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DOE OSTI2026

Ion Distribution and Cation Exchange at Mica–Electrolyte Interfaces Probed with Deep Potential Molecular Dynamics

Here, we investigate the Stern layer structure and cation exchange mechanism at muscovite mica-electrolyte interfaces using nanosecond timescale molecular dynamics simulations based on deep neural network interatomic potentials trained on Density Functional Theory (DFT) data. Focusing on mica with exposed surface K + interfaced with aqueous NaCl and mica with surface Na + interfaced with KCl solution, we find that K + remains predominantly in inner-sphere configurations, while Na + exhibits notable populations in outer-sphere states. Most importantly, our simulations show that contact with an electrolyte solution results in the co-adsorption of multiple cation species, making the mica surface locally overcharged and thus reshaping the cation speciation in a manner that enhances the tendency of neighboring surface cations to desorb. These findings are consistent with recent experimental observations that co-adsorption of different cation species induces changes in cation speciation and slow kinetics of cation exchange at the muscovite-water interface, providing a basis for their detailed understanding.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Hy-DAT: A Tool to Address Hydropower Modeling Gaps Using Interdependency, Efficiency Curves, and Unit Dispatch Models

As the power system continues to be flooded with intermittent resources, it becomes more important to accurately assess the role of hydro and its impact on the power grid. While hydropower generation has been studied for decades, dependency of power generation on water availability and constraints in hydro operation are not well represented in power system models used in the planning and operation of large-scale interconnection studies. There are still multiple modeling gaps that need to be addressed; if not, they can lead to inaccurate operation and planning reliability studies, and consequently to unintentional load shedding or even blackouts. As a result, it is very important thathydropower is represented correctly in both steady-state and dynamic power system studies. In this paper, we discuss the development and use of the Hydrological Dispatch and Analysis Tool (Hy-DAT) as an interactive graphical user interface (GUI), that uses a novel methodology to address the hydropower modeling gaps like water availability and inter-dependency using a database, and algorithms, to generate accurate representative models for power system simulation.

Wang, Dewei↗

DOE OSTI2025

From Obsolete to Optimal (ATR Demineralized Water System)

My project was migrating a Human-Machine Interface (HMI) and Programmable Logic Controller (PLC) program from legacy software to a modern platform, enhancing operational efficiency and eliminating unsupported, obsolete equipment. Initially, I used a migration tool to transfer the programs to the new software, then manually updated variables to align with the new PLC. I optimized the PLC code by leveraging new scaling features in the I/O cards, removing over 45 obsolete rungs, and enhancing clarity with functional tag aliases. Next, I modernized the HMI's visuals with an updated color scheme and 3D buttons. I developed multiple interface versions iteratively refining them based on operator feedback. I also designed and created a dedicated "Rounds" screen incorporating insights from a previous intern’s project to streamline daily rounds. To improve clarity, consistency, and efficiency I redesigned the entire interface. Adding visual indicators to enhance operational awareness: red is used for values outside normal specifications, green for normal operating modes, yellow for manual mode, and grey for offline units. Additionally, I added a dynamic visual representation of tank levels, creating PLC logic to show the level in inches as well as inches and feet. I then incorporated a navigation sidebar to facilitate efficient screen transitions. Risk of human error was mitigated by defining narrow input ranges for tank level shutoff and password protecting setpoint changes. I also fixed issues with datatypes that caused inaccuracies in the original code. Overall, this comprehensive upgrade significantly enhanced the HMI's functionality, user experience, and operational reliability.

47 - OTHER INSTRUMENTATION↗

NASA NTRSDate not supplied

Multidisciplinary Dynamic Testing Challenges in Validating the NASA Artemis Architecture

NASA is in the midst of bold and exciting next steps in human exploration and spaceflight. The designs of the new Space Launch System (SLS), the Orion spacecraft and the Exploration Ground Systems (EGS) for vehicle processing and launch are essentially complete and there has been significant progress in manufacturing and assembly of specific hardware for the Artemis I and Artemis II missions. Equally as important, the program level and integrated system level testing and analyses are also well underway to support integrated verification, validation, and certificate of flight readiness (CoFR) for the first Artemis mission. Testing and analysis are key to addressing technical challenges that the Artemis missions offer. Building block approaches are required that provide the right balance between component, system, and/or element level testing that satisfies verification and validation objectives and where, uncertainties are quantified and minimized. Artemis I is a system of systems that requires a fusion of test and analysis that adeptly characterizes critical interfaces between major program elements. NASA is implementing new in-situ testing that fuse traditional aerospace structures with civil structures, such as the Integrated Modal Test for the Artemis I vehicle where the Mobile Launcher and Crawler Transporter serve as a support structure whose dynamics couple with that of the Artemis I vehicle. This new paradigm requires a closer inspection of structural behavior of the Crawler Transporter and the Mobile Launcher as they now serve multiple purposes. This requires a paradigm shift to look beyond experimental modal techniques and incorporates operational modal analysis techniques to validate dynamic models from data collected during rollout to the launch pad. A further complicating factor is the Crawler Transporter generated ground forces have numerous harmonics making extracting dynamic responses of the Artemis I, Mobile Launcher, and Crawler Transporter coupled system challenging. This discussion explores all these challenges with and attempts to understand how we best build confidence in systems and system-of-systems performance capabilities and margins and understand uncertainties.

Joel W Sills↗

DOE OSTI2025

A split luciferase system for studying coronavirus Mpro dimerization in vitro and in living cells

The main protease enzyme (Mpro) of coronaviruses cleaves the viral polyprotein into functional units essential for virus replication. Prior work has demonstrated that Mpro functions as a homodimer. However, studies on the mechanism of dimerization have been challenging because the purified protease is mostly dimeric, dimerization-defective mutants lack proteolytic activity, and robust cell-based assays have yet to be reported. To enable work on Mpro dimerization, we have developed a quantitative luciferase-based SARS-CoV-2 (SARS2) Mpro biosensor that accurately reports protein dimerization in living cells and, upon purification, also in vitro. Co-transfection of cells with a construct expressing Mpro fused to the 18 kDa LargeBiT of luciferase (LgBiT) and a second construct with Mpro fused to the 1 kDa SmallBiT of luciferase (SmBiT) results in a reconstitution of luciferase activity in a dose-dependent manner that requires conserved residues within the dimerization interface. Proteolytic activity is dispensable for dimerization and, uniquely, a C145A catalytically inactive mutant exhibits enhanced dimerization signal likely due to lower cytotoxicity. Mpro enzymes from multiple different coronaviruses also dimerize in this system, indicating mechanistic conservation. Interestingly, this dimerization biosensor also provides a quantitative read-out of inhibitor-facilitated dimerization. Covalent SARS2 Mpro inhibitors such as nirmatrelvir cause a 3- to 5-fold increase in luciferase activity. Together with corroborating structural, biophysical, and molecular dynamics experiments, our studies support a model in which covalent Mpro inhibitors such as nirmatrelvir simultaneously block catalytic activity and induce allosteric stabilization of the dimeric complex.

SARS-CoV-2 main protease (Mpro/3CLpro)↗

DOE OSTI2023

A Joint Modeling/Experimental Approach to Characterize Ionization and Fragmentation of SOA Molecules with CIMS

The Molecular Dynamics technique Collective variable hyperdynamics (CVHD) interfaced with density functional tight-binding at the GFN1-xTB and GFN2-xTB levels of electronic structure theory has been applied to the H + GAG positively charged peptide system to explore the fragmentation of this simple tripeptide under relatively low temperature/energy conditions. Unlike conventional chemical dynamics simulations which can only be performed up to hundreds of picoseconds when coupled with semi-empirical Hamiltonians, CVHD is able to capture the long-time dynamics of multiple proton hopping, the formation of reversible ring structures, and ester rearrangement of the H + GAG system prior to fragmentation. The CVHD method applied to H + GAG is also able to uncover alternative fragmentation pathways not considered previously such as glycine fragmentation on the N-terminal side of the charged peptide and new cyclic cationic species. These findings in the H + GAG case have implications for other peptide systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1996

Mapping Chaparral in the Santa Monica Mountains Using Multiple Spectral Mixture Models

California chaparral is one of the most important natural vegetation communities in Southern California, representing a significant source of species diversity and, through a high susceptibility to fire, playing a major role in ecosystem dynamics. Due to steep topographic gradients, harsh edaphic conditions and variable fire histories, chaparral typically forms a complex mosaic of different species dominants and age classes, each with unique successional responses to fire and canopy characteristics (e.g. moisture content, biomass, fuel load) that modify fire susceptibility. The high human cost of fire and intimate mixing along the urban interface combine to modify the natural fire regime as well as provide additional impetus for a better understanding of how to predict fire and its management. Management problems have been further magnified by nearly seventy years of fire suppression and drought related die-back over the last few years resulting in a large accumulation of highly combustible fuels. Chaparral communities in the Santa Monica Mountains exemplify many of the management challenges associated with fire and biodiversity. A study was initiated in the Santa Monica Mountains to investigate the use of the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) for providing improved maps of chaparral coupled with direct estimates of canopy attributes (e.g. biomass, leaf area, fuel load). The Santa Monica Mountains are an east-west trending range located approximately 75 kilometers north of Los Angeles extending westward into Ventura County. Within the Santa Monica Mountains a diverse number of ecosystems are located, including four distinct types of chaparral, wetlands, riparian habitats, woodlands, and coastal sage scrub. In this study we focus on mapping three types of chaparral, oak woodlands and grasslands. Chaparral mapped included coastal sage scrub, chamise chaparral and mixed chaparral that consisted predominantly of two species of Ceanothus.

Green Robert O.↗

NASA NTRS2009

Design and Calibration of a Flowfield Survey Rake for Inlet Flight Research

The Propulsion Flight Test Fixture at the NASA Dryden Flight Research Center is a unique test platform available for use on NASA's F-15B aircraft, tail number 836, as a modular host for a variety of aerodynamics and propulsion research. For future flight data from this platform to be valid, more information must be gathered concerning the quality of the airflow underneath the body of the F-15B at various flight conditions, especially supersonic conditions. The flow angularity and Mach number must be known at multiple locations on any test article interface plane for measurement data at these locations to be valid. To determine this prerequisite information, flight data will be gathered in the Rake Airflow Gauge Experiment using a custom-designed flowfield rake to probe the airflow underneath the F-15B at the desired flight conditions. This paper addresses the design considerations of the rake and probe assembly, including the loads and stress analysis using analytical methods, computational fluid dynamics, and finite element analysis. It also details the flow calibration procedure, including the completed wind-tunnel test and posttest data reduction, calibration verification, and preparation for flight-testing.

Flynn, Darin C.↗

DOE OSTI2018

Multi-scale computational analysis of unidirectional carbon fiber reinforced polymer composites under various loading conditions

In this study, a multi-scale computational analysis based on representative volume element (RVE) modeling and molecular dynamics (MD) simulations is developed to investigate the microscopic failure mechanisms of unidirectional (UD) carbon fiber reinforced polymer (CFRP) composites. The average properties of the 200-nm thickness interphase region between fiber and matrix are characterized through MD simulations and an analytical gradient model. The results demonstrate that the interphase region has higher Young’s modulus and strength, compared to the bulk matrix. This stiffened interphase region influences the composite response significantly. Specifically, the traditional two-phase model with zero-thickness interface fails to capture the stress-strain behavior compared to the experimental data. However, by adding the interphase region to a modified RVE model, the accuracy of simulation results will be improved significantly. Furthermore, a coupled experimental-computational micromechanics approach is adopted to calibrate and validate the cohesive parameters of the interface. By including the cohesive interface, our modified RVE model accurately captures the failure strength of the composites. Finally, different failure mechanisms for specimens are investigated using our multi-scale computational framework. In conclusion, the results show that the failure modes of UD CFRP composites are very complex and multiple failure mechanisms co-exist depending on the loading conditions, agreeing well with our experimental analyses.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Establishing mesh topology in multi-material cells: enabling technology for robust and accurate multi-material simulations

Real world problems are typically multi-material, combining materials such as gases, liquids and solids that have very different properties. The material interfaces may be fixed in time or can be a part of the solution, as in fluid-structure interactions or air-water dynamics, and therefore move and change shape. In such problems the computational mesh may be non-conformal to interfaces due to complexity of these interfaces, presence of small fractions of materials, or because the mesh does not move with the flow, as in the arbitrary Lagrangian–Eulerian (ALE) methods. In order to solve problems of interest on such meshes, interface reconstruction methods are usually used to recover an approximation of material regions within the cells. For a cell intersecting multiple material regions, these approximations of contained subregions can be considered as single-material subcells in a local mesh that we call a minimesh. In this paper, we discuss some of the requirements that discretization methods have on topological information in the resulting hierarchical meshes and present an approach that allows incorporating the buildup of sufficiently detailed topology into the nested dissections based PLIC-type reconstruction algorithms (e.g. Volume-of-Fluid, Moment-of-Fluid) in an efficient and robust manner. Specifically, we describe the X-MOF interface reconstruction algorithm in 2D, which extends the Moment-Of-Fluid (MOF) method to include the topology of minimeshes created inside of multi-material cells and parent-child relations between corresponding mesh entities on different hierarchy levels. X-MOF retains the property of being local to a cell and not requiring external communication, which makes it suitable for massively parallel applications. Here, we demonstrate some scaling results for the X-MOF implementation in Tangram, a modern interface reconstruction framework for exascale computing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Local Electronic And Dielectric Properties at Nanosized Interfaces (Final Report)

The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell operation. The objective of this research was to determine the size and interface atomic structure dependence of the electronic properties of metal/oxide interfaces using model materials systems of noble metals on SrTiO 3 surfaces; and to develop experimental techniques to probe spatially localized properties under extreme conditions. The outcomes of this research summarized in more detail below include; Discovery of the presence of multiple size dependent transport mechanisms at nanoscale interfaces and determination of the critical size parameter associated with a transition from one to another; Determination of the effect of interface atomic structure and electronic structure at nanoscale interfaces on electronic transport across the interfaces, in particular the role of states associated with under coordinated cations enabling resonant tunneling and/or band bending; Discovery and characterization of size dependent resistive switching at nanoscale interfaces; These advances required the development of a process to produce nanosized contacts with controlled interface orientation over sizes (diameters) ranging from 20-500nm and the determination of the mechanical and electrical parameters for robust and accurate measurement of frequency dependent properties of nanoscale interfaces; Invention of a chamber that enables in situ scanning probe microscopy and spectroscopy at high temperature and reactive gas environments; and First measurement of interface properties in an operating solid oxide fuel cell, quantifying the local electrical potentials and energies associated with two reaction mechanisms.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Structural Modeling Using "Scanning and Mapping" Technique

Supported by NASA Glenn Center, we are in the process developing a structural damage diagnostic and monitoring system for rocket engines, which consists of five modules: Structural Modeling, Measurement Data Pre-Processor, Structural System Identification, Damage Detection Criterion, and Computer Visualization. The function of the system is to detect damage as it is incurred by the engine structures. The scientific principle to identify damage is to utilize the changes in the vibrational properties between the pre-damaged and post-damaged structures. The vibrational properties of the pre-damaged structure can be obtained based on an analytic computer model of the structure. Thus, as the first stage of the whole research plan, we currently focus on the first module - Structural Modeling. Three computer software packages are selected, and will be integrated for this purpose. They are PhotoModeler-Pro, AutoCAD-R14, and MSC/NASTRAN. AutoCAD is the most popular PC-CAD system currently available in the market. For our purpose, it plays like an interface to generate structural models of any particular engine parts or assembly, which is then passed to MSC/NASTRAN for extracting structural dynamic properties. Although AutoCAD is a powerful structural modeling tool, the complexity of engine components requires a further improvement in structural modeling techniques. We are working on a so-called "scanning and mapping" technique, which is a relatively new technique. The basic idea is to producing a full and accurate 3D structural model by tracing on multiple overlapping photographs taken from different angles. There is no need to input point positions, angles, distances or axes. Photographs can be taken by any types of cameras with different lenses. With the integration of such a modeling technique, the capability of structural modeling will be enhanced. The prototypes of any complex structural components will be produced by PhotoModeler first based on existing similar components, then passed to AutoCAD for modification and correction of any discrepancies seen in the Photomodeler version of the 3Dmodel. These three software packages are fully compatible. The DXF file can be used to transfer drawings among those packages. To begin this entire process, we are using a small replica of an actual engine blade as a test object. This paper introduces the accomplishment of our recent work.

Amos, Courtney L.↗

DOE OSTI2025

Active Learning Meets Foundation Models: Fast Remote Sensing Data Annotation for Object Detection

Object detection in remote sensing demands extensive, high-quality annotations—a process that is both labor-intensive and time-consuming. In this work, we introduce a real-time active learning and semi-automated labeling framework that leverages foundation models to streamline dataset annotation for object detection in remote sensing imagery. For example, by integrating a Segment Anything Model (SAM), our approach generates mask-based bounding boxes that serve as the basis for dual sampling: (a) uncertainty estimation to pinpoint challenging samples, and (b) diversity assessment to ensure broad data coverage. Furthermore, our Dynamic Box Switching Module (DBS) addresses the well-known cold start problem for object detection models by replacing its suboptimal initial predictions with SAM-derived masks, thereby enhancing early-stage localization accuracy. Extensive evaluations on multiple remote sensing datasets plus a real-world user study, demonstrate that our framework not only reduces annotation effort, but also significantly boosts detection performance compared to traditional active learning sampling methods. The code for training and the user interface will be made available.

Burges, Marvin [ORNL] (ORCID:0000000312690769)↗

DOE OSTI2012

Magnetised Kelvin-Helmholtz instability in the intermediate regime between subsonic and supersonic regimes

The understanding of the dynamics at play at the Earth's Magnetopause, the boundary separating the Earth's magnetosphere and the solar wind plasmas, is of primary importance for space plasma modeling. We focus our attention on the low latitude flank of the magnetosphere where the velocity shear between the magnetosheath and the magnetospheric plasmas is the energetic source of Kelvin-Helmholtz instability. On the shoulder of the resulting vortex chain, different secondary instabilities are at play depending on the local plasma parameters and compete with the vortex pairing process. Most important, secondary instabilities, among other magnetic reconnection, control the plasma mixing as well as the entry of solar wind plasma in the magnetosphere. We make use of a two-fluid model, including the Hall term and the electron mass in the generalized Ohm's law, to study the 2D non-linear evolution of the Kelvin-Helmholtz instability at the magnetosheath-magnetosphere interface, in the intermediate regime between subsonic and supersonic regimes. We study the saturation mechanisms, depending on the density jump across the shear layer and the magnetic field strength in the plane. In the presence of a weak in-plane magnetic field, the dynamics of the Kelvin-Helmholtz rolled-up vortices self-consistently generates thin current sheets where reconnection instability eventually enables fast reconnection to develop. Such a system enables to study guide field multiple-island collisionless magnetic reconnection as embedded in a large-scale dynamic system, unlike the classical static, ad hoc reconnection setups. In this regime, reconnection is shown to inhibit the vortex pairing process. This study provides a clear example of nonlinear, cross-scale, collisionless plasma dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2023

Thermomechanical Real-Time Hybrid Simulation: Conceptual Framework and Control Requirements

Real-time hybrid simulation (RTHS) is an enabling technology that has transformed engineering experimentation and helped researchers expand modeling capabilities. However, breakthroughs are necessary to expand the range of hybrid simulation methods and, thus, enable experiments with loading conditions representing multiple hazards. This paper discusses the development of a new thermomechanical RTHS framework and a systematic approach to determining RTHS control requirements. First, the framework is established using a representative finite element model of a layered structural system subjected to thermal loading. A complete two-layer system model serves as the reference system, and it is then partitioned into a numerical layer and an experimental layer that share interface conditions. Next, a thermal actuator is introduced to impose dynamic thermal loading on the experimental subsystem, serving as a transfer system. Finally, control and performance metrics are defined to evaluate the realization of interface boundary conditions and map this to the RTHS execution. Through an illustrative example considering the influence of temperature on a lunar habitat, we demonstrate how to establish controller requirements for RTHS and demonstrate that this approach can be used to conduct RTHS on structures with thermomechanical loading.

Herta Montoya↗

DOE OSTI2019

Contour forward flux sampling: Sampling rare events along multiple collective variables

Many rare event transitions involve multiple collective variables (CVs), and the most appropriate combination of CVs is generally unknown a priori. As such, we introduce a new method, contour forward flux sampling (cFFS), to study rare events with multiple CVs simultaneously. cFFS places nonlinear interfaces on-the-fly from the collective progress of the simulations, without any prior knowledge of the energy landscape or appropriate combination of CVs. We demonstrate cFFS on analytical potential energy surfaces and a conformational change in alanine dipeptide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1995

Scattering of water from the glycerol liquid-vacuum interface

Molecular dynamics calculations of the scattering of D2O from the glycerol surface at different collision energies are reported. The results for the trapping probabilities and energy transfer are in good agreement with experiments. The calculations demonstrate that the strong attractive forces between these two strongly hydrogen bonding molecules have only a minor effect on the initial collision dynamics. The trapping probability is influenced to a significant extent by the repulsive hard sphere-like initial encounter with the corrugated surface and, only at a later stage, by the efficiency of energy flow in the multiple interactions between the water and the surface molecules.

NASA Center ARC↗

DOE OSTI2014

Simultaneous in-situ synthesis and characterization of Co@Cu core-shell nanoparticle arrays

Core-shell nanostructures have attracted much attention due to their unique and tunable properties relative to bulk structures of the same materials, making core-shell nanoparticles candidates for a variety of applications with multiple functionalities. [1,2] Intriguing magnetic behavior can be tailored by variation of size, interface, crystal orientation, and composition, and core-shell nanostructures with noble-metal shells yield novel optical responses [3] and enhanced electrocatalytic activity. [4]

77 NANOSCIENCE AND NANOTECHNOLOGY↗