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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unraveling the Nature of Vibrational Dynamics in CsPbI 3 by Inelastic Neutron Scattering and Molecular Dynamics Simulations

Cesium lead iodide, CsPbI 3 , is an optoelectronic material of large interest for various technological applications; however, fundamental questions surrounding the vibrational dynamics of this material, especially regarding its role in structural phase transitions, remain to be elucidated. Here, in a combined variable temperature inelastic neutron scattering (INS) and machine-learning based molecular dynamics (MD) simulation study, we show that the stable phase at room temperature, i.e., the nonperovskite δ-phase, exhibits phonon modes with weak anharmonicity with only a weak temperature dependence from 10 K all the way up to the transition to the cubic perovskite α-phase at approximately 600 K. In contrast, the α-phase features anharmonic and damped vibrational dynamics, mainly associated with overdamped tilting motions of the PbI 6 octahedra. Crucially, these overdamped tilting modes, which relate to the tetragonal and orthorhombic distorted perovskite phases (β- and γ-phase, respectively) formed at lower temperatures, stay overdamped by more than 100 K above the respective phase transition. This suggests a flat energy landscape of octahedral tilting motions in α-CsPbI3 and with structural fluctuations on the picosecond time scale with tilting patterns that locally resemble the structure of the β- and γ-phases. The vibrational dynamics of α-CsPbI 3 are also characterized by pronounced anharmonic motions with large thermal displacements of the Cs + ions, but these modes remain underdamped at 600 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Aggregation Methods for Quantifying PTM and Structural Changes in Bottom-Up Proteomics

Bottom-up proteomic workflows rely on sequential preprocessing steps, commonly including peptide-to-protein aggregation (“roll-up”), to enhance data reliability and interpretability. While roll-up is effective for protein-centered analyses, it may be suboptimal for applications focused on post-translational modifications (PTMs) or protein structural changes, such as limited proteolysis–mass spectrometry (LiP-MS). Here, we investigate how different roll-up strategies influence site-level quantification in PTM differential analysis. Moreover, we introduce a novel site-centric roll-up approach tailored for LiP-MS, which quantifies proteolytic fragments rather than solely tryptic peptides. We benchmark these methods through simulation studies, comparing their sensitivity and specificity in detecting structural and PTM-driven changes. We found that the median and mean roll-up methods outperform the sum method in both PTM and LiP proteomics, and site-level quantification in LiP outperforms peptide-level quantification. Our findings offer the first systematic, data-driven guidance for selecting roll-up techniques in site-level proteomic analyses, with implications for both PTM-focused and structural proteomics studies.

aggregation↗
DOE OSTI2022

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

A modified many-body dissipative particle dynamics (mDPD) model is rigorously calibrated to achieve realistic fluid–fluid/solid interphase properties and applied for mesoscale flow simulations to elucidate the transport mechanisms of heptane liquid and water, respectively, through pore networks formed by packed silica nanoparticles with a uniform diameter of 30 nm. Two million CPU core hours were used to complete the simulation studies. Results show reduction of permeability by 54–64% in heptane flow and by 88–91% in water flow, respectively, compared to the Kozeny–Carman equation. In these nanopores, a large portion of the fluids are in the near-wall regions and thus not mobile due to the confinement effect, resulting in reduced hydraulic conductivity. Moreover, intense oscillations in the calculated flow velocities also indicate the confinement effect that contests the external driven force to flow. Here, the generic form of Darcy’s law is considered valid for flow through homogeneous nanopore networks, while permeability depends collectively on pore size and surface wettability. This fluid-permeability dependency is unique to flow in nanopores. In addition, potential dependence of permeability on pore connectivity is observed when the porosity remains the same in different core specimens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Understanding Time Dependence on Zinc Metal-Organic Framework Growth Using In Situ Liquid Secondary Ion Mass Spectrometry

The abundance of novel metal-organic framework (MOF) materials continues to increase as more applications are discovered for these highly porous, well-ordered crystalline adsorbents. The simplicity of its constituents allows for the design of new MOFs with virtue of functionality and pore topology towards target adsorbates. However, the fundamental understanding of how these frameworks age during nucleation and growth is mostly limited to speculation from simulation studies. In this effort, we utilize the microfluidic interface of liquid and vacuum in a unique SALVI device to analyze the formation and aging of the benchmark MOF-74 framework using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Principal component analysis (PCA) of the SIMS mass spectra together with ex situ microscopy and porosimetry, provide new insights into the growth and aging process.

Sabale, Sandip R.↗
DOE OSTI2025

Modulating Solvation Structure in Concentrated Aqueous Organic Redox Flow Battery Electrolyte for Solubility and Transport Enhancement via Polycomplex Ion

Aqueous organic redox flow batteries hold great promise as a technology for creating economical grid energy storage using sustainable materials. Nonetheless, the solubility limit presents a universal barrier for all redox-active organic molecules. In this paper, a new approach is proposed to surpass the solubility limit by manipulating the solvation structure with polycomplex ion additives (PIA). Using poly(3,4-ethylenedioxythiophene) polystyrenesulfonate colloids as one example, its role in dismantling the rigid supramolecular clusters within the highly concentrated 7,8-dihydroxyphenazine-2-sulfonic acid electrolyte is investigated. 1 H and 23 Na NMR spectra and molecular dynamics simulation studies demonstrate that the bipolar structure of the PIA effectively disrupts the aggregations of DHPS and Na + ion in the highly concentrated anolyte, thus rendering a more flexible solvation structure and less restrictive ion transport, leading to substantially improved battery performance of an AORFB cell. The anolyte with PIA achieved 1.6 M and 74.3 Ah L –1 anolyte energy capacity.

25 ENERGY STORAGE↗
DOE OSTI2020

Modulating Microphase Separation of Lamellae-Forming Diblock Copolymers via Ionic Junctions

In this work, we present a molecular dynamics simulation study investigating the phase behavior of lamellae-forming diblock copolymers with a single ionic junction on the backbone. Our results show qualitative agreement with experimental findings regarding enhanced microphase separation with the introduction of an ionic junction at the conjunction point, while further revealing nonmonotonic changes in domain spacing and order–disorder transition as a function of the electrostatic interaction strength. This highlights the dominant roles of entropic and binding effects of counterions under weak and strong ionic correlations, respectively. The location of the ionic junction is found to effectively modulate the charge distribution and chain conformation in the ordered domains; its presence in the middle of a block promotes folding of the block, leading to a smaller domain size. These findings demonstrate the interplay of ionic coupling with steric hindrance and chain end effects, which enhances our understanding of the delicate control over the microphase domain features.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nanoscale Ion Transport Enhances Conductivity in Solid Polymer-Ceramic Lithium Electrolytes

The predictive design of flexible and solvent-free polymer electrolytes for solid-state batteries requires an understanding of the fundamental principles governing the ion transport. In this work, we establish a correlation among the composite structures, polymer segmental dynamics, and lithium ion (Li + ) transport in a ceramic-polymer composite. Elucidating this structure–property relationship will allow tailoring of the Li + conductivity by optimizing the macroscopic electrochemical stability of the electrolyte. The ion dissociation from the slow polymer segmental dynamics was found to be enhanced by controlling the morphology and functionality of the polymer/ceramic interface. The chemical structure of the Li + salt in the composite electrolyte was correlated with the size of the ionic cluster domains, the conductivity mechanism, and the electrochemical stability of the electrolyte. Polyethylene oxide (PEO) filled with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) or lithium bis(fluorosulfonyl) imide (LiFSI) salts was used as a matrix. A garnet electrolyte, aluminum substituted lithium lanthanum zirconium oxide (Al-LLZO) with a planar geometry, was used for the ceramic nanoparticle moieties. Further, the dynamics of the strongly bound and highly mobile Li + were investigated using dielectric relaxation spectroscopy. The incorporation of the Al-LLZO platelets increased the number density of more mobile Li + . The structure of the nanoscale ion-agglomeration was investigated by small-angle X-ray scattering, while molecular dynamics (MD) simulation studies were conducted to obtain the fundamental mechanism of the decorrelation of the Li + in the LiTFSI and LiFSI salts from the long PEO chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

LevSeq: Rapid Generation of Sequence-Function Data for Directed Evolution and Machine Learning

Sequence-function data provides valuable information about the protein functional landscape but is rarely obtained during directed evolution campaigns. Here, we present Long-read every variant Sequencing (LevSeq), a pipeline that combines a dual barcoding strategy with nanopore sequencing to rapidly generate sequence-function data for entire protein-coding genes. LevSeq integrates into existing protein engineering workflows and comes with open-source software for data analysis and visualization. The pipeline facilitates data-driven protein engineering by consolidating sequence-function data to inform directed evolution and provide the requisite data for machine learning-guided protein engineering (MLPE). LevSeq enables quality control of mutagenesis libraries prior to screening, which reduces time and resource costs. Simulation studies demonstrate LevSeq’s ability to accurately detect variants under various experimental conditions. Lastly, we show LevSeq’s utility in engineering protoglobins for new-to-nature chemistry. Widespread adoption of LevSeq and sharing of the data will enhance our understanding of protein sequence-function landscapes and empower data-driven directed evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Why Does Oriented Attachment Produce Low-Dimensional Structures?

Oriented attachment is a nonclassical crystal growth mechanism that frequently leads to the formation of low-dimensional nanocrystals, such as nanowires or nanoplates, as well as intricately branched nanocrystals. This chapter discusses several experimentally observed instances of such structures, as well as theoretical efforts to understand them. Recent molecular-dynamics simulation studies in our group aimed at understanding how oriented attachment could promote the aggregation of Ag nanoplates to produce two-dimensional sheets are highlighted. Here, the mechanism found in this study may extend to other systems for which lowdimensional crystal growth occurs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Robust Multiyear Climate Impacts of Volcanic Eruptions in Decadal Prediction Systems

Abstract Major tropical volcanic eruptions have a large impact on climate, but there have only been three major eruptions during the recent relatively well‐observed period. Models are therefore an important tool to understand and predict the impacts of an eruption. This study uses five state‐of‐the‐art decadal prediction systems that have been initialized with the observed state before volcanic aerosols are introduced. The impact of the volcanic aerosols is found by subtracting the results of a reference experiment where the volcanic aerosols are omitted. We look for the robust impact across models and volcanoes by combining all the experiments, which helps reveal a signal even if it is weak in the models. The models used in this study simulate realistic levels of warming in the stratosphere, but zonal winds are weaker than the observations. As a consequence, models can produce a pattern similar to the North Atlantic Oscillation in the first winter following the eruption, but the response and impact on surface temperatures are weaker than in observations. Reproducing the pattern, but not the amplitude, may be related to a known model error. There are also impacts in the Pacific and Atlantic Oceans. This work contributes toward improving the interpretation of decadal predictions in the case of a future large tropical volcanic eruption.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The Effect of Normal Stress Oscillations on Fault Slip Behavior Near the Stability Transition From Stable to Unstable Motion

Tectonic fault zones are subject to normal stress variations with a wide range of spatio-temporal scales. Stress perturbations cover a wide range of frequencies and amplitudes from high frequency seismic waves generated by earthquakes to low frequency transients associated with solid Earth tides. These perturbations can reactivate critically stressed faults and trigger earthquakes. Here, we describe lab experiments to illuminate the physics of such changes in friction and the mechanics of earthquake triggering and fault reactivation. Friction tests were done in a double direct shear configuration for conditions near the stability transition from stable to unstable motion. We studied simulated fault gouge composed of quartz powder and conducted experiments at reference normal stress from 10 to 13.5 MPa. After shearing to steady state sliding, we applied sinusoidal normal stress oscillations of amplitude 0.5–2 MPa, and period of 0.5–50 s. We performed numerical simulations using measured values of rate and state friction (RSF) parameters to assess our data. Our results show that low frequency stress oscillations cause a Coulomb-like response of shear strength that transitions from stable slip to slow lab earthquakes as frequency increases. At the critical frequency predicted by RSF we observe periodic stick-slip behavior. Perturbations of high amplitude and short period weaken the fault, while lower amplitudes strengthen the fault. We find that a modified RSF formulation is able to accurately match our laboratory data. Our findings highlight the complex effects of stress perturbations on fault strength and the mode of fault slip.

58 GEOSCIENCES↗
DOE OSTI2021

Development of a numerical model for simulating stress corrosion cracking in spent nuclear fuel canisters

Abstract Prediction and detection of the chloride-induced stress corrosion cracking (CISCC) in Type 304 stainless steel spent nuclear fuel canisters are vital for the lifetime extension of dry storage canisters. This paper conducts a critical review that focuses on the numerical modeling and simulation on the research progress of the CISCC. The numerical models emphasizing the residual stress, susceptible microstructure, and corrosive environment are summarized individually. Meanwhile, the simulation studies on the role of hydrogen-assisted cracking are reviewed. Finally, a multi-physical numerical model, which combines the different fields is proposed based on our recent investigation.

Materials Science↗
DOE OSTI2022

Variance-aware weight quantization of multi-level resistive switching devices based on Pt/LaAlO3/SrTiO3 heterostructures

Abstract Resistive switching devices have been regarded as a promising candidate of multi-bit memristors for synaptic applications. The key functionality of the memristors is to realize multiple non-volatile conductance states with high precision. However, the variation of device conductance inevitably causes the state-overlap issue, limiting the number of available states. The insufficient number of states and the resultant inaccurate weight quantization are bottlenecks in developing practical memristors. Herein, we demonstrate a resistive switching device based on Pt/LaAlO 3 /SrTiO 3 (Pt/LAO/STO) heterostructures, which is suitable for multi-level memristive applications. By redistributing the surface oxygen vacancies, we precisely control the tunneling of two-dimensional electron gas (2DEG) through the ultrathin LAO barrier, achieving multiple and tunable conductance states (over 27) in a non-volatile way. To further improve the multi-level switching performance, we propose a variance-aware weight quantization (VAQ) method. Our simulation studies verify that the VAQ effectively reduces the state-overlap issue of the resistive switching device. We also find that the VAQ states can better represent the normal-like data distribution and, thus, significantly improve the computing accuracy of the device. Our results provide valuable insight into developing high-precision multi-bit memristors based on complex oxide heterostructures for neuromorphic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Experimental evidence of non-equilibrium phase separation in supercritical fluids

Supercritical fluids (SCFs), widely utilized in many industries, have long been regarded as homogeneous single-phase media. Recent simulation studies identified different phases (more gas-like or liquid-like) in SCFs at equilibrium, expanding the previous notion but still not addressing non-equilibrium properties of SCFs. Here we reveal the existence of long-lived liquid-like clusters in non-equilibrium SCFs by time-resolved small-angle neutron scattering measurements. Since SCFs in industrial applications frequently operate under dynamic, non-equilibrium conditions rather than strict thermodynamic equilibrium, our findings offer crucial information for improving the use of SCFs in industrial settings, like semiconductor cleaning and plant thermal-hydraulic engineering.

Lee, Juho [Pohang Univ. of Science and Technology ↗
DOE OSTI2023

Ion and water adsorption to graphene and graphene oxide surfaces

Graphene and graphene oxide (GO) are two particularly promising nanomaterials for a range of applications including energy storage, catalysis, and separations. Understanding the nanoscale interactions between ions and water near graphene and GO surfaces is critical for advancing our fundamental knowledge of these systems and downstream application success. Here this minireview highlights the necessity of using surface-specific experimental probes and computational techniques to fully characterize these interfaces, including the nanomaterial, surrounding water, and any adsorbed ions, if present. Key experimental and simulation studies considering water and ion structures near both graphene and GO are discussed. The major findings are: water forms 1–3 hydration layers near graphene; ions adsorb electrostatically to graphene under an applied potential; the chemical and physical properties of GO vary considerably depending on the synthesis route; and these variations influence water and ion adsorption to GO. Lastly, we offer outlooks and perspectives for these research areas.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Decentralised Reinforcement Learning for Dynamic Cyberattack Response in Microgrid Networks

Microgrids rely on communication networks for reliable operation, which makes them inherently vulnerable to cyberattacks. Such attacks can destabilise system dynamics and drive states away from their nominal operating trajectories. Although several physics-informed and machine learning-based strategies have been developed to counter these threats, the rapidly evolving cyber landscape enables adversaries to bypass static defences or rules-based mitigation approaches. This paper proposes a dynamic, online-trained and fully decentralised reinforcement learning (RL)-based cyberattack response framework to protect microgrids from evolving cyberattacks. The proposed framework deploys multiple deep Q-networks (DQNs), each associated with a distributed energy resource (DER), to enable localised and adaptive attack mitigation. In this framework, each DQN processes local voltage and frequency measurements—combined with intrusion detection system (IDS) alerts—as observations and rewards to guide decision-making. Extensive simulation studies demonstrate the robustness of the proposed framework under diverse attack scenarios and varying IDS-induced detection delays. Comparative analysis highlights its superiority over existing static or preexisting rules-based mitigation approaches. Finally, we present an analysis that shows the framework's scalability to real-life microgrids with more interacting agents.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Excitation of long electrostatic solitary waves in ion beam neutralization process

Unusually long electrostatic solitary waves (ESWs) are discovered in a particle-in-cell simulation study of the process of ion beam neutralization by electron emission from a filament. These ESWs are long because the density perturbation responses to the potential wells created by the ESWs are very small. Notably, the density perturbation is small because the trapped (positive) and untrapped (negative) electron density perturbations nearly compensate each other because of a non-Maxwellian electron velocity distribution in the beam.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗