Search NASA⌕ Search

SEARCH · Search NASA

Results for “Heterogeneous interface”

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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mapping strain and structural heterogeneities around bubbles in amorphous ionically conductive Bi 2 O 3

While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission electron microscopy to investigate the strain and structural modifications around gas bubbles in amorphous Bi 2 O 3 induced by argon irradiation. We present a method for determining strain fields surrounding bubbles that can be used to measure the internal pressure of the gas. Compressive strain is observed around the cavities, with higher-order crystalline symmetries emerging near the cavity interfaces, suggesting paracrystalline ordering as a result of bubble coarsening. This ordering, along with a compressive strain gradient, indicates that gas bubbles induce significant localized changes in atomic packing. By analyzing strain fields with maximum compressive strains of 3%, we estimate a lower bound on the internal pressure of the bubbles at 2.5 GPa. These findings provide insight into the complex structural behavior of amorphous materials under stress, particularly in systems with gas inclusions, and offer new methods for probing the local atomic structure in disordered materials. Although considering structural heterogeneity in amorphous systems is non-trivial, these features have crucial impacts on material functionalities, such as mechanical strength, ionic conductivity, and electronic mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analytical model for drag reduction on liquid-infused structured non-wetting surfaces

Liquid-infused structured non-wetting surfaces provide alternating no-slip and partial slip boundary conditions to the fluid flow, resulting in reduced friction at the interface. In this paper, an analytical model is developed for the evaluation of effective slip and, in turn, friction factor and drag reduction on liquid-infused structured non-wetting surfaces. By considering the entire range of anisotropy and heterogeneity of the surface structures as well as the full range of partial slip offered by the infusion liquid, the present model eliminates empirical fitting or correlations that are inherent in previous studies. Based on the effective slip length, drag reduction and skin friction coefficient values for Newtonian flow between two infinite parallel plates and flow in round tubes are presented. Extension of Moody charts for non-wetting surfaces and design maps of surface meso/micro/nano texturing for achieving desired drag reduction are presented for a broad range of engineering applications. The paper further presents independent validation of the model across experimental and computational data from the literature and brings together several previous studies in a unified manner.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Multiple Lines of Evidence Approach for Conceptual Site Models in Performance Assessments - 19070

Demonstration of the long-term performance of remediated radioactive waste sites relies on models that evaluate vadose zone and groundwater flow and contaminant transport for thousands of years. Model qualification, verification, and comparisons with data are essential elements to demonstrating the accuracy of long-term performance assessments (PAs). However, comparisons with data are generally limited due to incomplete characterization data and long-time scales. Since PAs support decision making to assure long-term protection of both human health and the environment, a conceptual site model (CSM) is needed to explain the hydrodynamic behavior and account for subsurface heterogeneities in sufficient detail to support confident decisions. In the case of the Waste Management Area (WMA) C PA, where the focus of the effort is on characterizing flow and transport through a thick vadose zone, site-specific data are sparse and larger-scale geologic descriptions are adopted with the risk of losing small scale features that may affect contaminant transport. Features such as horizontal bedding and sloping interfaces between contrasting material types, as well as vertically oriented features such as clastic dikes, may be difficult to delineate from sparse characterization data, but may affect the extent to which contaminants are transported. The PA conducted to identify long-term impacts associated with the closure of the single-shell tank (SST) farm at WMA C adopted an equivalent homogenous medium approach to represent the major stratigraphic units at the site. This approach explicitly represents major stratigraphic units but assigns hydraulic properties that implicitly account for the presence of small-scale heterogeneities and their impact on flow and contaminant transport to the groundwater. The objective of this study is to evaluate the available site-specific and analogue data that can be used to characterize heterogeneity and to assess its impact on fate and transport of contaminants that may lead to different conclusions when compared to the results of the equivalent homogeneous media approach. To this end, a multiple lines of evidence approach was used to construct alternative CSMs based on an evaluation of several types of data. These data include 1) general characteristics and features of the major stratigraphic units from historical descriptions; 2) borehole geologic logs; 3) particle size distribution measurements; 4) moisture content measurements; 5) spectral gamma data; and 6) concentrations of key constituents (i.e., Tc-99) in both the vadose zone and groundwater impacted by past releases. Based on an analysis of the available data, lines of evidence are evaluated for consistency and integrated in a consistent manner into scientifically defensible CSMs. Numerical models are then used to evaluate the impact that the explicit representation of heterogeneities has on contaminant transport. Together, the field data and the numerical modeling results indicate that heterogeneity caused by the small-scale features do not have a significant (i.e. greater than a factor of 2) impact on transport below WMA C relative to peak concentrations and arrival times for potential releases from waste tanks. The results of this study underscore the value of using multiple lines of evidence based on the quantity and quality of available data in developing alternative CSMs and evaluating their relative impact on key transport metrics such as arrival times and peak concentration. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Correlation between the temperature evolution of the interfacial region and the growing dynamic cooperativity length scale

Here, we study experimentally the temperature evolution of the thickness of the interfacial layer, L int (T), between bulk matrices and the surface of nanoparticles in nanocomposites through broadband dielectric spectroscopy. Analyses revealed a power-law dependence between the logarithm of structural relaxation time in the interfacial layer, τ int (T), and the L int (T): ln τ i n t ( T ) / τ 0 ∝ L i n t β ( T ) / T , with τ 0 ~ 10 –12 s, and β index ~0.67 at high temperatures and ~1.7 at temperatures close to the glass transition temperature. In addition, our analysis revealed that the L int (T) is comparable to the length scale of dynamic heterogeneity estimated from previous nonlinear dielectric measurements and the four-point NMR [ξ NMR (T)], with L int (T) ~ ξ NMR (T). These observations may suggest a direct correlation between the L int (T) and the size of the cooperatively rearranging regions and have strong implications for understanding the dynamic heterogeneity and cooperativity in supercool liquids and their role in interfacial dynamics.

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

Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries

Electrochemical interfaces are critical to the performance and durability of lithium-ion batteries (LIBs). The solid electrode-electrolyte interphase (SEI and CEI) structures that form during cycling can passivate reactive surfaces, ensuring safe operation, but also may contribute to performance degradation. Understanding the microscopic factors influencing interphase formation, growth, and evolution is essential for balanced battery design. While significant research has focused on the anode-electrolyte interphase (SEI), the cathode-electrolyte interphase (CEI) remains less explored, despite its importance in high-voltage and advanced battery technologies. Challenges in conducting in-situ or operando experiments arise from the occluded nature of these interfaces and the long timescales involved, often leading to biased interpretations. A validated multi-scale, multi-physics modeling approach, integrated with advanced characterization techniques, can effectively elucidate the intrinsic stability of electrolyte and cathode surfaces, the impact of chemical heterogeneity, and the role of microstructural features on CEI performance. In conclusion, this article reviews current modeling and simulation strategies for studying CEI in advanced LIBs and highlights opportunities for future methodological advancements and experimental integration.

Cathode-electrolyte interphase↗
DOE OSTI2026

Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis

Reaction-induced transformations in heterogenous catalysis represent diverse phenomena that challenge traditional views of static catalyst surfaces. From surface adsorbate dynamics, atomic rearrangements, to composition and phase transitions, these processes reveal the profound differences between idealized model systems under ultrahigh vacuum and the complex, evolving interfaces that govern real catalytic behaviors under reaction conditions. Here, this perspective reviews recent theoretical efforts to provide atomic-level mechanistic insights into significant reaction-induced transformations and their impact on catalytic activity and selectivity. It underscores the need for an integrated framework that combines predictive simulations with operando characterization to uncover active sites and mechanisms under realistic operating conditions. Achieving this requires accelerating existing simulations to fully capture diverse reaction-induced surface dynamics, enabling scalable and accurate modeling of catalysts as condition-dependent, dynamically evolving systems. Such approaches are critical to bridge the gap between theory and practice, offering a pathway to more impactful and predictive catalyst design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Molecular evidence of toxic effect on the biofilm and its matrix

The biofilm and its extracellular polymeric substance (EPS) are known to respond to toxic chemicals. Shewanella oneidensis MR-1 wild-type (WT) and a hyper-adhesive mutant CP2-1-S1 (CP) are used as model organisms and Cr(VI) is selected as a toxic chemical in this study. We investigate the following the science questions: 1) what are the chemical differences revealed in molecular mapping between WT and CP; and 2) how WT and CP biofilms respond to a toxic chemical. The System for Analysis at the Liquid Vacuum Interface (SALVI) is employed for in situ chemical imaging of live biofilms using time-of-flight secondary ion mass spectrometry (ToF-SIMS). The SIMS spectra and principal component analysis (PCA) are used to study the biofilm spatial and chemical heterogeneity. In situ measurement of biofilm metabolic responses to toxic chemicals has been given for the first time. The method presented here is expected to be viable to study responses to other chemicals including antimicrobials in the context of antimicrobial resistance to biofilms with diverse applications.

biofilm, Shewanella oneidensis, CP2-1-S1, SALVI, T↗
DOE OSTI2021

Multiphysics and Multiscale Modeling of Coupled Transport of Chloride Ions in Concrete

Chloride ions (Cl−)-induced corrosion is one of the main degradation mechanisms in reinforced concrete (RC) structures. In most situations, the degradation initiates with the transport of Cl− from the surface of the concrete towards the reinforcing steel. The accumulation of Cl− at the steel-concrete interface could initiate reinforcement corrosion once a threshold Cl− concentration is achieved. An accurate numerical model of the Cl− transport in concrete is required to predict the corrosion initiation in RC structures. However, existing numerical models lack a representation of the heterogenous concrete microstructure resulting from the varying environmental conditions and the indirect effect of time dependent temperature and relative humidity (RH) on the water adsorption and Cl− binding isotherms. In this study, a numerical model is developed to study the coupled transport of Cl− with heat, RH and oxygen (O2) into the concrete. The modeling of the concrete microstructure is performed using the Virtual Cement and Concrete Testing Laboratory (VCCTL) code developed by the U.S. National Institute of Standards and Technology (NIST). The concept of equivalent maturation time is utilized to eliminate the limitation of simulating concrete microstructure using VCCTL in specific environmental conditions such as adiabatic. Thus, a time-dependent concrete microstructure, which depends on the hydration reactions coupled with the temperature and RH of the environment, is achieved to study the Cl− transport. Additionally, Cl− binding isotherms, which are a function of the pH of the concrete pore solution, Cl− concentration, and weight fraction of mono-sulfate aluminate (AFm) and calcium-silicate-hydrate (C-S-H), obtained from an experimental study by the same authors are utilized to account for the Cl− binding of cement hydration products. The temperature dependent RH diffusion was considered to account for the transport of Cl− with moisture transport. The temperature and RH diffusion in the concrete domain, composite theory, and Cl− binding and water adsorption isotherms are used in combination, to estimate the ensuing Cl− diffusion field within the concrete. The coupled transport process of heat, RH, Cl−, and O2 is implemented in the Multiphysics Object-Oriented Simulation Environment (MOOSE) developed by the U.S. Idaho National Laboratory (INL). The model was verified and validated using data from multiple experimental studies with different concrete mixture proportions, curing durations, and environmental conditions. Additionally, a sensitivity analysis was performed to identify that the water-to-cement (w/c) ratio, the exposure duration, the boundary conditions: temperature, RH, surface Cl− concentration, Cl− diffusion coefficient in the capillary water, and the critical RH are the important parameters that govern the Cl− transport in RC structures. In a case study, the capabilities of the developed numerical model are demonstrated by studying the complex 2D diffusion of Cl− in a RC beam located in two different climatic regions: warm and humid weather in Galveston, Texas, and cold and dry weather in North Minnesota, Minnesota, subjected to time varying temperature, RH, and surface Cl− concentrations.

composite theory↗
DOE OSTI2024

Adsorption, Orientation, and Speciation of Amino Acids at Air–Aqueous Interfaces for the Direct Air Capture of CO 2

Amino acids make up a promising family of molecules capable of direct air capture (DAC) of CO 2 from the atmosphere. Under alkaline conditions, CO 2 reacts with the anionic form of an amino acid to produce carbamates and deactivated zwitterionic amino acids. The presence of the various species of amino acids and reactive intermediates can have a significant effect on DAC chemistry, the role of which is poorly understood. In this study, all-atom molecular dynamics (MD) based computational simulations and vibrational sum frequency generation (vSFG) spectroscopy studies were conducted to understand the role of competitive interactions at the air–aqueous interface in the context of DAC. We find that the presence of potassium bicarbonate ions, in combination with the anionic and zwitterionic forms of amino acids, induces concentration and charge gradients at the interface, generating a layered molecular arrangement that changes under pre- and post-DAC conditions. In parallel, an enhancement in the surface activity of both anionic and zwitterionic forms of amino acids is observed, which is attributed to enhanced interfacial stability and favorable intermolecular interactions between the adsorbed amino acids in their anionic and zwitterionic forms. The collective influence of these competitive interactions, along with the resulting interfacial heterogeneity, may in turn affect subsequent capture reactions and associated rates. Finally, these effects underscore the need to consider dynamic changes in interfacial chemical makeup to enhance DAC efficiency and to develop successful negative emission and storage technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Metastable Vapor in a Janus Nanoconfinement

We study the competition between liquid and vapor states of water confined between diametrically different surfaces, one hydrophilic and the other strongly hydrophobic (Janus interface). Using atomistic simulations and a generalization of the capillarity approximation, we demonstrate that vapor bubbles can persist in the confinement in long-lived metastable states. In contrast to the well-known metastability of confined liquid with respect to capillary evaporation, a strongly metastable vapor phase has so far not been anticipated, as infiltration does not involve the formation of new liquid–vapor interfaces. In the case of a Janus interface, however, we show that the interfacial free energy passes through a pronounced maximum during infiltration. This counterintuitive phenomenon provides a new mechanism for water-mediated attraction (capillary force) between polar and nonpolar surfaces in biophysical systems and in dispersions of heterogeneous nanoparticles.

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

Electro-chemo-mechanical evolution of sulfide solid electrolyte/Li metal interfaces: operando analysis and ALD interlayer effects

Sulfide solid electrolytes (SE) show promise for high-performance solid-state batteries because of their high ionic conductivity and ease of processing. However, sulfide electrolytes have suffered from chemical and electrochemical instability against Li metal anodes. In this paper, we use a suite of in situ/operando microscopy and spectroscopy techniques to demonstrate that Al 2 O 3 interlayers deposited using atomic layer deposition (ALD) delay degradation at the Li/LGPS interface by modifying the solid electrolyte interphase (SEI) chemistry and morphology. Optical and scanning electron microscopy are used to rationalize the electrochemical response of the system, which is attributed to a delayed onset of mechanical degradation at the interface when ALD interlayers are used. Operando X-ray photoelectron spectroscopy demonstrates that the dynamic evolution of SEI chemistry is impacted by the presence of the ALD interlayer. In situ Auger spectroscopy and operando optical microscopy provide visual evidence of spatial heterogeneity of Li plating, which is attributed to the chemo-mechanical degradation of the ALD interphase. The implications of these observations provide valuable insights toward the development of robust interlayers for solid-state batteries.

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

ComPort: Rigorous Testing Methods to Safeguard Software Porting (Final Technical Report)

This is a technical report from the lead institution – University of Utah, Kahlert School of Computing – funded under the Department of Energy, Office of Science, Office of Advanced Scientific Computing Research under award number DE-SC0022252. We summarize our work done over the three years of funding received. The relevant papers and software have already been uploaded at the DOE site.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The Hydration of β- and α' H -Dicalcium Silicates: An X-ray Spectromicroscopic Study

Dicalcium silicate (C 2 S) is an important clinker mineral in Portland and belite-calcium sulfoaluminate cement. However, there is still a lack of information on the local degree of silicate polymerization and calcium coordination in C 2 S hydration products. Here we aimed to fill this gap by characterizing the hydration of two C 2 S polymorphs, the β- and α' H - types, using scanning transmission X-ray microscopy coupled with ptychographic imaging. The results showed that the coordination of the Ca species in β- and ' H -C 2 S had a distorted, cubic-like symmetry, whereas the Ca coordination of calcium silicate hydrate (C-S-H), the main hydration product, was structurally similar to that of tobermorite. The outer hydration product (Op) of both polymorphs exhibited an increasing degree of silicate polymerization over time. The inner hydration product (Ip) of β-C 2 S polymerized slower than Op; however, the degree of silicate polymerization of both Ip and Op in the α' H -C 2 S hydration system was comparable. The polymerization degree of Op was relatively heterogeneous, whereas, in α' H -C 2 S, the polymerization degree was more homogeneous. Ptychographic imaging shows that the Op of α' H -C 2 S exhibits coarser fibrils than the Op of β-C 2 S, and a clear Op–Ip interface of hydrated β-C 2 S is observed.

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

Multigroup Cross-Section Generation with the OpenMC Monte Carlo Particle Transport Code

High-fidelity deterministic transport codes require highly accurate multigroup cross sections (MGXS). Monte Carlo is increasingly cited as a reactor-agnostic approach to MGXS generation since it is unconstrained by the engineering-based approximations that limit the applicability of deterministic MGXS generation tools. This paper introduces a new framework that uses the OpenMC Monte Carlo code to generate MGXS for use in multigroup transport codes. The openmc.mgxs module is built atop OpenMC's Python application programming interface to process tally data output by the OpenMC executable. This paper validates the module to generate MGXS that enable the multigroup OpenMOC transport code to compute eigenvalues to within 50 pcm and fission rates to within 1% of reference solutions for two heterogeneous pressurized water reactor benchmarks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Exascale workflow applications and middleware: An ExaWorks retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. Here, we present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Automated Analysis, Reporting, and Archiving for Robotic Nondestructive Assay of Holdup Deposits - 19508

To decommission deactivated gaseous diffusion enrichment facilities, miles of contaminated pipe must be measured. The current method requires thousands of manual measurements, repeated manual data transcription, and months of manual analysis. The Pipe Crawling Activity Measurement System (PCAMS), developed by Carnegie Mellon University and in commissioning for use at the DOE Portsmouth Gaseous Diffusion Enrichment Facility, uses a robot to measure Uranium-235 from inside pipes and automatically log the data. Radiation measurements, as well as imagery, geometric modeling, and precise measurement positioning data are digitally transferred to the PCAMS server. On the server, data can be automatically processed in minutes and summarized for analyst review. Measurement reports are auto-generated with the push of a button. A database specially-configured to hold heterogeneous data such as spectra, images, and robot trajectories serves as archive. This paper outlines the features and design of the PCAMS Post-Processing Software, currently in commissioning for use at the Portsmouth Gaseous Diffusion Enrichment Facility. The analysis process, the analyst interface to the system, and the content of auto-generated reports are each described. Example pipe-interior geometric surface models, illustration of how key report features apply in operational runs, and user feedback are discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗