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DOE OSTI2025

Directing the adsorption and assembly of laponite nano-discs at oil–water interfaces

Achieving tunable controls on the adsorption and self-assembly of nanoscale building blocks at immiscible fluid interfaces is essential for synthesizing advanced materials, stabilizing emulsions, and the sustainable storage and recovery of fluids. Although extensive efforts have been directed toward resolving the assembly of spherical nanoparticles at water–hydrocarbon interfaces, 2D nanoparticles have received far less attention. In this study, we developed novel controls to direct the adsorption and assembly of 2D laponite nano-discs (diameter = ∼30 nm and thickness = ∼1 nm) at water–heptane interfaces using traces of sodium dodecyl sulfate (SDS) surfactant, demonstrated by advanced in situ small-angle X-ray scattering, atomic force microscopy, spinning drop tensiometer measurements and molecular dynamics simulations. The results show that SDS surfactant displaces the adsorbed laponite nano-discs from the interface toward the aqueous phase. The extent of this displacement increases with SDS concentration such that high SDS concentrations convert laponite-rich interfaces to SDS-rich interfaces free of laponite nano-discs. This transformation is associated with significant alterations in the rheological and nanomechanical properties of the host interface. In this context, reduction in interfacial tension and interfacial stiffness and an increase in the interfacial deformation is observed on increasing the SDS concentration from 0 to 0.1 wt%. The displacement of laponite nano-discs from the interface is driven by strong electrostatic interactions between the hydrophilic SDS group and interfacial water molecules. These studies unlock new insights into the adsorption and assembly of 2D nanoscale particles at water–hydrocarbons interfaces that are relevant for various applications related to energy and environmental science and engineering.

interfacial tension↗

DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.5)

This document specifies an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is primarily responsible for implementing coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, teams and collective subroutines. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF subroutines. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Overall contact conductance of a prototype Parallel Fin Thermal Interface

The Parallel Fin Thermal Interface has been developed and tested as an orbital replaceable interface. The interface consists of two identical plates with pairs of opposing parallel straight fins. Each pair of fins is sandwiched between two insert plates pressed against the fins with enough force for good heat transfer through the interface. Two prototype parallel fin interfaces were built (Model 140 and 380) with different fin and insert plate dimensions. Samples of the interfacing surfaces were found to have roughness values ranging from 22 to 35 microinches. Overall interface conductance (Hc) values of 46.7 to 74.2 Btu/hr sq ft-F were obtained for the 140 model in vacuum with an interface pressure from 18.8 to 37.5 psi, respectively. The Model 380 exhibited Hc values from 31.2 to 46.8 Btu/hr sq ft-F in vacuum, with respective interface pressures of 14.2 and 22.0 psi. Several correlations were found to agree with test data to within 20 percent.

Stobb, C. A.↗

NASA NTRS1992

An interface tracking method applied to morphological evolution during phase change

The focus of this work is the numerical simulation of interface motion during solidification of pure materials. First, the applicability of the oft-used quasi-stationary approximation for interface motion is assessed. It is seen that such an approximation results in poor accuracy for nontrivial Stefan numbers. Solution of the full set of equations including grid movement terms yields close agreement with analytical results. Next, a generic interface tracking procedure is designed, which overcomes restrictions of single-valuedness of the interface imposed by commonly used mapping methods. This method incorporates with ease interface phenomena involving curvature, which assume importance at the smaller scales of a deformed interface. The method is then applied to study the development of a morphologically unstable phase interface. The issue of appropriate scaling has been addressed. The Gibbs-Thomson effect for curved interfaces has been included. The evolution of the interface, with the competing mechanisms of undercooling and surface tension is found to culminate in tip-splitting, cusp formation and persistent cellular development.

Shyy, W.↗

NASA NTRS1995

Growth rates and interface shapes in germanium and lead tin telluride observed in-situ, real-time in vertical Bridgman furnaces

Using the advanced technology developed to visualize the melt-solid interface in low Prandtl number materials, crystal growth rates and interface shapes have been measured in germanium and lead tin telluride semiconductors grown in vertical Bridgman furnaces. The experimental importance of using in-situ, real time observations to determine interface shapes, to measure crystal growth rates, and to improve furnace and ampoule designs is demonstrated. The interface shapes observed in-situ, in real-time were verified by quenching and mechanically induced interface demarcation, and they were also confirmed using machined models to ascertain the absence of geometric distortions. Interface shapes depended upon the interface position in the furnace insulation zone, varied with the nature of the crystal being grown, and were dependent on the extent of transition zones at the ends of the ampoule. Actual growth rates varied significantly from the constant translation rate in response to the thermophysical properties of the crystal and its melt and the thermal conditions existing in the furnace at the interface. In the elemental semiconductor germanium the observed rates of crystal growth exceeded the imposed translation rate, but in the compound semiconductor lead tin telluride the observed rates of growth were less than the translation rate. Finally, the extent of ampoule thermal loading influenced the interface positions, the shapes, and the growth rates.

Barber, P. G.↗

NASA NTRS2011

Digital Interface Board to Control Phase and Amplitude of Four Channels

An increasing number of parts are designed with digital control interfaces, including phase shifters and variable attenuators. When designing an antenna array in which each antenna has independent amplitude and phase control, the number of digital control lines that must be set simultaneously can grow very large. Use of a parallel interface would require separate line drivers, more parts, and thus additional failure points. A convenient form of control where single-phase shifters or attenuators could be set or the whole set could be programmed with an update rate of 100 Hz is needed to solve this problem. A digital interface board with a field-programmable gate array (FPGA) can simultaneously control an essentially arbitrary number of digital control lines with a serial command interface requiring only three wires. A small set of short, high-level commands provides a simple programming interface for an external controller. Parity bits are used to validate the control commands. Output timing is controlled within the FPGA to allow for rapid update rates of the phase shifters and attenuators. This technology has been used to set and monitor eight 5-bit control signals via a serial UART (universal asynchronous receiver/transmitter) interface. The digital interface board controls the phase and amplitude of the signals for each element in the array. A host computer running Agilent VEE sends commands via serial UART connection to a Xilinx VirtexII FPGA. The commands are decoded, and either outputs are set or telemetry data is sent back to the host computer describing the status and the current phase and amplitude settings. This technology is an integral part of a closed-loop system in which the angle of arrival of an X-band uplink signal is detected and the appropriate phase shifts are applied to the Ka-band downlink signal to electronically steer the array back in the direction of the uplink signal. It will also be used in the non-beam-steering case to compensate for phase shift variations through power amplifiers. The digital interface board can be used to set four 5-bit phase shifters and four 5-bit attenuators and monitor their current settings. Additionally, it is useful outside of the closed-loop system for beamsteering alone. When the VEE program is started, it prompts the user to initialize variables (to zero) or skip initialization. After that, the program enters into a continuous loop waiting for the telemetry period to elapse or a button to be pushed. A telemetry request is sent when the telemetry period is elapsed (every five seconds). Pushing one of the set or reset buttons will send the appropriate command. When a command is sent, the interface status is returned, and the user will be notified by a pop-up window if any error has occurred. The program runs until the End Program button is depressed.

Smith, Amy E.↗

NASA NTRS2012

mREST Interface Specification

mREST is an implementation of the REST architecture specific to the management and sharing of data in a system of logical elements. The purpose of this document is to clearly define the mREST interface protocol. The interface protocol covers all of the interaction between mREST clients and mREST servers. System-level requirements are not specifically addressed. In an mREST system, there are typically some backend interfaces between a Logical System Element (LSE) and the associated hardware/software system. For example, a network camera LSE would have a backend interface to the camera itself. These interfaces are specific to each type of LSE and are not covered in this document. There are also frontend interfaces that may exist in certain mREST manager applications. For example, an electronic procedure execution application may have a specialized interface for configuring the procedures. This interface would be application specific and outside of this document scope. mREST is intended to be a generic protocol which can be used in a wide variety of applications. A few scenarios are discussed to provide additional clarity but, in general, application-specific implementations of mREST are not specifically addressed. In short, this document is intended to provide all of the information necessary for an application developer to create mREST interface agents. This includes both mREST clients (mREST manager applications) and mREST servers (logical system elements, or LSEs).

McCartney, Patrick↗

NASA NTRSDate not supplied

Surface Systems and Interface Standardization

Space exploration on planetary surfaces will require the use of various surface systems which will likely need to interface with one another. These systems must communicate and share data, as well as distribute power and transfer fluids for sustainable surface operations. Such systems can range from landers, surface habitats, mobility systems, cargo, and In-Situ Resource Utilizations (ISRUs). Previous and current programs have developed space interoperability standards that help aid in reducing potential risks of interface integration. One example of this is the International Deep Space Interoperability Standards (IDSIS) which focuses on deep space exploration. A goal of the Artemis program is to develop a sustained human presence on the lunar surface that would be a training ground for future Mars exploration. Therefore, it will be beneficial to identify interface standards between the surface assets which will help mitigate risk and reduce complexity in the harsh environments of space exploration. A key contribution to sustainability is commonality between hardware and software interfaces. Generic interfaces for data, power, and fluids will reduce risk, promote interoperability, and define standard interfaces across surface exploration projects and programs. Standardized interfaces would be advantageous for improving efficiency and reducing overall complexity, which are critical considerations for future space exploration. Furthermore, it will provide cost reductions to the Artemis programs over their life cycle (in Operations & Maintenance (O&M) and Logistics). Unique proprietary interfaces if considered or allowed would not only increase complexity but also add cost to the programs. Of course, understanding what will work and not work effectively in these unique environments such as the lunar surface is important. These unique environments require much needed intelligent design, prototyping, comprehensive testing, and field experience, utilizing consensus on common interface solutions.

Jaime Gomez↗

NASA NTRS2022

Space Induced Discharge Model to Be Used on Interface Circuit Vulnerability Assessment

Charging can occur in space due to plasma and high energy particles. Charging is especially severe in certain earth orbits such as geostationary orbit, medium earth orbit and highly inclined orbit. A spacecraft that travels to other planets such as Jupiter also encounters high level of charging due to Jupiter’s radiation belt. The major concern for spacecraft operation due to charging is the survival of sensitive electrical circuits. Dielectrics and floating metal can charge up and discharge onto interface circuits. The electrical circuits need to be evaluated for survival from the electrostatic-discharge (ESD) threat. Both ESD induced upset and damage need to be assessed. The interface circuits are often located inside a shielded unit in the spacecraft structure or a shielded vault with sufficient radiation shielding to avoid surface and internal charging. The materials external to the highly shielded area can charge up and discharge onto wires that can directly dissipate the ESD onto the interface circuits. Figure 1 shows a possible discharge mechanism onto the interfacing circuits. If the wire has an external shield or a coaxial line, some or most of the discharge can flow on the shield to chassis ground. There is always coupling from external discharge. If the wire has no shield, the discharge flows onto the interface circuit. Fig. 1 Possible discharge paths onto the interface circuits. The purpose of this article is to address how to model the ESD threat to be used as the discharge source onto the interface circuit based on the electron beam test data. Different models are needed for different impedances associated with the interface circuits. Once those models are derived, one needs to analyze the interface circuit with the corresponding model using an electrical simulation tool. Then, the circuit’s front-end components can be assessed for damage and upset. Upset is highly dependent on the circuit operation and system requirements, and thus it is not addressed any further. Damage of electrical parts is often rated under Human-Body-Model (HBM) ESD. One can utilize this industry-wide available information to assess the damage vulnerability due to space discharges. However, the HBM waveform does not always match the discharge waveform. To estimate the damage vulnerability of the circuit and set margin, one needs to compare the equivalent energy delivered to the victim between a HBM discharge and the results from an ESD source model based on actual discharges. This paper presents such a comparison for a few select cases.

Xie, Julie↗

NASA NTRS2024

Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi

Formation and migration of austenite-martensite interfaces plays the key role in reversible martensitic transformations of shape memory alloys (SMAs). How these interfaces interact with the SMA microstructure is a primary determining factor in important functional properties such as hysteresis and transformation span. As such, successful microstructural engineering of SMAs requires in-depth knowledge of interface behavior. The rapid nature of martensitic transformations makes experimental observations of moving austenite-martensite interfaces challenging. Molecular dynamics (MD) simulation is a unique tool which can probe the atomic-scale details of austenite-martensite interfaces as they migrate through different microstructures. However, in focusing on the entire transformation process, including the nucleation of new phases, MD studies are usually performed so far from equilibrium that their relevance to experiment is questionable. Here, we demonstrate new MD techniques to generate energetically preferred austenite-martensite interfaces in NiTi under near-equilibrium conditions. The interfaces are semi-coherent, exhibiting a series of structural disconnections, and they can migrate rapidly through single crystals under only small thermodynamic driving forces. In contrast, when interfaces migrate in polycrystals, their motion is impeded by thermoelastic effects as well as changes in orientation relationships at grain boundaries. Microstructures which accumulate large amounts of elastic energy tend to release some fraction through irreversible, hysteresis-inducing mechanisms. We demonstrate that engineering microstructures with less constraints is a viable strategy to produce SMAs with reduced hysteresis and transformation span. Similar thermoelastic and hysteresis-inducing mechanisms also arise when austenite-martensite interfaces encounter precipitates and can be controlled by tuning characteristics of the precipitate distribution.

Gabriel Plummer↗

NASA NTRSDate not supplied

Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi

The formation and migration of austenite-martensite interfaces plays the key role in reversible martensitic transformations of shape memory alloys (SMAs). How these interfaces interact with the SMA microstructure is a primary determining factor in important functional properties such as hysteresis and transformation span. As such, successful microstructural engineering of SMAs requires in-depth knowledge of interface behavior. The rapid nature of martensitic transformations makes experimental observations of moving austenite-martensite interfaces challenging. Molecular dynamics (MD) simulation is a unique tool which can probe the atomic-scale details of austenite-martensite interfaces as they migrate through different microstructures. However, in focusing on the entire transformation process, including the nucleation of new phases, MD studies are usually performed so far from equilibrium that their relevance to experiment is questionable. Here, we demonstrate new MD techniques to generate energetically preferred austenite-martensite interfaces in NiTi under near-equilibrium conditions. The interfaces are semi-coherent, exhibiting a series of structural disconnections, and they can migrate rapidly through single crystals under only small thermodynamic driving forces. In contrast, when interfaces migrate in polycrystals, their motion is impeded by thermoelastic effects as well as changes in orientation relationships at grain boundaries. Microstructures which accumulate large amounts of elastic energy tend to release some fraction through irreversible, hysteresis-inducing mechanisms. We demonstrate that engineering microstructures with less constraints is a viable strategy to produce SMAs with reduced hysteresis and transformation span. Similar thermoelastic and hysteresis-inducing mechanisms also arise when austenite-martensite interfaces encounter precipitates and can be controlled by tuning characteristics of the precipitate distribution.

Gabriel Plummer↗

NASA NTRSDate not supplied

Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi

Gabriel Plummer↗

DOE OSTI2025

Understanding LIB Battery Electrodes Through Classical Electrochemical Interface Theory

Classical models of the electrochemical interface can be applied to complex and dynamic electrodes to understand important mechanisms that are relevant to device-level phenomena like calendar aging or cycle life. Here, we show that negative alloy electrodes with wide electrochemical windows cannot be assumed to have static interfaces throughout all states of charge. Under high states of charge, the interface -including the solid electrolyte interphase - has characteristics that resemble a highly polarized electrode far from the point of zero charge. Under these conditions, the interface can be understood through the Helmholtz model. At lower states of charge, the interface capacitance decreases and the space charge layer length increases. This transformation resembles a metal electrode approaching the point of zero charge which is understood through the Gouy-Chapman-Stern-Grahame model of the electrochemical interface. This transformation happens at both silicon and carbon-coated silicon interfaces. From voltage-limited cycling experiments, in the limit of the diffuse double layer, the silicon electrode impedance rises significantly in the first few cycles. This rise is related to the continuous electrochemical reduction of electrolyte components from an interface that is not electronically screened from the electrolyte. In other words, an electrode interface for batteries should resemble a 'Helmholtz-like' structure.

anode↗

DOE OSTI2025

3D interface size effects on slip transfer in Ti/Nb nanolaminates

Two-phase nanolaminates are well-renowned for achieving extraordinarily high strengths but at the sacrifice of reduced toughness and strain to failure. Recently ”thick” interfaces, or so called 3D interfaces, in Cu/Nb nanolaminates were experimentally shown to improve both of these mechanical properties. Here, in this work, we study the effect of 3D interfaces in the hexagonal close packed (HCP)/body centered cubic (BCC) Ti/Nb nanolaminate system. Nanoindentation hardness testing suggests increased strength with the introduction of a 3D Ti–Nb interface and a positive size effect with increases in 3D interface thickness from 5 nm to 20 nm. To understand this effect from a single dislocation perspective, we present a phase-field dislocation dynamics (PFDD) model for multi-phase HCP/BCC systems. We employ the model to simulate stress-driven transfer of single dislocations across 3D Ti/Nb interfaces of various thicknesses. Our results show that the critical stress for slip transfer increases with the thickness of the interface. This positive size effect is stronger for transfer from basal or prismatic dislocations in the Ti layer to 110$\langle$111$\rangle$ dislocations in the Nb layer than the reverse. For this Ti/Nb system, a critical thickness of 2 nm is identified at which the asymmetry in slip transfer is minimized. This work showcases 3D interfaces as a beneficial microstructure modification to strengthen as well as reduce anisotropy in nanocrystalline materials containing HCP phases.

Dislocations↗

DOE OSTI2026

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗

DOE OSTI2025

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Probing degradation at solid-state battery interfaces using machine-learning interatomic potential

Solid-state batteries featuring fast ion-conducting solid electrolytes are promising next-generation energy storage technologies, yet challenges remain for practical deployment due to electro-chemo-mechanical instabilities at solid-solid interfaces. These interfaces, which include homogeneous/internal interfaces such as grain boundaries (GBs) and heterogeneous/external interfaces between solid-electrolyte and electrode materials, can impede Li-ion transport, deteriorate performance, and eventually lead to cell failure. Here, in this study, we leverage large-scale molecular simulations, enabled by validated machine-learning interatomic potentials, to directly probe the onset of interfacial degradation at the garnet Li 7 La 3 Zr 2 O 12 (LLZO) solid-electrolyte/LiCoO 2 (LCO) cathode interface. By surveying different interfacial geometries and compositions, it is found that Li-deficient interfaces can lead to severe interfacial disordering with cation mixing and Co interdiffusion from LCO into LLZO. By contrast, Li-sufficient interfaces are less disordered, although elemental segregation with local ordering is observed. As a consequence of Co interdiffusion, Co-rich regions are formed at the GBs of LLZO due to cation segregation and trapping effects. This behavior is independent of the GB tilting axis, degree of disorder at the GBs, and Co concentration, which implies Co clustering at GBs is a general phenomenon in polycrystalline LLZO and can dictate its overall transport and mechanical properties. Our findings elucidate the underlying fundamental mechanisms that give rise to experimentally observed physicochemical properties and provide guidelines for interface design that can mitigate interfacial degradation and improve cycling performance.

25 ENERGY STORAGE↗

DOE OSTI2026

Enhancing Sensitivity in Targeted Single-Cell Proteomics by Coupling a Dual Ion Funnel Interface with Triple Quadrupole Mass Spectrometer

Single-cell proteomics (SCP) has emerged as a powerful approach for understanding cellular heterogeneity and biological processes at unprecedented resolution. However, the extremely limited protein content of individual cells (femtogram to picogram levels) pushes current mass spectrometry instrumentation to its sensitivity limits, creating a critical analytical bottleneck. While selected reaction monitoring (SRM) using triple quadrupole (QqQ) instruments 1 offers advantages in sensitivity and reproducibility for targeted proteomics quantification, SRM still struggles with sensitivity for quantification of moderate- or low-abundance proteins from single-cell sample amounts. Here, we report the development and systematic evaluation of a dual ion funnel interface designed to address the sensitivity limitation by significantly enhancing ion transmission efficiency in commercial QqQ mass spectrometers. The dual ion funnel interface, composed of a curved S-funnel followed by a conventional ion funnel, improves ion transmission efficiency while reducing chemical noise through selective ion focusing. The performance of the dual ion funnel interface was systematically compared to standard interface on a TSQ Vantage platform across samples with different levels of complexity. The dual funnel interface demonstrated to provide up to 25-fold improvement in sensitivity across a wide range of protein concentrations in different biological matrices (low complex mouse macrophage and high complex human cells). Critically, enhanced sensitivity was accompanied by increased analytical reproducibility with lower coefficient of variations. Most importantly, the dual funnel interface enabled reliable quantification of low-abundance proteins that were barely detectable or not detected by the standard interface, extending analysis to single-cell equivalent amounts while maintaining excellent reproducibility. These results demonstrate that the dual funnel interface addresses the critical bottleneck in quantitative targeted proteomics, providing a technological foundation for ultrasensitive targeted SCP that requires both high sensitivity and robust quantitative performance.

Min, Sehong↗