished manuscripts but also of data and code supporting their findings. While these innovations have lent support to third-party efforts to replicate calculations underlying key results in the scientific literature, fields of inquiry where privacy considerations or other sensitivities preclude the broad distribution of raw data or analysis may require a more targeted approach to promote the quality of research output. Methods: We describe efforts oriented toward this goal that were implemented in one human performance research program, Measuring Biological Aptitude, organized by the Defense Advanced Research Project Agency's Biological Technologies Office. Our team implemented a four-pronged independent verification and validation (IV&V) strategy including 1) a centralized data storage and exchange platform, 2) quality assurance and quality control (QA/QC) of data collection, 3) test and evaluation of performer models, and 4) an archival software and data repository. Results: Our IV&V plan was carried out with assistance from both the funding agency and participating teams of researchers. QA/QC of data acquisition aided in process improvement and the flagging of experimental errors. Holdout validation set tests provided an independent gauge of model performance. Conclusions: In circumstances that do not support a fully open approach to scientific criticism, standing up independent teams to cross-check and validate the results generated by primary investigators can be an important tool to promote reproducibility of results.

59 BASIC BIOLOGICAL SCIENCES↗

Species-Specific Duplication Event Associated with Elevated Levels of Nonstructural Carbohydrates in Sorghum bicolor

Simple sugars are the essential foundation to plant life, and thus, their production, utilization, and storage are highly regulated processes with many complex genetic controls. Despite their importance, many of the genetic and biochemical mechanisms remain unknown or uncharacterized. Sorghum, a highly productive, diverse C4 grass important for both industrial and subsistence agricultural systems, has considerable phenotypic diversity in the accumulation of nonstructural sugars in the stem. We use this crop species to examine the genetic controls of high levels of sugar accumulation, identify genetic mechanisms for the accumulation of nonstructural sugars, and link carbon allocation with iron transport. We identify a species-specific tandem duplication event controlling sugar accumulation using genome-wide association analysis, characterize multiple allelic variants causing increased sugar content, and provide further evidence of a putative neofunctionalization event conferring adaptability in Sorghum bicolor. Comparative genomics indicate that this event is unique to sorghum which may further elucidate evolutionary mechanisms for adaptation and divergence within the Poaceae. Furthermore, the identification and characterization of this event was only possible with the continued advancement and improvement of the reference genome. The characterization of this region and the process in which it was discovered serve as a reminder that any reference genome is imperfect and is in need of continual improvement.

59 BASIC BIOLOGICAL SCIENCES↗

Research Priorities and Opportunities in United States Wholesale Electricity Markets

The power system is currently undergoing a number of changes, including a rapidly evolving resource mix, growth of distributed energy resources (DERs), more active consumer participation, increased deployment of energy storage and hybrid resources, and more advanced communication and control requirements. These changes in the power system present numerous technical, economic, implementation, and policy challenges and research opportunities for power system operators. To help address these challenges, a collaboration among five research institutions—Argonne National Laboratory, the National Renewable Energy Laboratory, Lawrence Berkeley National Laboratory, the Electric Power Research Institute, and Johns Hopkins University—has been established to provide technical assistance to the seven U.S. Independent System Operators (ISOs) and Regional Transmission Organizations (RTOs). The 3-year project aims to leverage the advanced methods, tools, datasets, and resources of the collaborators to provide robust analytical support to address the high-priority market challenges that will be faced in the 2- to 10-year time horizon.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Clean Grid Vision: A U.S. Perspective - Chapter 3. Transmission Grid-Supporting Technologies

High renewable penetration will bring different challenges to power system reliability and stability. Reduction of inertia has been of concern for more wide-spread instable events; however, with the advanced control functionalities provided by power electronics interface and proper storage compensation, renewable generators are capable of providing wide-range of grid services that can maintain and improve grid reliability and stability matrices. Many studies and testing has demonstrated those functions and many pilot projects throughout the world had proved the concepts are working.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Building Neutron Scattering Infrastructure in Louisiana for Advanced Materials (Final Report)

The main objective of the Louisiana Consortium for Neutron Scattering (LaCNS) is to build a major neutron scattering infrastructure capable of treating both soft and hard materials. The goal is to create a sustainable effort having the quality, breadth, and depth necessary to produce competitive proposals including collaborative and center type proposals. Our scientific aim is to understand the role of coupling in emergent complex materials and its impact on the structure/property relationship and to explore how to tune the key couplings to guide the design of materials with the desired properties. This naturally includes building a base of users of the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) in Louisiana; to train highly talented graduate and post-doctoral students in synthesis, neutron scattering, and simulation and modeling techniques, thereby helping to produce the next generation of scientist who use neutron scattering techniques as a crucial part of their research. The goal of our hard matter program is to understand the interplay between spin, charge, orbital, and lattice degrees of freedom in carefully selected complex materials. We have made considerable progress on number of complex systems including the oxide Sr3(Ru1-xMnx)2O7 where short-range magnetic ordering with anisotropic spin texture is initiated at the metal-insulator transition that clearly indicates a strong spin-charge coupling. Another critical area is in quantum materials. For example, in the topological semimetal BaMnSb2, we found a 3D canted antiferromagnetic Weyl semimetal with a 2D electronic structure and a nontrivial Berry phase. In addition, in the hexagonal chiral Mn1/3NbS2 system, we found soliton/soliton and soliton/antisoliton domain walls where the application of small fields or small currents can be used to control nanoscopic magnetic domains where the control of domain walls is crucially important for information storage. In addition, chemical transformation investigations were performed on the VISION instrument at Spallation Neutron Source (SNS). The soft matter effort was focused on understanding the role of non-covalent interactions on the structure and dynamics of fluid-based soft matter. One key focus was on sequence-defined (SD) amphiphilic peptoid polymers that allow encoding of molecular interactions and thereby systematic investigations of how charge directs the solution self-assembly of amphiphilic polymers in water. Another important area was on the dynamics of lipids self-assembled into membranes for exploring the permeability and mechanical using both neutron spin echo (NSE) spectroscopy and quasielastic neutron scattering (QENS) to distinguished between viscoelasticity and permeability at the molecular scale. Overall, the LaCNS project was quite successful, generating 145 publications and 245 presentations. Our graduate and post-doctoral students were well trained resulting in positions in national laboratories (Oak Ridge National Laboratory (ORNL), Argonne National Laboratory and Los Alamos National Laboratory), major research universities, and industry. We also developed a uniaxial pressure cell along with ORNL for SNS. A critical goal of this project was to establish a foundation for competing nationally in federally funded research programs. To this end, we were quite successful in generating over twenty-two federally and non-federally funded grants including awards from NSF, DOE, and DOD, and two early career awards. Equally important, we were able to secure a key major piece of instrumentation via a large ARO grant for a state-of-the-art electron microscope.

36 MATERIALS SCIENCE↗

The Effects of Beta Irradiation on the Performance of ATR Fiber Probes

The use of real-time inline monitoring to track the chemical composition of slurries is recognized as a promising method to reduce the processing time of Hanford tank waste. The conversion of waste into glass suitable for long-term storage requires adherence to waste acceptance criteria and process control limits that respectively ensure safe operation of the vitrification facility and suitable glass quality. Real-time measurements of blended waste materials can ensure that the various criteria are met or can be addressed in a timely manner.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Mariner Venus Mercury flight data subsystem.

The flight data subsystem (FDS) discussed handles both the engineering and scientific measurements performed on the MVM'73. It formats the data into serial data streams, and sends it to the modulation/demodulation subsystem for transmission to earth or to the data storage subsystem for storage on a digital tape recorder. The FDS is controlled by serial digital words, called coded commands, received from the central computer sequencer of from the ground via the modulation/demodulation subsystem. The eight major blocks of the FDS are: power converter, timing and control, engineering data, memory, memory input/output and control, nonimaging data, imaging data, and data output. The FDS incorporates some 4000 components, weighs 17 kg, and uses 35 W of power. General data on the mission and spacecraft are given.

Whitehead, P. B.↗

Computer-controlled environmental test systems - Criteria for selection, installation, and maintenance.

Applications for presently marketed, new computer-controlled environmental test systems are suggested. It is shown that capital costs of these systems follow an exponential cost function curve that levels out as additional applications are implemented. Some test laboratory organization changes are recommended in terms of new personnel requirements, and facility modification are considered in support of a computer-controlled test system. Software for computer-controlled test systems are discussed, and control loop speed constraints are defined for real-time control functions. Suitable input and output devices and memory storage device tradeoffs are also considered.

Chapman, C. P.↗

Manned maneuvering unit technology survey

The preliminary design of the manned maneuvering unit (MMU) for the shuttle is investigated, and the current state of the art in certain technology areas that may find application on the operational EVA shuttle MMU is examined. Three broad areas of technology, namely: (1) mechanical energy storage - i.e., the practicality of utilizing the energy storage capability of either a reaction wheel or a control moment gyro, (2) numerical and alphanumerical displays, and (3) recent electronics developments such as microprocessors and integrated injection logic, were covered.

Cook, G. V. O.↗