Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “interface engineering”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

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

Design principles for self-forming interfaces enabling stable lithium-metal anodes

Significance It is possible to nearly double the energy density of existing lithium-ion batteries by using lithium metal anodes. However, it has been known for decades that the lithium dendrites and mossy lithium formed during charging (electrodeposition) limit the cycle life of the batteries. It is important to change the growth behavior of lithium metal, which is closely related to the properties of the solid–electrolyte interface (SEI) formed via spontaneous reactions between the lithium metal and the electrolyte. In this experimental-modeling integrated study, we reveal the design principles of the SEI that facilitates the dendrite-free and dense deposition of lithium and demonstrate one of the best cycling performances of lithium metal anode to date under practically relevant conditions.

25 ENERGY STORAGE↗
DOE OSTI2021

Lattice Boltzmann model for conjugate heat transfer across thin walls

A lattice Boltzmann (LB) model with an efficient and accurate interface treatment for conjugate heat transfer across a thin wall between two different media is developed. The proposed interface treatment avoids fine meshing and computation within the thin layer; instead, the energy balance within the thin layer and the conjugate conditions on each interface are utilized to construct explicit updating schemes for the microscopic distribution functions of the LB model at the interior lattice nodes of the two media next to the thin layer. The proposed interface schemes reduce to the standard interface scheme for conjugate conditions in the literature in the limit of zero thickness of the thin layer, and thus it can be considered a more general interface treatment. A simplified version of the interface treatment is also proposed when the heat flux variation along the tangential direction of the thin layer is negligible. Three representative numerical tests are conducted to verify the applicability and accuracy of the proposed interface schemes. The results demonstrate that the intrinsic second-order accuracy of the LB model is preserved with the proposed interface schemes for thin layers with constant tangential fluxes, while for general situations with varying tangential fluxes, first-order accuracy is obtained. Finally, this interface treatment within the LB framework is attractive in conjugate heat transfer modeling involving thin layers for its simplicity, accuracy, and significant reduction in computational resources.

42 ENGINEERING↗
DOE OSTI2023

High-Performance Passivating Contacts for Si PV Based on Engineered, Doped Nanopinholes through Dielectric Layers

We present a novel, industrially relevant method to fabricate high-performance poly-Si passivating contacts for Si PV. Passivating contacts based on SiOx/poly-Si layer stacks have been implemented in record-efficiency homojunction Si solar cells. In this technology, the carrier transport through a surface-passivating SiOx is enabled either by quantum-tunneling or nanopinholes. The doped poly-Si layer provides charge-carrier selectivity. Previously, the ISFH research group demonstrated a record 26.1% efficient Si homojunction cell, where transport pinholes in ~2 nm SiOx were produced by thermal breakdown at > 1000 degrees C, which is hard to control and is surface morphology-dependent. At room temperature, our new process uses electroless plating of Ag nanoparticles, followed by metal-assisted chemical etching. Nanogalvanic corrosion yields < 20 nm-wide nanopinholes in an insulating > 2 nm SiOx layer. The nanopinholes are filled by a heavily doped a-Si:H overlayer. We drive in the dopants into the Si wafer with subsequent high-temperature annealing. Preferential incorporation of dopants at pinhole locations results in nanoscale p+/n or n+/n junctions near the wafer interface. Each heavily-doped nanoscale pinhole junction collects and transports photogenerated carriers to the cell metal contacts. The density of the engineered nanopinholes can be tuned over a wide range which is critical for optimization of device performance. The same nanogalvanic corrosion principles can be applied to produce doped transport pinholes in well-passivating thick dielectric SiOx/SiNy stacks. Importantly, our process does not rely on thermal breakdown of the dielectric layers and can be applied to textured wafers resulting in Si solar cells with > 20% conversion efficiency.

dielectric layer↗
DOE OSTI2025

Application of lipid-stabilized liquid-liquid interfaces in 3D printing of biomaterials

Developing strategies to stabilize liquid-liquid interfaces is essential for advancing applications in various biomedical systems. This study introduces a novel biocompatible in situ-forming material in which lipid self-assembly stabilizes water–oil interfaces, enabling controlled structuring of liquids through liquid-in-liquid 3D printing. The stabilization process, driven by the formation of nanostructures at the interface, is thoroughly analyzed through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. This material system enables the fabrication of complex 3D constructs, including fibers, substrates, and microneedle patches, which exhibit outstanding mechanical properties and biocompatibility, as confirmed by tensile testing and cell viability tests. Here, by leveraging the unique properties of lipid-stabilized interfaces, this work demonstrates the potential of this approach for diverse biomedical applications such as drug delivery and tissue engineering while establishing a foundation for future advancements in liquid-in-liquid 3D printing technology.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magic Diamond: Covalent Bond Formation of Melamine and Other Amines on Nanodiamond Surfaces

High-temperature, high-pressure (HPHT) nanodiamond (ND) hosts nitrogen-vacancy (NV) centers, solid-state qubits that enable room-temperature quantum sensing by all-optical magnetometry, electrometry, and thermometry. However, the covalent surface functionalization of nanoscale diamond remains largely limited to carboxylate-based chemistries. Amine termination is particularly attractive because theoretical studies predict suppression of midgap states and extended electron-spin coherence times. Recently, chemical activation of alcohol-terminated NDs to alkyl bromides (ND-Br) using SOBr2 has enabled nucleophilic substitution through a carbocation intermediate, allowing formation of simple amine terminations. Here, we evaluate whether sterically demanding amines can form covalent diamond−nitrogen bonds on ND-Br surfaces. ND-Br was reacted with branched, linear, and cyclic amines, including polyethylenimine, diethylenetriamine, and melamine. X-ray spectroscopies were used to confirm successful and to probe the resulting electronic structure at the diamond−amine interface. These results expand the chemical toolbox for tuning diamond surface dipoles and electron affinity, providing new pathways for engineering nanodiamond surfaces for quantum sensing and photocatalysis applications.

Amines↗
DOE OSTI2021

Formation of dislocations via misfit strain across interfaces in epitaxial BaTiO 3 and SrIrO 3 heterostructures

Abstract Dislocations often occur in thin films with large misfit strain as a result of strain energy accumulation and can drastically change the film properties. Here the structure and dislocations in oxide heterostructures with large misfit strain are investigated on atomic scale. When grown on SrTiO 3 (001), the dislocations in both the monolithic BaTiO 3 thin film and its superlattices with SrIrO 3 appear above a critical thickness around 6 nm. The edge component of the dislocations is seen in both cases with the Burgers vector of a ⟨100⟩. However, compared to monolithic BaTiO 3 , the dislocation density is slightly lower in BaTiO 3 /SrIrO 3 superlattices. In the superlattice, when considering the SrTiO 3 lattice constant as the reference, BaTiO 3 has a larger misfit strain comparing with SrIrO 3 . It is found that in both cases, the formation of dislocation is only affected by the critical thickness of the film with larger lattice misfit (BaTiO 3 ), regardless of the existence of a strong octahedral tilt/rotation mismatch at BaTiO 3 /SrIrO 3 interface. Our findings suggest that it is possible to control the position of dislocations, an important step toward defect engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

FEBIP for functional nanolithography of 2D nanomaterials

Lithographic patterning on emerging nanomaterials is one of essential ingredients for the development of new functional nanomaterial and device systems. Focused electron beam induced processing (FEBIP) in combination with an on-demand reconfigurable precursor injection system enables the highest resolution and controllability of nanolithography on two-dimensional (2D) nanomaterials. FEBIP allows for localized atomic-to-nanoscale engineering of nanomaterials and devices in a multi-mode format including geometrical patterning, functionalization/defect formation/doping, metal/metal oxide deposition, interface fusion and activation, active channel cleaning. This chapter discusses the scientific bases and showcases the state-of-the-art FEBIP technologies with a specific focus on functional lithography of 2D nanomaterials and provides future prospects of FEBIP technologies to address real industrial needs for the development of high-performance, next-generation functional devices.

2D materials, nanolithography, focused electron be↗
DOE OSTI2024

Multi-Federate Co-Convergence with HELICS

In co-simulation studies, convergence refers to the ability of different simulation tools involved to achieve a consistent and stable solution. Convergence is a critical aspect of co-simulation as it determines the accuracy of the results obtained from the simulation. Convergence in co-simulation studies depends on several factors, this includes system complexity, the accuracy of the models used, and the numerical methods employed by the simulation tools. It is essential to ensure that the coupling interfaces between the different tools are designed to allow for data exchange in a consistent and accurate manner. Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS) is an open-source co-simulation framework developed for the energy domain. This paper explores the convergence performance of a set of co-simulation use cases. We further explore the use of a co-convergence helper federate to help with co-simulation convergence. The convergence efficacy of several algorithms (both gradient-based and gradient-free) is tested against these use cases. Finally, the sensitivity of these algorithms to several factors, such as system scaling and others, is tested and detailed in this paper. Our results show that for a subset of use cases, the co-convergence helper federate is able to improve co-simulation convergence significantly.

co-convergence↗
DOE OSTI2021

OptML

OptML is an open-source Python package that provides modeling and solution capabilities for optimization problems with embedded machine learning models. OptML is a collaborative open-source project that includes advanced algorithms from the academic community for efficient solution of these problems. Sandia contributions to this package include the development of interfaces between these algorithms and Pyomo. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-10861 O

Jalving, Jordan↗
DOE OSTI2026

The Hydropower Game: An Interactive Learning Tool for the Future Hydropower Workforce

This report documents a Seedling project supported by the U.S. Department of Energy (DOE) Water Power Technologies Office (WPTO), conducted by Argonne National Laboratory (ANL) and the National Laboratory of the Rockies (NLR). The Seedling and Sapling Program provides small grants over short duration to enable early-stage research at national laboratories. This funding mechanism is intended to cultivate innovative ideas and expand research road maps in hydropower and marine energy technologies. Under this Seedling award, the project team developed an educational outreach tool, or “serious game”, built in Python and powered by the Pygame library, aimed at teaching fundamental hydropower concepts through an engaging, interactive learning experience. The game features multiple lessons covering several hydropower topics while allowing for expansion and customization in the instance of future funding availability: • Hydropower Plant Types: Players explore and compare the mechanics and applications of run-of-river, dam hydropower, and pumped-storage hydropower. • Flow Dynamics and Power Generation: Interactive tasks demonstrate how release rate and hydraulic head combine to determine power output. • Grid Operations and Load Following: Simulations illustrate how hydropower facilities respond to fluctuating electricity demand to balance the grid. • Market Integration: Levels scaffold understanding of how hydropower interfaces with the broader energy market, including operational and economic considerations. The tool was showcased at several science, technology, engineering, and mathematics (STEM) outreach events, where it was demoed to students, educators, and the general public. These events provided valuable opportunities to collect feedback on the gameplay, storyline, and educational objectives from a wide audience. The game was presented at STEMapalooza, Introduce a Girl to Engineering Day, STEMCON, and Clean Currents 2025. Insights gathered during these demonstrations informed refinements to the game’s user experience and strengthened its effectiveness as an educational tool for teaching hydropower concepts. This report outlines the game’s design philosophy, educational objectives, technical implementation, user experience insights, and potential for broader deployment within educational and workforce development contexts. It emphasizes how gamified learning can demystify complex hydropower science and inspire interest in water-power technologies. The project’s success demonstrates the value of Seedling funding in fostering creative, lowcost educational tools that support DOE’s mission to advance energy literacy and innovation. The report concludes with recommendations for expanding the tool by adding new levels, integrating assessment metrics, and exploring commercialization or deployment pathways through future Sapling funding. The official webpage of the Hydropower Game, which includes a link to the educational tool, can be accessed at www.anl.gov/hydropower/hydropower-game.

13 HYDRO ENERGY↗
DOE OSTI2024

Low-cost Retrofit Kit for Integral Reciprocating Compressors (IRCs) to Reduce Emissions and Enhance Efficiency

Methane emissions from natural gas engines within the oil and gas industry pose a significant environmental challenge, contributing approximately 34.1 MMTCO2 eq to the total of 239 MMTCO2 eq of methane emissions in 2021, according to the EPA report. In response to this pressing issue, a collaborative effort involving the University of Oklahoma and key industry partners—WAGO Automation, Mid Continental Rental, Elipsa, and Perscient—has resulted in the development of a retrofit kit designed to reduce emissions from integral reciprocating compressors (IRCs), which are integrated compressors and engines. The retrofit kit developed comprises an Air Management System (AMS), Integrated Sensors, and a Cloud-Connected Control Unit with Graphical User Interface (GUI)/Human-Machine Interface (HMI). This solution enhances operational efficiency, reduces emissions, and expands the operational envelope of IRCs in the natural gas industry. The project successfully completed all tasks, including the installation of a full-size IRC at a designated site in Oklahoma, the development of an optimized AMS, integration of sensors, and implementation of a data acquisition system. Significant achievements include a notable reduction in CH 4 emissions, up to 84% at specific loads, and the successful deployment of the retrofit kit in diverse field conditions. The system's capabilities were enhanced through the creation of a feedback control algorithm for the AMS using a correlation matrix illustrating relationships between engine parameters, and the design of a predictive and preventive maintenance platform. The project concluded with the deployment of the entire retrofit kit to another location, confirming its effectiveness in reducing emissions and enhancing IRC performance. The comprehensive solution offers valuable benefits for IRCs, making them invaluable assets in the natural gas industry.

03 NATURAL GAS↗
DOE OSTI2023

Engineering a new-to-nature cascade for phosphate-dependent formate to formaldehyde conversion in vitro and in vivo

Formate can be envisioned at the core of a carbon-neutral bioeconomy, where it is produced from CO 2 by (electro-)chemical means and converted into value-added products by enzymatic cascades or engineered microbes. A key step in expanding synthetic formate assimilation is its thermodynamically challenging reduction to formaldehyde. Here, we develop a two-enzyme route in which formate is activated to formyl phosphate and subsequently reduced to formaldehyde. Exploiting the promiscuity of acetate kinase and N-acetyl-γ-glutamyl phosphate reductase, we demonstrate this phosphate (P i )-based route in vitro and in vivo. We further engineer a formyl phosphate reductase variant with improved formyl phosphate conversion in vivo by suppressing cross-talk with native metabolism and interface the P i route with a recently developed formaldehyde assimilation pathway to enable C2 compound formation from formate as the sole carbon source in Escherichia coli. The P i route therefore offers a potent tool in expanding the landscape of synthetic formate assimilation.

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

Selectively adjustable interface assembly

A system includes a first component, a second component, a locking pin, and an interface assembly that is configured to selectively adjust a stiffness of a coupling interface between the first component and the second component. The interface assembly includes at least one support coupler secured to the first component. The support coupler(s) includes a main body, a first arm extending from a first side of the main body, a second arm extending from a second side of the main body, and a flange extending from the main body. The flange includes a locking pin hole that is configured to selectively receive the locking pin. The locking pin is selectively moveable between a retracted position in which the locking pin is out of the locking pin hole, and a deployed position in which the locking pin extends into the locking pin hole and a portion of the first component and locks the interface assembly to the first component.

42 ENGINEERING↗
DOE OSTI2026

Water Vapor Resistant SiC/SiC Composite for Hydrogen-Based Turbines (Final Scientific Technical Report)

New material innovations are needed for the extreme environments of next generation, hydrogen-fueled turbine engines. Ceramic matrix composites (CMCs) offer high-temperature capability but are susceptible to degradation in high-temperature water vapor. Pratt & Whitney’s (P&W) baseline silicon carbide (SiC)/SiC CMC was initially applied to design a component in a hydrogen-fueled engine, verifying the existence of a design space and extracting boundary conditions to inform testing parameters. Several material innovations, including two fibers, interface coatings (IFC), and self-healing matrices (SHM), were investigated to improve high-temperature performance in water vapor. A boron-doped pyrocarbon (B-PyC) IFC and a SHM matrix with layers of zirconium nitride (ZrN) or zirconium diboride (ZrB 2 ) were developed to fabricate minicomposites with either standard Hi-Nicalon™ Type S (HNS) fibers or new Tyranno® SA4 fibers (SA4). The B-PyC IFC is functional but lacks in providing improved durability. A matrix consisting of thick layers of SiC and thin layers of ZrB 2 shows promise as a SHM that can effectively seal matrix cracks in this extreme environment. Minicomposites with HNS fibers generally outperform those with SA4 fibers.

08 HYDROGEN↗
DOE OSTI2020

A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature

The graphite-diamond transition, under high-pressure and high-temperature conditions, has been a central subject in physical science. However, its atomistic mechanism remains under debate. Employing large-scale molecular dynamics (MD) simulations, we report a mechanism whereby the diamond nuclei in the graphite matrix propagate in two preferred directions, among which the graphite [120] is about 2.5 times faster than [001]. Consequently, cubic diamond (CD) is the kinetically favorable product, while only a few hexagonal diamonds (HDs) can exist as the twins of CDs. The coherent interface of t-(100)gr//(11-1)cd + [010]gr//[1-10]cd observed in MD simulation was confirmed by our high-resolution transmission electron microscopy experiment. This proposed mechanism not only clarifies the role of HD in graphite-diamond transition but also yields atomistic insight into strengthening synthetic diamond via microstructure engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Attempting to Develop the World’s Most Cost-Effective Metal 3D Printing Technology Through Industrial Adoption of a High-Temperature Electro-Magnetic Nozzle for 3D Printing and Computer Numerical Control Integration

This project aimed to make a practical system capable of sustained metal deposition in air engineered with industrial integration and controls. The Al-Ce wire feedstock was tailored with appropriate deposition and solidification properties for direct reactive interface printing (DRIP), and the goal was to integrate onto a Hybrid Manufacturing Technologies system for producing test parts without a controlled environment.

36 MATERIALS SCIENCE↗