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DOE OSTI2023

Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials

Supported metallic nanoparticles play a central role in catalysis. However, predictive modeling is particularly challenging due to the structural and dynamic complexity of the nanoparticle and its interface with the support, given that the sizes of interest are often well beyond those accessible via traditional ab initio methods. With recent advances in machine learning, it is now feasible to perform MD simulations with potentials retaining near-density-functional theory (DFT) accuracy, which can elucidate the growth and relaxation of supported metal nanoparticles, as well as reactions on those catalysts, at temperatures and time scales approaching those relevant to experiments. Furthermore, the surfaces of the support materials can also be modeled realistically through simulated annealing to include effects such as defects and amorphous structures. We study the adsorption of fluorine atoms on ceria and silica supported palladium nanoparticles using machine learning potential trained by DFT data using the DeePMD framework. We show defects on ceria and Pd/ceria interfaces are crucial for the initial adsorption of fluorine, while the interplay between Pd and ceria and the reverse oxygen migration from ceria to Pd control spillover of fluorine from Pd to ceria at later stages. In contrast, silica supports do not induce fluorine spillover from Pd particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Atomically Resolved Electrically Active Intragrain Interfaces in Perovskite Semiconductors

Deciphering the atomic and electronic structures of interfaces is key to developing state-of-the-art perovskite semiconductors. However, conventional characterization techniques have limited previous studies mainly to grain-boundary interfaces, whereas the intragrain-interface microstructures and their electronic properties have been much less revealed. Herein using scanning transmission electron microscopy, we resolved the atomic-scale structural information on three prototypical intragrain interfaces, unraveling intriguing features clearly different from those from previous observations based on standalone films or nanomaterial samples. These intragrain interfaces include composition boundaries formed by heterogeneous ion distribution, stacking faults resulted from wrongly stacked crystal planes, and symmetrical twinning boundaries. The atomic-scale imaging of these intragrain interfaces enables us to build unequivocal models for the ab initio calculation of electronic properties. Our results suggest that these structure interfaces are generally electronically benign, whereas their dynamic interaction with point defects can still evoke detrimental effects. This work paves the way toward a more complete fundamental understanding of the microscopic structure-property-performance relationship in metal halide perovskites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

Mechanisms of Interfacial Mixing in the Blown Powder Deposition of Inconel 625 to Copper Alloy for Liquid Rocket Engine Applications

There is an increasing need for functional materials to support high heat flux applications and optimize weight by using bimetallic additive manufacturing (AM). While one promising fabrication technology is the use of blown powder directed energy deposition (DED) AM, challenges remain with bi-metallic combinations. Prominent among these challenges is the need to understand mixing of materials at the bimetallic interface for forming stronger, more durable and reliable joints to extend the versatility of AM into critical applications. One application is the manufacturing of combustion chambers with copper-alloy liners and Superalloy structural jackets. In this application, material combinations are selected for effective heat dissipation, using copper, and retention of strength at high temperatures using Inconel 625. Currently, the dominant problem with this configuration is the highly variable strength of the interface and its correlation with deposition parameters. In this study, samples were fabricated at several vendors with Inconel 625 deposited onto wrought C-18150 (Cu-Cr-Zr) to form a bimetallic interface. Characterization of the interfaces were achieved through optical and electron microscopy, mechanical testing of mini tensile specimens, and electron dispersion spectroscopy to understand diffusion and bulk mixing behaviors at the joint. A theoretical framework was constructed in the context of solidification and mixing mechanisms to explain the resulting differences in the interface. This qualitative approach utilized a fluid dynamics perspective to sum the order of magnitudes of the various acting forces on the weld pool during deposition to predict convection trends based off known parameters. The predicted trends for each vendor are compared to obtain a better understanding of how mixing in the molten pool varied based on deposition parameters.

Additive Manufacturing↗

DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2004

Recent Developments in OVERGRID, OVERFLOW-2 and Chimera Grid Tools Scripts

OVERGRID and OVERFLOW-2 feature easy to use multiple-body dynamics. The new features of OVERGRID include a preliminary chemistry interface, standard atmosphere and mass properties calculators, a simple unsteady solution viewer, and a debris tracking interface. Script library development in Chimera Grid Tools has applications in turbopump grid generation. This viewgraph presentation profiles multiple component dynamics, validation test cases for a sphere, cylinder, and oscillating airfoil, and debris analysis.

Chan, William M.↗

DOE OSTI2022

The Unexpected Role of Cations in the Self-Assembly of Positively Charged Amphiphiles at Liquid/Liquid Interfaces

Conventional wisdom suggests that cations play a minimal role in the assembly of cationic amphiphiles. Here, we show that at liquid/liquid (L/L) interfaces, specific cation effects can modulate the assemblies of hydrophobic tails in an oil phase despite being attached to cationic headgroups in the aqueous phase. In this work, we used oligo-dimethylsiloxane (ODMS) methyl imidazolium amphiphiles to identify these specific interactions at hexadecane/aqueous interfaces. Small cations, such as Li + , bind to the O atoms in the ODMS tail and pin it to the interface, thereby imposing a kinked conformation-as evidenced by vibrational sum frequency generation spectroscopy and molecular dynamics simulations. While larger Cs + ions more readily partition to the interface, they do not form analogous complexes. Our data not only point to ways for controlling amphiphile structure at L/L interfaces but also suggest a means for the separation of Li + , or related applications, in soft-matter electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

An evolutionarily conserved tryptophan cage promotes folding of the extended RNA recognition motif in the hnRNPR ‐like protein family

Abstract The heterogeneous nuclear ribonucleoprotein (hnRNP) R‐like family is a class of RNA binding proteins in the hnRNP superfamily with diverse functions in RNA processing. Here, we present the 1.90 Å X‐ray crystal structure and solution NMR studies of the first RNA recognition motif (RRM) of human hnRNPR. We find that this domain adopts an extended RRM (eRRM1) featuring a canonical RRM with a structured N‐terminal extension (N ext ) motif that docks against the RRM and extends the β‐sheet surface. The adjoining loop is structured and forms a tryptophan cage motif to position the N ext motif for docking to the RRM. Combining mutagenesis, solution NMR spectroscopy, and thermal denaturation studies, we evaluate the importance of residues in the N ext –RRM interface and adjoining loop on eRRM folding and conformational dynamics. We find that these sites are essential for protein solubility, conformational ordering, and thermal stability. Consistent with their importance, mutations in the N ext –RRM interface and loop are associated with several cancers in a survey of somatic mutations in cancer studies. Sequence and structure comparison of the human hnRNPR eRRM1 to experimentally verified and predicted hnRNPR‐like proteins reveals conserved features in the eRRM.

Biochemistry & Molecular Biology↗

DOE OSTI2021

The role of defects and solid/liquid interfacial interactions on controlling anisotropic growth of novel two-dimensional materials

Atomic-scale understanding about how interfacial properties are modified in the presence of defects and how they are correlated to the properties of nucleation and growth is critical for controlled materials growth on solid/liquid interfaces. The goal of this proposal is to establish preliminary data on the critical role of surface defects and chemical compositions of solvent on the structure, dynamics, reactivity, and free energetics at graphene/ionic liquid (IL) interfaces and their impact on two-dimensional (2D) growth of transition metal oxides on the surface. This study aims to develop generalized physical/chemical principles for directional growth at solid/liquid interfaces to achieve atomic-level control of two-dimensional materials synthesis. The proposed study of the effects of surface defects on the interfacial structure and reactivity will improve our understanding of the critical roles of heterogeneity, disorder, and solvents on 2D materials synthesis and lead to better control of directional growth of materials at solid/liquid interfaces.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Closed-Loop HIRF Experiments Performed on a Fault Tolerant Flight Control Computer

ABSTRACT Closed-loop HIRF experiments were performed on a fault tolerant flight control computer (FCC) at the NASA Langley Research Center. The FCC used in the experiments was a quad-redundant flight control computer executing B737 Autoland control laws. The FCC was placed in one of the mode-stirred reverberation chambers in the HIRF Laboratory and interfaced to a computer simulation of the B737 flight dynamics, engines, sensors, actuators, and atmosphere in the Closed-Loop Systems Laboratory. Disturbances to the aircraft associated with wind gusts and turbulence were simulated during tests. Electrical isolation between the FCC under test and the simulation computer was achieved via a fiber optic interface for the analog and discrete signals. Closed-loop operation of the FCC enabled flight dynamics and atmospheric disturbances affecting the aircraft to be represented during tests. Upset was induced in the FCC as a result of exposure to HIRF, and the effect of upset on the simulated flight of the aircraft was observed and recorded. This paper presents a description of these closed- loop HIRF experiments, upset data obtained from the FCC during these experiments, and closed-loop effects on the simulated flight of the aircraft.

Belcastro, Celeste M.↗

DOE OSTI2021

Enabling Efficient Water Splitting with Advanced Materials Designed for High pH Membrane Interface

This project was focused on developing the durable, high-performance materials and interfaces for advanced water splitting, enabling a clear pathway for achieving <$2/Kg H2 (on scale) with efficiency of 43 kWh/kg H 2 via anion exchange membrane (AEM)-based electrolysis. We aimed to advance these final goals via an improved fundamental understanding of both hydrogen and oxygen evolution reactions (HER/OER) leading to novel platinum group metal (PGM)-free catalyst materials in conjunction with critical improvements in membrane and ionomers and gas evolution electrodes with corresponding characterization and testing. Northeastern University (NU) lead this effort focusing on catalyst development and characterization (both in situ and ex situ) while project partners lead improvements in ionomer and membrane materials and will aid in the development of specialized electrode and membrane electrode assemblies. In addition, close collaboration occured with the HydroGEN Energy Materials Network (EMN) National Laboratory consortium including efforts related to use of advanced ionomers, durability protocols and validation of electrolyzer materials (e.g. NREL), multiscale modeling and computation (e.g. LBNL), and molecular dynamics (MD) simulations of the membrane catalyst interface (e.g. SNL). The interactions with HydroGEN included exchange of data and materials as needed to facilitate project success.

08 HYDROGEN↗

DOE OSTI2021

Traction-separation response of bilayer graphene interfaces: The role of an intercalated single atomic layer of water molecules and hydroxyl groups

Molecular dynamics simulations of the normal and shear traction-separation response of dry and wet bilayer graphene interfaces were performed. The influence of a single, atomic layer of water molecules sandwiched between graphene layers and hydroxyl functionalization on one or both layers were investigated. Hydroxyl groups provided a shielding effect during normal separation while favoring stick-slip friction under sliding conditions. The single, atomic layer of water molecules confined between hydrophilic and asymmetric hydrophobic/hydrophilic surfaces was found to ease sliding friction. The mechanisms arose from the balance between the attractive and repulsive graphene/water interactions through bridges of single water molecules between the two surfaces and the structure of the water monolayer under confinement for which an out-of-plane water/water hydrogen bond network could not be developed. The single, atomic layer of water molecules reduced the sliding friction the most when both surfaces were hydrophilic and lowered the sliding friction of the asymmetric hydrophobic/hydrophilic interfaces to that when both surfaces were hydrophobic. An optimal hydroxyl surface coverage of less than 10% may exist for efficient water lubrication, with diminishing effect with increasing number of hydroxyl groups. Finally, the findings offer a design strategy for assembling bilayer graphene interfaces with tailored friction and sliding contact properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Assembly of polyelectrolyte star block copolymers at the oil–water interface

To understand and resolve adsorption, reconfiguration, and equilibrium conformations of charged star copolymers, we carried out an integrated experimental and coarse-grained molecular dynamics simulation study of the assembly process at the oil–water interface. This is important to guide development of novel surfactants or amphiphiles for chemical transformations and separations. The star block copolymer consisted of arms that are comprised of hydrophilic–hydrophobic block copolymers that are covalently tethered via the hydrophobic blocks to one point. The hydrophobic core represents polystyrene (PS) chains, while the hydrophilic corona represents quaternized poly(2-vinylpyridine) (P2VP) chains. The P2VP is modeled to become protonated when in contact with an acidic aqueous phase, thereby massively increasing the hydrophilicity of this block, and changing the nature of the star at the oil–water interface. This results in a configurational change whereby the chains comprising the hydrophilic corona are significantly stretched into the aqueous phase, while the hydrophobic core remains solubilized in the oil phase. In the simulations, we followed the kinetics of the anchoring and assembly of the star block copolymer at the interface, monitoring the lateral assembly, and the subsequent reconfiguration of the star via changes in the interfacial tension that varies as the degree-of-protonation increases. At low fractions of protonation, the arm cannot fully partition into the aqueous side of the interface and instead interacts with other arms in the oil phase forming a network near the interface. These insights were used to interpret the non-monotonic dependence of pH with the asymptotic interfacial tension from pendant drop tensiometry experiments and spectral signatures of aromatic stretches seen in vibrational sum frequency generation (SFG) spectroscopy. We describe the relationship of interfacial tension to the star assembly via the Frumkin isotherm, which phenomenologically describes anti-cooperativity in adsorbing stars to the interface due to crowding. Although our model explicitly considers long-range electrostatics, the contribution of electrostatics to interfacial tension is small and brought about by strong counterion condensation at the interface. Finally, these results provide key insights into resolving the adsorption, reconfiguration, and equilibrium conformations of charged star block copolymers as surfactants.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advancing the Understanding of Snow Accumulation, Melting, and Associated Thermal Insulation Using Spatially Dense Snow Depth and Temperature Time Series

Snow thermal insulation is a critical factor influencing ground thermal dynamics and associated biogeochemical processes. We analyzed the spatiotemporal variability of snow accumulation, melting, and thermal insulation dynamics using spatially dense, collocated snow depth and ground interface temperature time series over two consecutive years. We demonstrated that considering late‐winter snow depth alone was insufficient to fully capture the complexity in snow and insulation dynamics. The influence of vegetation and topography on snow depth distribution varied over the season, across sites and years. We found that deep snow with a long melting period had a substantial impact on thawing n‐factors. To better predict snow insulation effects, we proposed a new weighted snow depth metric that integrates mean daily snow depth and air temperature throughout the cold season. Our results provide insights for developing space‐time remote sensing products and evaluating the representation of snow and permafrost processes in Earth system models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Characterizing the Geometry and Quantifying the Impact of Nanoscopic Electrocatalyst/Semiconductor Interfaces under Solar Water Splitting Conditions

The materials that are receiving the most attention in photoelectrochemical water splitting are metallic nanoparticle electrocatalysts (np-EC) attached to the surface of a semiconductor (SC) light absorber. In these multicomponent systems, the interface between the semiconductor and electrocatalysts critically affects performance. However, the np-EC/SC interface remains poorly understood as it is complex on atomic scales, dynamic under reaction conditions, and inaccessible to direct experimental probes. This contribution sheds light on how the electrocatalyst/semiconductor interface evolves under reaction conditions by investigating the behavior of nickel electrocatalysts (as nanoparticles and films) deposited on silicon semiconductors. Rigorous electrochemical experiments, interfacial atomistic characterization, and computational modeling are combined to demonstrate critical links between the atomistic features of the interface and the overall performance. It is shown that electrolyte-induced atomistic changes to the interface lead to (1) modulation of the charge carrier fluxes and a dramatic decrease in the electron/hole recombination rates and (2) a change in the barrier height of the interface. Additionally, the critical roles of nonidealities and electrocatalyst coverage due to interfacial geometry are explored. Each of these factors must be considered to optimize the design of metal/semiconductor interfaces which are broadly applicable to photoelectrocatalysis and photovoltaic research.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Methodology of Atomic Force Microscopy Visualization of Electrode–Electrolyte Interfaces

Electrochemical atomic force microscopy (EC-AFM) provides unprecedented insights into the microstructure of electrode–electrolyte interfaces during electrochemical reactions. However, performing EC-AFM measurements has many challenges, for example, drift, contamination, and probe degradation. We present solutions to these experimental issues through electrochemical cell design and carefully chosen experimental parameters. The possibility that the probes can react with the interface during scanning, generating false-positive electrochemical dynamics, is discussed as an example of the challenge of high-fidelity EC-AFM measurement. Here, we demonstrate this effect in highly ordered pyrolytic graphite and show that we could use electrochemical control of the AFM probe to enable high-fidelity in situ AFM visualization of solid–liquid interfaces during electrochemical reactions.

Electrochemical cells↗

NASA NTRS2018

Molecular Dynamics of ULTEM 9085 for 3D Manufacturing: Spectra, Thermodynamic Properties, and Shear Viscosity.

We present results of a molecular dynamic analysis of welding at the polymer-polymer interface. The analysis is performed for polyetherimide/ polycarbonate polymer blends. The work is motivated by the applications to 3D manufacturing in space. In the first part of the report, we discuss bulk and spectral characteristics of the amorphous polymer blends. The vibrational and infra-red spectra obtained using auto-correlation functions calculations in molecular dynamics are compared with the experimental spectra. The mechanical and thermal properties of the samples including heat capacity, bulk modulus, and thermal expansion coefficients are estimated and compared with experimental values. In the second part of the report, we discuss the result of molecular dynamical modeling of shear viscosity in a fully atomistic model of amorphous polymer blends with flat interface. The key result of the research is the demonstration of shear thinning behavior of the shear viscosity as a function of shear rate which is in good agreement with experimental data.

Luchinsky, Dmitry G.↗

NASA NTRS1993

Viewpoint 9--molecular structure of aqueous interfaces

In this review we summarize recent progress in our understanding of the structure of aqueous interfaces emerging from molecular level computer simulations. It is emphasized that the presence of the interface induces specific structural effects which, in turn, influence a wide variety of phenomena occurring near the phase boundaries. At the liquid-vapor interface, the most probable orientations of a water molecule is such that its dipole moment lies parallel to the interface, one O-H bond points toward the vapor and the other O-H bond is directed toward the liquid. The orientational distributions are broad and slightly asymmetric, resulting in an excess dipole moment pointing toward the liquid. These structural preferences persist at interfaces between water and nonpolar liquids, indicating that the interactions between the two liquids in contact are weak. It was found that liquid-liquid interfaces are locally sharp but broadened by capillary waves. One consequence of anisotropic orientations of interfacial water molecules is asymmetric interactions, with respect to the sign of the charge, of ions with the water surface. It was found that even very close to the surface ions retain their hydration shells. New features of aqueous interfaces have been revealed in studies of water-membrane and water-monolayer systems. In particular, water molecules are strongly oriented by the polar head groups of the amphiphilic phase, and they penetrate the hydrophilic head-group region, but not the hydrophobic core. At infinite dilution near interfaces, amphiphilic molecules exhibit behavior different from that in the gas phase or in bulk water. This result sheds new light on the nature of hydrophobic effect in the interfacial regions. The presence of interfaces was also shown to affect both equilibrium and dynamic components of rates of chemical reactions. Applications of continuum models to interfacial problems have been, so far, unsuccessful. This, again, underscores the importance of molecular-level information about interfaces.

Review, Tutorial↗

DOE OSTI2024

Dynamic Model of Back-to-Back Converter for System Level Phasor Simulation

The power system is expected to evolve rapidly with increasing deployment of power electronic interface and conditioning systems, microgrids, and hybrid AC/DC grids. Among power electronic systems, back-to-back (BTB) converters can be a powerful interface to integrate microgrids and networked microgrids. However, in system level dynamic simulations for synchronous machine dominated system with BTB converters, a detailed electromagnetic sinusoidal models is not warranted as these simulations are focused on electromechanical transients. This paper focus on developing a simple phasor model for back- to-back converters that can be easily integrated into powerflow solvers to facilitate large-scale power system simulations. The model is implemented using C++ language and integrated into GridLAB-D software as a potential new capability. The GridLAB-D phasor domain model is validated against the electromagnetic transient (EMT) simulation of the detailed switching model. Simulation results show that the phasor model successfully captures the dominant dynamics of the converters.

Mahmood, Hisham↗