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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Proppant embedment in coal and shale: Impacts of stress hardening and sorption

During methane production in CBM reservoirs, the influence of proppant embedment and permeability damage cannot be neglected – especially where the wall-rock is soft. Effective stresses are elevated during methane recovery, increasing both normal loading stress and confinement and simultaneously overprinting sorption-induced volumetric strains. Experiments and analytic modeling are conducted to define key mechanisms controlling these competitive effects. We independently measure overall sample compaction (external LVDT) and local strain (strain gauge) in the matrix to deconvolve proppant embedment in a propped fracture for different conditions of confining stress. The results show symptomatic behaviors of elastic (shale) and elastoplastic (coal) responses of embedment. Different from shale, the evolution of embedment is convex upwards with increased stress where indented depth increases more rapidly as loading stress increases under constant confinement. In addition, a stress-hardening effect is found to play a pivotal role in determining the characteristics of indentation, which are examined in terms of evolution profiles, deformation regimes, embedment slopes, curvatures, yield points and irreversible indentations. Based on the experimental observations a semianalytical model predicts indentation and the evolution of propped permeability under recreated in-situ stress conditions. A simplified case study is conducted to further illustrate the evolution of aperture and permeability of a propped fracture in CBM reservoirs. The modeling results suggest that proppant embedment is significantly overestimated if the variable stress-hardening (VSH) effect is neglected, especially when effective stress is large. Moreover, a decrease in indentation depth possibly occurs during late stage methane production, resulting in a reversal/recovery in fracture closure. This is because desorption-induced shrinkage becomes the predominant effect, causing an increase in aperture and a reduction in the indented volume of proppant. The resulting recovery in permeability implies that the propped coal fracture has the potential to optimally facilitate methane production as a pathway, even at high closure stresses generated by methane drainage.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Clinical knowledge extraction via sparse embedding regression (KESER) with multi-center large scale electronic health record data

The increasing availability of electronic health record (EHR) systems has created enormous potential for translational research. However, it is difficult to know all the relevant codes related to a phenotype due to the large number of codes available. Traditional data mining approaches often require the use of patient-level data, which hinders the ability to share data across institutions. In this project, we demonstrate that multi-center large-scale code embeddings can be used to efficiently identify relevant features related to a disease of interest. We constructed large-scale code embeddings for a wide range of codified concepts from EHRs from two large medical centers. We developed knowledge extraction via sparse embedding regression (KESER) for feature selection and integrative network analysis. We evaluated the quality of the code embeddings and assessed the performance of KESER in feature selection for eight diseases. Besides, we developed an integrated clinical knowledge map combining embedding data from both institutions. The features selected by KESER were comprehensive compared to lists of codified data generated by domain experts. Features identified via KESER resulted in comparable performance to those built upon features selected manually or with patient-level data. The knowledge map created using an integrative analysis identified disease-disease and disease-drug pairs more accurately compared to those identified using single institution data. Analysis of code embeddings via KESER can effectively reveal clinical knowledge and infer relatedness among codified concepts. KESER bypasses the need for patient-level data in individual analyses providing a significant advance in enabling multi-center studies using EHR data.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2018

Effects of geometry and composition of soft polymer films embedded with nanoparticles on rates for optothermal heat dissipation

Embedding soft matter with nanoparticles (NPs) can provide electromagnetic tunability at sub-micron scales for growing number of uses in healthcare, sustainable energy, and chemical processing. But use of NP-embedded soft material in temperature-sensitive applications has been constrained by difficulty in validating prediction of rates for energy dissipation across thermally insulating to conducting behavior. This work improved embedment of monodisperse NP to stably decrease inter-NP spacings in polydimethylsiloxane (PDMS) to nano-scales. Lumped-parameter and finite element analyses were refined to apportion effects of structure and composition of NP-embedded soft polymer to rates for conductive, convective, and radiative heat dissipation. These advances allowed rational selection of PDMS size and NP composition to optimize measured rates of internal (conductive) and external (convective and radiative) heat dissipation. Stably reducing distance between monodisperse NP to nano-scale intervals increased overall heat dissipation rate by up to 29%. Refined fabrication of NP-embedded polymer enabled tunability of dynamic thermal response, the ratio of internal to external dissipation rate, by a factor of 3.1 to achieve a value of 0.091, the largest reported to date. Heat dissipation rates simulated a priori were consistent with 130 μm resolution thermal images across 2- to 15-fold changes in NP-PDMS geometry and composition. Nusselt number was observed to increase with the fourth root of Rayleigh number across thermally insulative and conductive regimes, further validating the approach. These developments support model-informed design of soft media embedded with nano-scale spaced NP to optimize heat dissipation rates for evolving temperature-sensitive diagnostic and therapeutic modalities as well as emerging uses in flexible bioelectronics, cell and tissue culture, and solar-thermal heating.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Embedding non-collinear two-component electronic structure in a collinear quantum environment

Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar potential and magnetic field can be included to describe the interaction between quantum subsystems. In this current development, a generalized Kohn-Sham density functional theory electronic structure is embedded in unrestricted Kohn-Sham density functional theory. Two test systems are studied, specifically: a Li3 on a closed-shell He lattice and a Li3 on a He lattice containing a Li atom defect. The noncollinearity of Li3 is unaffected upon embedding in a closed-shell environment through the scalar potential embedding. However, the open-shell nature of the Li atom defect introduces an effective magnetic field that couples to the magnetic components of the generalized Kohn-Sham Hamiltonian. These results show that noncollinear quantum embedding in an open-shell collinear environment may modify the spin structure of the embedded system. The formalism developed herein may serve as a useful tool in the modeling of inhomogeneous magnetic fields in two-component calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

High-temperature strain monitoring of stainless steel using fiber optics embedded in ultrasonically consolidated nickel layers

Fiber optic sensors have long been considered for use in structural health monitoring of components because of their small size, high accuracy, and their ability to perform spatially distributed strain measurements when embedded within a component or on its surface. The typical method for transferring strain from the component to the fiber is to use an epoxy, which may not survive extended exposure to high temperatures, thus necessitating a more elaborate technique to embed the fibers. This work represents a first step towards using additive manufacturing techniques to embed fiber optic sensors on stainless steel components for high-temperature strain monitoring, including quantification of the differential thermal strains that develop between the fiber and the steel substrate. Copper-coated optical fibers were embedded in nickel layers on top of a stainless steel substrate using an ultrasonic additive manufacturing technique. The embedded fibers showed minimal signal attenuation and clear compressive strain after embedding. Heating the embedded fibers in steps to temperatures of 300 °C–400 °C resulted in measured strains with values between the expected thermal strain in stainless steel and nickel. Finite element simulations confirm the measured strain values and show that the thermal strain depends on the thickness of the nickel layers deposited on top of the stainless steel substrate. While the fibers failed before reaching temperatures of 500 °C, it is suspected that these failures occurred due to a combination of (1) the lack of strain relief, (2) the high-temperature oxidation of the fiber's copper coating, and (3) improper sizing of the machined channel in which the fiber is placed prior to embedding. If proper coating selection and sizing of the channel can prevent the failures observed in this work, the next step would be to monitor strain during mechanical loading at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Visual Analytics for Deep Embeddings of Large Scale Molecular Dynamics Simulations

Molecular Dynamics (MD) simulation have been emerging as an excellent candidate for understanding complex atomic and molecular scale mechanism of bio-molecules that control essential bio-physical phenomenon in a living organism. But this MD technique produces large-size and long-timescale data that are inherently high-dimensional and occupies many terabytes of data. Processing this immense amount of data in a meaningful way is becoming increasingly difficult. Therefore, specific dimensionality reduction algorithm using deep learning technique has been employed here to embed the high-dimensional data in a lower-dimension latent space that still preserves the inherent molecular characteristics i.e. retains biologically meaningful information. Subsequently, the results of the embedding models are visualized for model evaluation and analysis of the extracted underlying features. However, most of the existing visualizations for embeddings have limitations in evaluating the embedding models and understanding the complex simulation data. We propose an interactive visual analytics system for embeddings of MD simulations to not only evaluate and explain an embedding model but also analyze various characteristics of the simulations. Our system enables exploration and discovery of meaningful and semantic embedding results and supports the understanding and evaluation of results by the quantitatively described features of the MD simulations (even without specific labels).

Chae, Junghoon↗
DOE OSTI2013

Silicon-Embedding Approaches to 3-D Toroidal Inductor Fabrication

This paper presents complementary-metal-oxide-semiconductor-compatible silicon-embedding techniques for on-chip integration of microelectromechanical-system devices with 3-D complex structures. By taking advantage of the "dead volume" within the bulk of the silicon wafer, functional devices with large profile can be embedded into the substrate without consuming valuable die area on the wafer surface or increasing the packaging complexity. Furthermore, through-wafer interconnects can be implemented to connect the device to the circuitry on the wafer surface. The key challenge of embedding structures within the wafer volume is processing inside deep trenches. To achieve this goal in an area-efficient manner, straight-sidewall trenches are desired, adding additional difficulty to the embedding process. Two approaches to achieve this goal are presented in this paper, i.e., a lithography-based process and a shadow-mask-based process. The lithography-based process utilizes a spray-coating technique and proximity lithography in combination with thick epoxy processing and laminated dry-film lithography. The shadow-mask-based process employs a specially designed 3-D silicon shadow mask to enable simultaneous metal patterning on both the vertical sidewall and the bottom surface of the trench during deposition, eliminating multiple lithography steps and reducing the process time. Both techniques have been demonstrated through the embedding of the topologically complex 3-D toroidal inductors into the silicon substrate for power supply on-chip (PwrSoC) applications. Embedded 3-D inductors that possess 25 turns and a diameter of 6 mm in a silicon trench of 300-mu m depth achieve overall inductances of 45-60 nH, dc resistances of 290-400 m Omega, and quality factors of 16-17.5 at 40-70 MHz.

Yu, XH↗
DOE OSTI2015

Measurement of Ionic and Electronic Conductivities of Yttria-Stabilized Zirconia by an Embedded Electrode Method

A new technique is presented for the measurement of ionic and electronic conductivities in predominantly oxygen ion conducting materials such as 8YSZ. Cylindrical disc samples of 8YSZ with an embedded Pt wire electrode in the center and two surface porous Pt electrodes were fabricated. When a DC electrical potential is applied across one surface electrode and the embedded electrode, oxygen ions migrate through the YSZ toward the embedded electrode, while electrons transport in the external circuit. In this manner, neutral oxygen is electrochemically pumped to the embedded electrode raising the local oxygen chemical potential. Under the pressure built up, oxygen permeation occurs from the embedded electrode, through the YSZ sample, to the outer surfaces of the sample. In steady state, the electrochemical oxygen flux to the embedded electrode under applied voltage is exactly balanced by out permeation of oxygen governed by the electronic conductivity. Here, using this technique both the ionic and the electronic conductivities of YSZ were measured at a temperature as low as 500°C.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Concept of Operations for Nuclear Warhead Embedded Sensors

Embedded arms-control-sensors provide a powerful new paradigm for managing compliance with future nuclear weapons treaties, where deployed warhead numbers will be reduced to 1000 or less. The CONOPS (Concept of Operations) for use with these sensors is a practical tool with which one may help define design parameters, including size, power, resolution, communications, and physical structure. How frequently must data be acquired and must a human be present? Will such data be acquired for only stored weapons or will it be required of deployed weapons as well? Will tactical weapons be subject to such monitoring or will only strategic weapons apply? Which data will be most crucial? Will OSI's be a component of embedded sensor data management or will these sensors stand alone in their data extraction processes? The problem space is massive, but can be constrained by extrapolating to a reasonable future treaty regime and examining the bounded options this scenario poses. Arms control verification sensors, embedded within the warhead case or aeroshell, must provide sufficient but not excessively detailed data, confirming that the item is a nuclear warhead and that it is a particular warhead without revealing sensitive information. Geolocation will be provided by an intermediate transceiver used to acquire the data and to forward the data to a central processing location. Past Chain-of-Custody projects have included such devices and will be primarily responsible for adding such indicators in the future. For the purposes of a treaty regime a TLI will be verified as a nuclear warhead by knowledge of (a) the presence and mass of SNM, (b) the presence of HE, and (c) the reporting of a unique tag ID. All of these parameters can be obtained via neutron correlation measurements, Raman spectroscopy, and fiber optic grating fabrication, respectively. Data from these sensors will be pushed out monthly and acquired nearly daily, providing one of several verification layers in depth, including on-site inspections, NTM, declarations, and semi-annual BCC meetings. Human intervention will not be necessary. The sheer numbers, small size, and wide distribution of warhead TLIs will mandate the added level of remote monitoring that Embedded Sensors can provide. This multilayer protection will limit the need to increase the frequency of OSIs, by adding confidence that declared TLIs remain as declared and that no undeclared items enter the regime without the other States Party's knowledge. Acceptance of Embedded arms control Sensor technologies will require joint development by all State's Parties involved. Principles of operation and robustness of technologies must be individually evaluated to sustain confidence in the strength of this system against attack. Weapons designers must be assured that these sensors will in no way impact weapon performance and operation, will not affect weapons security and safety, and will have a neutral impact upon weapon system surety. Each State's Party will need to conduct an in depth review of their weapons lifecycle to determine where moves may be reduced to minimize vulnerabilities and where random selection may be used to minimize the ability to make undeclared changes. In the end Verification is a political measure, not a technical one. If the potential users can gain sufficient confidence in the application of Embedded arms control Sensors, they could constitute the final layer of glue to hold together the next Nuclear Arms Control agreement.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Regulatory Implications of Embedded Grid Energy Storage

Electricity is unique among commodities in that its supply chain was developed without a storage component. Every other resource commodity has the ability to store excess quantities built into its supply chain – in the form of granaries, warehouses, reservoirs, etc. This embedded storage creates a buffer for mismatches between supply and demand, stabilizing prices and protecting customers. Recent technological advances in cost-competitive energy storage technologies that are scalable and flexible have made the concept of embedded electrical storage feasible, but several regulatory questions remain. This paper summarizes energy regulatory structures in the U.S. and the implications that they would have for embedded storage on the electric grid. Regulatory challenges for embedded storage include the lack of underlying standards, inclusion in planning processes, ownership models, compensation, and metrics. Two possible pathways forward are explored: an incremental one including regulatory guidance regarding the evaluation of embedded storage in existing planning processes, and a complex one involving the revision of existing reliability standards or the development of a new standard specific to embedded storage.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2015

Embedded Thermal Control for Subsystems for Next Generation Spacecraft Applications

Thermal Fluids and Analysis Workshop, Silver Spring MD NCTS 21070-15. NASA, the Defense Department and commercial interests are actively engaged in developing miniaturized spacecraft systems and scientific instruments to leverage smaller cheaper spacecraft form factors such as CubeSats. This paper outlines research and development efforts among Goddard Space Flight Center personnel and its several partners to develop innovative embedded thermal control subsystems. Embedded thermal control subsystems is a cross cutting enabling technology integrating advanced manufacturing techniques to develop multifunctional intelligent structures to reduce Size, Weight and Power (SWaP) consumption of both the thermal control subsystem and overall spacecraft. Embedded thermal control subsystems permit heat acquisition and rejection at higher temperatures than state of the art systems by employing both advanced heat transfer equipment (integrated heat exchangers) and high heat transfer phenomena. The Goddard Space Flight Center Thermal Engineering Branch has active investigations seeking to characterize advanced thermal control systems for near term spacecraft missions. The embedded thermal control subsystem development effort consists of fundamental research as well as development of breadboard and prototype hardware and spaceflight validation efforts. This paper will outline relevant fundamental investigations of micro-scale heat transfer and electrically driven liquid film boiling. The hardware development efforts focus upon silicon based high heat flux applications (electronic chips, power electronics etc.) and multifunctional structures. Flight validation efforts include variable gravity campaigns and a proposed CubeSat based flight demonstration of a breadboard embedded thermal control system. The CubeSat investigation is technology demonstration will characterize in long-term low earth orbit a breadboard embedded thermal subsystem and its individual components to develop optimized operational schema.

Spacecraft Systems↗
DOE OSTI2023

Modbus RTU for Embedded Cyber Secure Inverter Controller

The Modbus communication protocol is a widely adopted communication standard in industrial control systems. This communication protocol is known for being reliable and straightforward to implement while being versatile in terms of its operating parameters while supporting multiple formats over various hardware infrastructures and architectures. Many intelligent devices such as Programmable Logic Controllers (PLCs), Human-Machine Interfaces (HMIs), Internet-of-Things (IoT), and various Operational Technologies (OT) utilize Modbus for their communication systems. These types of systems must communicate with each other through a standardized and central communication process. To support the integration of these modular systems, a Field-Programmable Gate Array (FPGA) can act as an embedded central routing fabric for this communication to take place. Embedded systems are versatile enough to interface with various devices and systems to accomplish various goals. Additionally, embedded systems require relatively small physical designs to minimize the required resources to facilitate the intended application by providing low-level system access. This minimization of system resources goes hand in hand with reducing the financial cost of a proposed solution or system. As remotely collaborating researchers often use FPGAs to prototype designs that are required to have a method for data transmission among systems, it is imperative to provide a baseline standard for communications among devices and systems. A typical method of implementing the Modbus RTU communication protocol in an embedded environment is using integrated logic architectures within the FPGA called “Intellectual Property (IP) cores.” IP cores can be designed using integrated logic or circuit designs to function as an embedded processor. These IP cores can then perform the required computational actions to support the Modbus RTU communication protocol by utilizing high-level programming languages such as the C programming language. The hardware description language of Very High-Speed Integrated Circuit Hardware Description Language (VHDL) allows for the control of real hardware at the logic gate and signal level. These logic gates and signals can be designed and controlled to perform desired actions based on the system design. Programming an FPGA using VHDL allows an individual to access the lowest abstraction level of the system during FPGA development. This level of abstraction is referred to as the register-transfer level (RTL), which gives access to manipulating values and variables at the register level. This register-level manipulation provides precision over creating the logical circuit within the FPGA, thus minimizing the required code to perform desired operations. The Modbus RTU communication protocol can be implemented within an FPGA using VHDL programming to establish a standardized and embedded serial communication pathway. This implementation provides a standardized communication protocol to streamline research efforts among researchers, thus increasing the efficiency of research efforts. Additionally, this Modbus RTU implementation requires fewer resources when compared to typical communication protocol implementations that utilize an IP core, reducing the hardware requirement for effective research efforts.

communication↗
NASA NTRS1994

Post-embedding tem signal-to-noise ratio of S-100

We assessed the reactivity of purified S-100 antiserum in immuno-electron microscopy by counting the number of gold particles per microns 2 over inner ear tissues embedded in different media. Sections containing predominantly Schwann's cell cytoplasm and nucleus, afferent fiber axoplasm and myelin sheath of chick cochleae were reacted with anti-S-100 IgG, an antibody to a calcium binding protein of neuronal tissues, then labeled with anti-IgG-gold conjugate. This investigation was conducted because previously published procedures, unmodified, did not yield acceptable results. Preparation of all specimens was identical. Only the medium (PolyBed 812, Araldite or Spurr epoxies; and LR White, LR Gold or Lowicryl plastics) was changed. The medium was made the changing variable because antigens available in post-embedding immuno-electron microscopy are decreased by heat, either used and/or released during polymerization of the embedding medium. The results indicate that: (a) none of the embedding media above provided optimal signal-to-noise ratio for all parts of the nerve stained in the same section; (b) aggregation of gold particles over cells was highest in embedding media with high background labeling over areas devoid of tissue (noise); (c) aggregation occurred randomly throughout both cellular and acellular regions; and (d) particles aggregated less and were distributed more evenly in tissues from media yielding good ultrastructural integrity.

Non-NASA Center↗
DOE OSTI2025

Projector‐Based Quantum Embedding Study of Iron Complexes

Projection‐based embedding theory (PBET) is used to calculate and assess the challenging spin‐crossover energies for a selection of small Fe‐containing systems by embedding the metal center into the frozen potential of the ligands. MP2, CCSD, and CCSD(T) are embedded in potentials from the SCAN and r 2 SCAN functionals and compared with the canonical values for the constituent methods and previously reported reference values. Considering the PBET calculations as a correction for the underlying DFT, the embedding calculations are able to provided improvement for most cases. In some cases, the PBET methods are able to compensate for limitations in the wave function methods and produce results similar to more rigorous calculations from the literature. For the systems with spin‐crossover energies near zero, the current methodology fails to provide consistent improvement. In conclusion, the isolated recalculation of the electronic structure around the metal center when embedded into a DFT treatment of the ligand field shows promise as a pragmatic and lower cost treatment compared to the canonical treatment of the whole system of the difficult class of spin‐crossover complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

Herein, we present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an hp adaptive mesh refinement (hp-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The hp-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a level set function. The intersection of the embedded geometry with the grids produces the implicitly-defined mesh that consists of a collection of regular rectangular cells plus a relatively small number of irregular curved elements in the vicinity of the embedded boundaries. High-order quadrature rules for implicitly-defined domains enable high-order accuracy resolution of the curved elements with a cell-merging strategy to address the small-cell problem. The hp-AMR algorithm treats the system with a second-order finite volume scheme at the finest level to dynamically track the evolution of solution discontinuities while using dG schemes at coarser levels to provide high-order accuracy in smooth regions of the flow. On the dG levels, the methodology supports different orders of basis functions on different levels. The space-discretized governing equations are then advanced explicitly in time using high-order Runge-Kutta algorithms. Numerical tests are presented for two-dimensional and three-dimensional problems involving an ideal gas. The results are compared with both analytical solutions and experimental observations and demonstrate that the framework provides high-order accuracy for smooth flows and accurately captures solution discontinuities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Scalable semidefinite programming approach to variational embedding for quantum many-body problems

In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate ‘high-level’ theory and glued together self-consistently by a less accurate ‘low-level’ theory at the global scale. The recently introduced variational embedding approach for quantum many-body problems combines the insights of semidefinite relaxation and quantum embedding theory to provide a lower bound on the ground-state energy that improves as the cluster size is increased. The variational embedding method is formulated as a semidefinite program (SDP), which can suffer from poor computational scaling when treated with black-box solvers. Here, we exploit the interpretation of this SDP as an embedding method to develop an algorithm which alternates parallelizable local updates of the high-level quantities with updates that enforce the low-level global constraints. Moreover, we show how translation invariance in lattice systems can be exploited to reduce the complexity of projecting a key matrix to the positive semidefinite cone.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

Quantum-mechanics-(QM)-based simulations now routinely aid in understanding and even discovering new chemistries involving molecules and materials exhibiting desired functionalities. Ab initio correlated wavefunction (CW) theories systematically improve QM methods, with many exhibiting high accuracy. However, execution of CW methods requires expensive computations that typically scale poorly with system size. Divide-and-conquer approaches partition large systems into smaller fragments; a lower level of theory treats fragment interactions while a preferred higher level of theory describes the important fragment. These methods offer ways to incorporate CWs into chemical simulations of large systems, e.g., biomolecules, surfaces, large inorganic clusters, bulk crystals, etc. Here we propose a partitioning protocol that utilizes capping atoms to saturate severed covalent bonds at fragment interfaces and density functional embedding theory (DFET) to describe fragment interactions. The capping groups in each fragment provide an ad-hoc potential that approximates the effects of the environment. An embedding potential optimized via DFET then serves as an augmentation of the capping group to simulate the effects of the environment. We concurrently use an auxiliary fragment (a separate system comprised of only the combined capping groups) to account for, and thereby correct, the electron density contributions of all the capping groups added to all of the fragments. This method depends only on the capped-subsystem and auxiliary-fragment electron densities, forgoing, as with the original DFET developed for metallic systems, orbital-based projector approaches that determine a nonlocal action of the embedding potential onto the fragment electrons. By using an auxiliary fragment, the method maintains a purely electron-density-dependent embedding potential, substantially lessening the cost and leading to simpler implementation. In this work, we demonstrate the utility of our capped-DFET and ensuing capped embedded CW method in two contrasting systems, namely, an organic molecule and an ionic metal oxide cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Self-Sensing Composites via an Embedded 3D-Printed PVDF-MoS 2 Nanosensor for Structural Health Monitoring

Carbon fiber (CF)-reinforced epoxy composites are widely used in vehicle applications, where early damage detection is crucial for reliability and safety. To address this need, we developed a self-sensing epoxy/CF composite by embedding a PVDF-MoS 2 nanosensor via an embedded 3D printing method. By harnessing the intrinsic curing kinetics of epoxy, we tailored its rheological properties to optimize the embedded printing process, enabling precise and reliable support for sensor filaments without compromising the composite’s structural and functional integrity. Through comprehensive rheological and kinetic analysis, we established a quantitative relationship among curing temperature, conversion rate, and resulting yield modulus─defining a narrow processing window essential for successful sensor integration. Specifically, we identified that an epoxy yield modulus range of 180–294 Pa and a conversion rate below 10% are critical to support the PVDF-MoS 2 filament architecture. Here, this embedded 3D printing method produces complex and multimaterial PVDF-MoS 2 sensors within an epoxy matrix with minimal deformation and reduced postprocessing, which is scalable and adaptable for industrial applications. Under cyclic loading, the embedded sensors exhibited stable signals under constant loads and increased voltage signals in response to crack formation (17–35% higher) and catastrophic failure (1 order of magnitude higher), effectively capturing structural changes in real time. This study demonstrates the potential of PVDF-MoS 2 nanocomposite sensor materials for real-time structural health monitoring in epoxy–CF composite systems, enabling early detection of defects and stress anomalies, significantly reducing the risk of unexpected failures, and enhancing structural reliability.

PVDF-MoS2 sensor↗