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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Magnetic field-induced non-trivial electronic topology in Fe3− x GeTe2

The anomalous Hall, Nernst, and thermal Hall coefficients of the itinerant ferromagnet Fe3−xGeTe2 display anomalies upon cooling that are consistent with a topological transition that could induce deviations with respect to the Wiedemann–Franz (WF) law. This law has not yet been validated for the anomalous transport variables, with recent experimental studies yielding material-dependent results. Nevertheless, the anomalous Hall and thermal Hall coefficients of Fe3−xGeTe2 are found, within our experimental accuracy, to satisfy the WF law for magnetic fields μ0H applied along its c axis. Remarkably, large anomalous transport is also observed for μ0H||a axis with the field aligned along the gradient of the chemical potential generated by thermal gradients or electrical currents, a configuration that should not lead to their observation. These anomalous planar quantities are found to not scale with the component of the planar magnetization (M||), showing instead a sharp decrease beyond μ0H||= 4 T or the field required to align the magnetic moments along μ0H||. We argue that chiral spin structures associated with Bloch domain walls lead to a field-dependent spin chirality that produces a novel type of topological transport in the absence of interaction between the magnetic field and electrical or thermal currents. Locally chiral spin structures are captured by our Monte Carlo simulations incorporating small Dzyaloshinskii–Moriya and biquadratic exchange interactions. These observations reveal not only a new way to detect and expose topological excitations, but also a new configuration for heat conversion that expands the current technological horizon for thermoelectric energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface

Structural properties of the anionic surfactant dioctyl sodium sulfosuccinate (AOT or Aerosol-OT) adsorbed on the mica surface were investigated by molecular dynamics simulation, including the effect of surface loading in the presence of monovalent and divalent cations. The simulations confirmed recent neutron reflectivity experiments that revealed the binding of anionic surfactant to the negatively charged surface via adsorbed cations. At low loading, cylindrical micelles formed on the surface, with sulfate head groups bound to the surface by water molecules or adsorbed cations. Cation bridging was observed in the presence of weakly hydrating monovalent cations, while sulfate groups interacted with strongly hydrating divalent cations through water bridges. The adsorbed micelle structure was confirmed experimentally with cryogenic electronic microscopy, which revealed micelles approximately 2 nm in diameter at the basal surface. At higher AOT loading, the simulations reveal adsorbed bilayers with similar surface binding mechanisms. Adsorbed micelles were slightly thicker (2.2–3.0 nm) than the corresponding bilayers (2.0–2.4 nm). Upon heating the low loading systems from 300 K to 350 K, the adsorbed micelles transformed to a more planar configuration resembling bilayers. The driving force for this transition is an increase in the number of sulfate head groups interacting directly with adsorbed cations.

58 GEOSCIENCES↗
DOE OSTI2025

EnergyPlus Model Context Protocol Server (EnergyPlus-MCP) v0.1

EnergyPlus-MCP is the first open-source Model Context Protocol server specifically designed for EnergyPlus building energy simulation. This innovative software enables AI assistants and other applications to interact programmatically with EnergyPlus through a standardized, secure interface, eliminating traditional technical barriers in building energy modeling. The software provides specialized tools across five functional domains: server management, model configuration and loading, comprehensive building component inspection, systematic model modification, and simulation execution with results visualization. Key features include automated HVAC system discovery and topology mapping, advanced schedule analysis, intelligent model validation, and interactive visualization capabilities. EnergyPlus-MCP's layered architecture ensures robust separation between protocol communication and domain expertise, enabling scalable deployment across organizations, educational institutions, and research teams. Unlike direct LLM approaches that suffer from inconsistent results and security gaps, EnergyPlus-MCP provides validated, reliable interactions while maintaining scientific rigor. This democratizes sophisticated building energy analysis, making EnergyPlus accessible to broader audiences through conversational interfaces and streamlined workflows.

Li, Han [Lawrence Berkeley National Laboratory (LB↗
DOE OSTI2023

Orbital dependent complications for close vs well-separated electrons in diradicals

We investigate two limits in open-shell diradical systems: O3, in which the interesting orbitals are in close proximity to one another, and (C21H13)2, where there is a significant spatial separation between the two orbitals. In accord with earlier calculations, we find that standard density-functional approximations do not predict the open-shell character for the former case but uniformly predict the open-shell character for the latter case. We trace the qualitatively incorrect behavior in O3 predicted by these standard density functional approximations to self-interaction error and use the Fermi–Löwdin-orbital-self-interaction-corrected formalism to determine accurate triplet, closed-shell singlet, and open-shell broken-spin-symmetry electronic configurations. Analysis of the resulting many-electron overlap matrices allows us to unambiguously show that the broken-spin-symmetry configurations do not participate in the representation of the Ms = 0 triplet states and allows us to reliably extract the singlet–triplet splitting in O3 by analyzing the energy as a function of Fermi-orbital-descriptor permutations. The results of these analyses predict the percentage of open-shell character in O3, which agrees well with conventional wavefunction-based methods. While these techniques are expected to be required in cases near the Coulson–Fischer point, we find that they will be less necessary in diradical systems with well-separated electrons, such as (C21H13)2. Results based on energies from self-interaction-corrected generalized gradient, local density, and Hartree–Fock approximations and experimental results are in generally good agreement for O3. These results help form the basis for deriving extended Heisenberg-like Hamiltonians that are needed for descriptions of molecular magnets when there are competing low-energy electronic configurations.

Chemistry↗
DOE OSTI2020

Non-dilute helium-related defect interactions in the near-surface region of plasma-exposed tungsten

We report a systematic energetic analysis of helium-related defect interactions that mediate helium (He) segregation on surfaces of plasma-exposed tungsten at different levels of He ion implantation. We focus on high He fluences that increase the He content in the plasma-exposed material well beyond the dilute limit of He concentration and employ atomic configurations generated by large-scale molecular dynamics simulations of He-implanted tungsten. We perform systematic molecular statics computations of cluster– defect interaction energetics in the highly defect-rich near-surface region of plasma-exposed tungsten for small mobile helium clusters as a function of the cluster distance from the surface. In this region, mobile clusters are also subjected to the stress fields generated by defects such as helium bubbles and other clusters, which govern cluster–defect interactions in addition to the cluster–surface interaction. Based on systematic investigation of individual cluster–defect interactions, we develop a mathematical framework to describe the interaction energy landscapes consisting of elastic interaction potential perturbations to finite-width square-well potentials, where the potential well accounts for cluster trapping by the defect at close range and subsequent coalescence and the perturbation potential is parameterized according to elastic inclusion theory. Superposition of all the relevant interaction potentials provides a comprehensive description of the interaction energy landscape that would be experienced by a small mobile cluster along its migration path toward the plasma-exposed surface at high He fluence. Such descriptions are particularly important for developing atomistically-informed, hierarchical multi-scale models of helium cluster dynamics in plasma-facing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular-scale Insights into Cooperativity Switching of x TAB Adsorption on Gold Nanoparticles

Quantifying adsorption behaviors is crucial for various applications such as catalysis, separation, and sensing, yet it is generally challenging to access in solution. Here, we report a combined experimental and computational study of the adsorption behaviors of alkyl-trimethylammonium bromides (xTAB), a class of ligands important for colloidal nanoparticle stabilization and shape control, with various alkyl chain lengths x on Au nanoparticles. We use density functional theory (DFT) to calculate xTAB binding energies on Au{111} and Au{110} surfaces with standing-up and lying-down configurations, which provides insights into the adsorption affinity and cooperativity differences of xTAB on these two facets. We demonstrate the key role of van der Waals interactions in determining the xTAB adsorption behavior. These computational results predict and explain the experimental discovery of xTAB’s adsorption behavior switch from stronger affinity, negative cooperativity to weaker affinity, positive cooperativity when the concentration of xTAB increases in solution. We also show that in the standing-up configuration, bilayer adsorption may occur on both facets, which can lead to different differential binding energies and consequently adsorption crossover between the two facets when the ligand concentration increases. Our combined experimental and computational approaches demonstrate a paradigm for gaining molecular-scale insights into adsorbate–surface interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Onset of band structure in 70 Ga

Excited states in the odd-odd nucleus 70 Ga were studied using the 62 Ni( 14 C, αpn) fusion-evaporation reaction at the John D. Fox Superconducting Accelerator Laboratory at Florida State University with a 50 MeV beam. Depopulating γ rays were measured in coincidence with a Compton-suppressed Ge array consisting of three Clover detectors and seven single-crystal detectors. Analysis of γ–γ coincidences led to the addition of 16 new transitions to the 70 Ga level scheme, including transitions associated with the onset of a new positive-parity band structure likely based on the πg 9/2 ⊗ νg 9/2 configuration. Spins and parities were assigned using directional correlation of oriented nuclei (DCO) ratios and linear polarization measurements. Shell-model calculations with the JUN45 effective interaction reproduce the excitation energies of the positive-parity states reasonably well but predict negative-parity states that are typically 400–500 keV lower than observed. Furthermore, total Routhian surface calculations for the lowest positive-parity configuration with signature α = 0 indicate significant triaxiality (γ ≈ −20°) and the development of competing non-collective excitations at J = 8, corresponding to the experimentally observed onset of the positive-parity band. Similar features are found in the calculated surfaces for the lowest negative-parity states with α = 0.

59 ≤ A ≤ 89↗
DOE OSTI2023

Human-Building Collaboration: Toward lighting enabled collaborative system design

The profession of lighting design is evolving as contemporary lighting systems increasingly rely on cutting-edge computational technologies, sensors, and IOT systems. This trend requires designers to incorporate ideas of automation, dynamic controls, and user-system interaction into their design logic. However, real-time lighting simulations are constrained by inherent limitations arising from the reductive assumptions inevitably introduced in simulated lighting environments. This raises the question of how can designers account for the discrepancies between simulated and real lighting environments, and how can collaboration between humans and autonomous lighting systems bridge this gap. To address this question, we propose a protocol for designing collaborative interactions between humans and systems. Furthermore, this protocol builds on the Human-Lighting System Interaction Framework and demonstrates how human and system intelligence can be combined to fine-tune lighting qualities in a given space. Our paper shows how interactive lighting systems can customize lighting based on user preferences in real-time and how global lighting configurations can be adjusted over time. Specifically, we demonstrate: a) Human-system collaboration assumptions and goals, as well as how the protocol can be integrated into digitally programmable lighting systems. b) Implementations of collaboration that reveal how system autonomy, performance, and user experience are improved over short and long-term timeframes. c) How lighting design can be enhanced beyond simulation-driven design optimization capacities. The associated affordances and limitations are discussed with respect to existing lighting simulation design frameworks.

autonomous systems↗
DOE OSTI2021

Direct Integration of Strained-Pt Catalysts into Proton-Exchange-Membrane Fuel Cells with Atomic Layer Deposition

The design and fabrication of lattice-strained platinum catalysts achieved by removing a soluble core from a platinum shell synthesized via atomic layer deposition, is reported. The remarkable catalytic performance for the oxygen reduction reaction (ORR), measured in both half-cell and full-cell configurations, is attributed to the observed lattice strain. By further optimizing the nanoparticle geometry and ionomer/carbon interactions, mass activity close to 0.8 A mg Pt -1 @0.9 V iR-free is achievable in the membrane electrode assembly. Nevertheless, active catalysts with high ORR activity do not necessarily lead to high performance in the high-current-density (HCD) region. More attention shall be directed toward HCD performance for enabling high-power-density hydrogen fuel cells.

25 ENERGY STORAGE↗
DOE OSTI2025

Observation of Joule–Thomson photon-gas expansion

In recent years, a self-consistent optical thermodynamic framework has emerged that offers a systematic methodology to understand, harness and exploit the complex collective dynamics of multimode nonlinear systems. These developments now allow consideration of a series of longstanding problems in optics, including the prospect of funnelling the entire power flowing in a multimode system into its ground state, for which no methodology currently exists. Here, we demonstrate an all-optical Joule-Thomson expansion process mediated by photon-photon interactions whereby the temperature of the optical gas drops abruptly to zero. Our experiments in various configurations of coupled multicore nonlinear waveguide arrangements illustrate how light undergoing expansion-induced cooling can be channelled from arbitrary input states into the fundamental mode with near-unity efficiency. We show that the stability of the post-expansion state is ensured through an irreversible process of energy conversion. The all-optical thermodynamic phenomena explored in this study may enable innovative techniques where various uncorrelated but identical sources are merged into a unified spatially coherent state, offering a route for direct beam combining.

Kirsch, Marco S. (ORCID:0000000342798228)↗
DOE OSTI2023

The Distributed Grid Sensing Services (DGSS) platform: A scalable and decentralized sensor dissemination network

In this paper, a scalable, decentralized sensor-oriented, communication blueprint will be introduced. The proposed architecture has been specifically designed to support the mass deployment of sensors while enabling data consumers to access the underlying data streams using a distributed systems approach. With the proposed approach, sensors and data clients can be decoupled from the physical communication infrastructure and migrated into a modern, software-defined infrastructure ecosystem that can be configured to suit the end application’s demands. In its current iteration, the blueprint defines the interactions, processes, and expected outcomes that each individual component within the architecture must fulfill in order to support the overall ecosystem’s needs. Within this work, such assemble of services is referred the databus, and represents the heart of the Distributed Grid Sensing Services (DGSS) architecture, a multi-year project that aims to design, implement and test a dedicated sensor dissemination network that can support the needs of the extended grid state. It is our expectation, that the proposed blueprint presented in this paper will serve as a future guide to our implementation efforts

Sebastian Cardenas, David J.↗
DOE OSTI2023

Technology Strategy Assessment: Findings from Storage Innovations 2030 Thermal Energy Storage

The concept of thermal energy storage (TES) can be traced back to early 19th century, with the invention of the ice box to prevent butter from melting. Modern TES development began with building heating and cooling and concentrated solar thermal technologies for power generation in the early 1900s and late 1970s, respectively. TES systems provide many advantages compared with other long-duration energy storage (LDES) technologies, which include low costs, long operational lives, high energy density, synchronous power generation capability with inertia that inherently stabilizes the grid, and the ability to output both heat and electricity. TES Use Cases TES technologies can couple with most renewable energy systems, including wind, photovoltaic, and concentrated solar thermal energy, and can be used for heat-to-heat, heat-to-electricity, electricity-to-heat, and electricity-to-electricity (bidirectional electricity) applications. The three types of TES that have heat as an input or output are grouped together for the purposes of this report. Retrofitting retired thermal power plants can be a potential cost-effective option for TES with electricity output because they both use a similar thermal-to-electricity type of conversion. Additionally, TES can directly serve heat demand for buildings and industrial processes, displacing fossil fuels to achieve broad decarbonization. Bidirectional Electricity Figure 1 shows a bidirectional electricity TES (ETES) architecture that is emerging as a prime technology for LDES at a grid scale. The ETES technology can utilize existing TES technology infrastructures, has no geological limitations (such as mountains and water for pumped storage hydro, underground natural caverns for compressed-air energy storage, etc.), and is capable of deployment anywhere in the United States and the world for broad uses. Particularly, ETES technology can be placed at retired fossil-fueled thermal power plants to reuse decommissioned assets, protect job security in associated communities, and provide resilient and high-inertia (i.e., spinning) power to the grid. Heat Input and Output There also are many ways to integrate TES within heat-to-electricity, heat-to-heat, and electricity-to-heat applications, such as those used in concentrating solar power (CSP), buildings, district heating, and industry process heat applications. These categories can be further classified for low- and high-temperature applications. High-temperature thermal energy storage (HTTES) heat-to-electricity TES applications are currently associated with CSP deployments for power generation. TES with CSP has been deployed in the Southwestern United States with rich solar resources and has proved its value to the electric grid. Electricity-to-heat and heat-to-heat HTTES applications present great potential for decarbonizing energy-intensive industrial process heat applications [8, 9], such as iron ore processing, iron smelting, cement production, glass manufacturing, mineral processing, and chemical production. Some industrial processes require process heat at temperatures > 1,400°C, so HTTES can be utilized to reduce fuel consumption in those processes through fuel, oxidizer, and process material pre-heating. Thermal energy storage for augmenting existing industrial process heat applications makes a much more attractive economic case because the energy penalty due to thermal-to-electric conversion is eliminated. Co-located applications of power production and heat also can add to the value stacking of integrating utility-scale TES; however, these scenarios are very case specific and not practically possible in many cases. These constraints are primarily attributed to the existing infrastructure being designed, developed, and constructed for many decades around the most economically feasible technologies, such as electricity and a selection of fossil fuels for heat input. Low-temperature TES can be utilized for building and district heating and cooling, as well as some process heat applications in electricity-to-heat and heat-to-heat configurations. Lower temperature TES (LTTES) can be added to heat pump equipment (electric input), either directly interacting with the refrigerant in the condenser or evaporator, or through a secondary heat transfer fluid. It also can be integrated in the building envelope or within the ducts of the heating, ventilation, and air conditioning (HVAC) system. Cost-effective integration of TES into buildings adds significant cost, and it is one of the key barriers preventing the commercialization and deployment of TES. The optimal strategy for integrating TES with buildings has yet to be determined for various applications of TES. Nevertheless, thermal storage materials are far less costly per unit of energy stored than electricity storage materials. This means that thermal storage has the potential to reduce the cost to society of energy storage.

25 ENERGY STORAGE↗
DOE OSTI2023

Distributed Grid-Sensing Service Layer: A System Architecture Blueprint

In this report, a scalable, decentralized, sensor-oriented communication blueprint is introduced. The proposed architecture has been specifically designed to support the mass deployment of sensors and also enable data consumers to access the underlying data streams using a distributed systems approach. With the proposed approach, sensors and data clients can be decoupled from the physical communication infrastructure and migrated into a modern, software-defined infrastructure ecosystem that can be configured to suit the end application’s requirements. In its current iteration, this blueprint defines the interactions, processes, and expected outcomes that each individual component within the architecture must support the overall ecosystem’s needs. Within this work, such an assembly of services is called the data bus; it represents the heart of the distributed grid sensing services architecture, a multiyear project that aims to design, implement, and test a reference sensor-data dissemination network that can support the needs of the extended grid state. We expect this blueprint to guide our future implementation efforts

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Performance and Wake Characterization of a Model Hydrokinetic Turbine: The Reference Model 1 (RM1) Dual Rotor Tidal Energy Converter

The mechanical power and wake flow field of a 1:40 scale model of the US Department of Energy’s Reference Model 1 (RM1) dual rotor tidal energy converter are characterized in an open-channel flume to evaluate power performance and wake flow recovery. The NACA-63(4)-24 hydrofoil profile in the original RM1 design is replaced with a NACA-4415 profile to minimize the Reynolds dependency of lift and drag characteristics at the test chord Reynolds number. Precise blade angular position and torque measurements were synchronized with three acoustic Doppler velocimeters (ADV) aligned with each rotor centerline and the midpoint between the rotor axes. Flow conditions for each case were controlled to maintain a hub height velocity, uhub= 1.04 ms−1, a flow Reynolds number, ReD= 4.4 × 105, and a blade chord length Reynolds number, Rec= 3.1 × 105. Performance was measured for a range of tip-speed ratios by varying rotor angular velocity. Peak power coefficients, CP= 0.48 (right rotor) and CP= 0.43 (left rotor), were observed at a tip speed ratio, λ= 5.1. Vertical velocity profiles collected in the wake of each rotor between 1 and 10 rotor diameters are used to estimate the turbulent flow recovery in the wake, as well as the interaction of the counter-rotating rotor wakes. The observed performance characteristics of the dual rotor configuration in the present study are found to be similar to those for single rotor investigations in other studies. Similarities between dual and single rotor far-wake characteristics are also observed.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Measurement of Piplus - Argon Absorption and Charge Exchange Interactions Using Protodune-sp

ProtoDUNE-SP is a prototype detector for the upcoming Deep Underground Neutrino Experiment (DUNE). It is a Liquid Argon Time Projection Chamber (LArTPC) with a similar configuration to DUNE's detector, and is designed to provide a test-bed for the future experiment. In addition to serving as a prototype, its 0.3 - 7 GeV/ c charged particle beam line provided the ability to perform physics measurements of pions, protons, kaons, muons, and electrons. Importantly, the LArTPC allowed for the measurement of hadronic interactions on argon nuclei.Pions are often present in the final state of neutrino interactions in the energy range of DUNE's neutrino beam. These particles can undergo various types of interactions with argon nuclei in the detector, and this can interfere with the characterization of neutrino interactions in DUNE's far detector. The rate of these so-called secondary interactionswill be accounted for using Monte Carlo simulation of neutrino interactions. Measurements of secondary interaction rates provide necessary data which can be used to estimate and propagate uncertainties or provide tunes of the secondary interaction model used within DUNE's experimental simulation.This analysis provides a simultaneous measurement of the piplus - Ar absorption and charge exchange cross sections using 1 GeV/ c piplus data taken by ProtoDUNE-SP during its initial run period in Fall 2018. This is one of the first hadronic interaction measurements provided by ProtoDUNE-SP. It is also the first piplus - Ar absorption measurement in 20 years and the first ever piplus - Ar charge exchange measurement.Read

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

Real-World Cyber Security Demonstration for Networked Electric Drives

In this article, we present the design and implementation of a cyber-physical security testbed for networked electric drive systems, aimed at conducting real-world security demonstrations. To our knowledge, this is one of the first security testbeds for networked electric drives, seamlessly integrating the domains of power electronics and computer science, and cybersecurity. By doing so, the testbed offers a comprehensive platform to explore and understand the intricate and often complex interactions between cyber and physical systems. The core of our testbed consists of four electric machine drives, meticulously configured to emulate small-scale but realistic information technology (IT) and operational technology (OT) networks. This setup both provides a controlled environment for simulating a wide array of cyber-attacks, and mirrors potential real-world attack scenarios with a high degree of fidelity. The testbed serves as an invaluable resource for the study of cyber-physical security, offering a practical and dynamic platform for testing and validating cybersecurity measures in the context of networked electric drive systems. As a concrete example of the testbed's capabilities, we have developed and implemented a Python-based script designed to execute step-stone attacks over a wireless local area network (WLAN). This script leverages a sequence of target IP addresses, simulating a real-world attack vector that could be exploited by adversaries. To counteract such threats, we demonstrate the efficacy of our developed cyber-attack detection algorithms, which are integral to our testbed's security framework. Furthermore, the testbed incorporates a real-time visualization system using InfluxDB and Grafana, providing a dynamic and interactive representation of networked electric drives and their associated security monitoring mechanisms. This visualization component not only enhances the testbed's usability but also offers insightful, real-time data for researchers and practitioners, thereby facilitating a deeper understanding of cyber-physical security dynamics in networked electric drive systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

La 3+ and Y 3+ interactions with the carboxylic acid moiety at the liquid/vapor interface: Identification of binding complexes, charge reversal, and detection limits

Specific interactions of yttrium and lanthanum ions with a fatty acid Langmuir monolayer were investigated using vibrational sum frequency spectroscopy. The trivalent ions were shown to interact with the charged form of the carboxylic acid group from nanomolar concentrations (<300 nM). Analysis of the spectral features from both the symmetric and the asymmetric carboxylate modes reveals the presence of at least three distinct coordination structures linked to specific binding configurations. Although the same species were identified for both La 3+ and Y 3+ , they display a different concentration dependence, highlighting the ion-specificity of the interaction. From the analysis of the response of interfacial water molecules, the reversal of the surface charge, as well as the formation of yttrium hydroxide complexes, were detected upon increasing the amount of salt in solution. The binding interaction and kinetics of absorption are sensitive to the solution pH, showing a distinct ion speciation in the interfacial region when compared to the bulk. Changing the subphase pH or adding a monovalent background electrolyte that promotes deprotonation of the carboxylic acid headgroup could further improve the detection limit of La 3+ and Y 3+ to concentrations < 100 nM. These findings demonstrate that nM concentrations of trace metals contaminants, typically found on monovalent salts, can significantly influence the binding structure and kinetics in Langmuir monolayers.

01 COAL, LIGNITE, AND PEAT↗