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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.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗
NASA NTRS2019

Emergence of Simple Ion Channels by Self-Assembly of Short Peptides

As protocells transitioned from structures bound by membranes made of simple amphiphiles, such as fatty acids, to structures containing phospholipid membranes, they became nearly impermeable to charged species. Yet, the ability to transport ions across membranes was vital to regulating cellular volume, pH homeostasis, generating energy and sensing the environment. For this reason, life evolved ion channels, protein structures surrounding water-filled pores in the membrane that facilitated ion transport. In contemporary cells, ion channels are complex protein assemblies. Could the same function be carried out, even if less efficiently and selectively, by much simpler peptides at the origins of life? To answer this question, we turned to trichogen (GAIV), an 11-residue peptide that was found to permeabilize membrane, causing leakage of the vesicle content including ions. Since GAIV is synthesized non-gnomically, it represents as excellent model for the earliest, poorly optimized channels. Understanding the mechanism by which short peptides, such as GAIV, mediate ion transport across membranes provides crucial information on the emergence, structure and the mechanism of action of the earliest ion channels. In this study, we used extensive molecular dynamics (MD) simulations to investigate directly spontaneous assembly of GAIV peptide and its structural dynamics, the formation of an induced water pore across the membrane and consequently ion conduction through the membrane.

Wei, Chenyu↗
NASA NTRS1992

Gallery of fluid motion

Winning photographs from the ninth Annual Fluid Mechanics Photo Contest held by the Division of Fluid Dynamics of the American Physical Society in November 1991 are displayed. Pictures are presented of vortex flows, a periodic axisymmetric vortex breakdown in a cylinder with a rotating end wall, impacting water drops, a vortex structure behind a disk started from rest, dynamic stall, blue waves, isotherms in turbulent Rayleigh-Benard convection, a square jet, 'vapor lines' emanating from water droplets, viscosity effects on the directional solidification of NH4Cl solution in a Hele-Shaw cell, and stationary cross-flow vortices.

Reed, Helen L.↗
DOE OSTI2021

Prokaryotic responses to a warm temperature anomaly in northeast subarctic Pacific waters

Recent studies on marine heat waves describe water temperature anomalies causing changes in food web structure, bloom dynamics, biodiversity loss, and increased plant and animal mortality. However, little information is available on how water temperature anomalies impact prokaryotes (bacteria and archaea) inhabiting ocean waters. This is a nontrivial omission given their integral roles in driving major biogeochemical fluxes that influence ocean productivity and the climate system. Here we present a time-resolved study on the impact of a large-scale warm water surface anomaly in the northeast subarctic Pacific Ocean, colloquially known as the Blob, on prokaryotic community compositions. Multivariate statistical analyses identified significant depth- and season-dependent trends that were accentuated during the Blob. Moreover, network and indicator analyses identified shifts in specific prokaryotic assemblages from typically particle-associated before the Blob to taxa considered free-living and chemoautotrophic during the Blob, with potential implications for primary production and organic carbon conversion and export.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Structure and energetics of model amphiphilic molecules at the water liquid-vapor interface - A molecular dynamics study

A molecular dynamics study of adsorption of p-n-pentylphenol at infinite dilution at the water liquid-vapor interface is reported. The calculated free energy of adsorption is -8.8 +/- 0.7 kcal/mol, in good agreement with the experimental value of -7.3 kcal/mol. The transition between the interfacial region and the bulk solution is sharp and well-defined by energetic, conformational, and orientational criteria. At the water surface, the phenol head group is mostly immersed in aqueous solvent. The most frequent orientation of the hydrocarbon tail is parallel to the interface, due to dispersion interactions with the water surface. This arrangement of the phenol ring and the alkyl chain requires that the chain exhibits a kink. As the polar head group is being moved into the solvent, the chain length increases and the tail becomes increasingly aligned toward the surface normal, such that the nonpolar part of the molecule exposed to water is minimized. The same effect was achieved when phenol was replaced by a more polar head group, phenolate.

Pohorille, Andrew↗
NASA NTRS2015

Marshall Space Flight Center Faculty Fellowship Program

The Faculty Fellowship program was revived in the summer of 2015 at NASA Marshall Space Flight Center, following a period of diminished faculty research activity here since 2006 when budget cuts in the Headquarters' Education Office required realignment. Several senior Marshall managers recognized the need to involve the Nation's academic research talent in NASA's missions and projects to the benefit of both entities. These managers invested their funds required to establish the renewed Faculty Fellowship program in 2015, a 10-week residential research involvement of 16 faculty in the laboratories and offices at Marshall. These faculty engineers and scientists worked with NASA collaborators on NASA projects, bringing new perspectives and solutions to bear. This Technical Memorandum is a compilation of the research reports of the 2015 Marshall Faculty Fellowship program, along with the Program Announcement (appendix A) and the Program Description (appendix B). The research touched on seven areas-propulsion, materials, instrumentation, fluid dynamics, human factors, control systems, and astrophysics. The propulsion studies included green propellants, gas bubble dynamics, and simulations of fluid and thermal transients. The materials investigations involved sandwich structures in composites, plug and friction stir welding, and additive manufacturing, including both strength characterization and thermosets curing in space. The instrumentation projects involved spectral interfero- metry, emissivity, and strain sensing in structures. The fluid dynamics project studied the water hammer effect. The human factors project investigated the requirements for close proximity operations in confined spaces. Another team proposed a controls system for small launch vehicles, while in astrophysics, one faculty researcher estimated the practicality of weather modification by blocking the Sun's insolation, and another found evidence in satellite data of the detection of a warm-hot intergalactic medium filament. Our goal is to continue the Faculty Fellowship effort with Center funds in succeeding summers.

Six, N. F.↗
DOE OSTI2020

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

The structure and ultrafast dynamics of the electric double layer (EDL) are central to chemical reactivity and physical properties at solid/aqueous interfaces. While the Gouy–Chapman–Stern model is widely used to describe EDLs, it is solely based on the macroscopic electrostatic attraction of electrolytes for the charged surfaces. Structure and dynamics in the Stern layer are, however, more complex because of competing effects due to the localized surface charge distribution, surface–solvent–ion correlations, and the interfacial hydrogen bonding environment. Here, we report combined time-resolved vibrational sum frequency generation (TR-vSFG) spectroscopy with ab initio DFT-based molecular dynamics simulations (AIMD/DFT-MD) to get direct access to the molecular-level understanding of how ions change the structure and dynamics of the EDL. We show that innersphere adsorbed ions tune the hydrophobicity of the silica–aqueous interface by shifting the structural makeup in the Stern layer from dominant water–surface interactions to water–water interactions. This drives an initially inhomogeneous interfacial water coordination landscape observed at the neat interface toward a homogeneous, highly interconnected in-plane 2D hydrogen bonding (2D-HB) network at the ionic interface, reminiscent of the canonical, hydrophobic air–water interface. This ion-induced transformation results in a characteristic decrease of the vibrational lifetime (T 1 ) of excited interfacial O–H stretching modes from T 1 ~ 600 fs to T 1 ~ 250 fs. Hence, we propose that the T 1 determined by TR-vSFG in combination with DFT-MD simulations can be widely used for a quantitative spectroscopic probe of the ion kosmotropic/chaotropic effect at aqueous interfaces as well as of the ion-induced surface hydrophobicity.

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

A classical molecular dynamics simulation method for the formation of “dry” gels from boro-aluminosilicate glass structures

In contact with water, glass transforms into amorphous and porous structures called gels. A simulation method based on classical molecular dynamics is proposed here to mimic “dry” gels forming from initial oxide glass structures. Six glass compositions were investigated. Two behaviours were evidenced depending on the initial glass composition, and in particular on the quantity of elements removed. If a large quantity of soluble elements (B, Na) was removed, it induced an increase in the average pore size within the gels, and the time needed to stabilise the gel structure increased because more local atomic rearrangements occurred. The gel network displayed a higher proportion of Si-Q4 at the expense of Si-Q3 and a lower average ring size compared to the glass network, irrespective of the glass composition. Surface effects were also highlighted in the dry gels, such as the presence of 3-coordinated Al and a decrease in the average angle Si-O-Si and Al-O-Al. Our findings will be compared to both wet gels and experimental data in further studies, to help find the best procedure to simulate such structures.

36 MATERIALS SCIENCE↗
NASA NTRS2019

On Promoting the Use of Lidar Systems in Forest Ecosystem Research

Forest structure is an important driver of ecosystem dynamics, including the exchange of carbon, water and energy between canopies and the atmosphere. Structural descriptors are also used in numerous studies of eco-logical processes and ecosystem services. Over the last 20+ years, lidar technology has fundamentally changed the way we observe and describe forest structure, and it will continue to impact the ways in which we investigate and monitor the relations between forest structure and functions. Here we present the currently available lidar system types (ground, air, and space-based), we highlight opportunities and challenges associated with each system, as well as challenges associated with a wider use of lidar technology and wider availability of lidar derived products. We also suggest pathways for lidar to further contribute to addressing questions in forest ecosystem science and increase benefits to a wider community of researchers.

Lidar systems↗
DOE OSTI2023

Modeling the aqueous interface of amorphous TiO 2 using deep potential molecular dynamics

Amorphous titanium dioxide (a-TiO 2 ) is widely used as a coating material in applications such as electrochemistry and self-cleaning surfaces where its interface with water has a central role. However, little is known about the structures of the a-TiO 2 surface and aqueous interface, particularly at the microscopic level. In this work, we construct a model of the a-TiO 2 surface via a cut-melt-and-quench procedure based on molecular dynamics simulations with deep neural network potentials (DPs) trained on density functional theory data. After interfacing the a-TiO 2 surface with water, we investigate the structure and dynamics of the resulting system using a combination of DP-based molecular dynamics (DPMD) and ab initio molecular dynamics (AIMD) simulations. Both AIMD and DPMD simulations reveal that the distribution of water on the a-TiO 2 surface lacks distinct layers normally found at the aqueous interface of crystalline TiO 2 , leading to an ~10 times faster diffusion of water at the interface. Bridging hydroxyls (Ti 2 –O b H) resulting from water dissociation decay several times more slowly than terminal hydroxyls (Ti–O w H) due to fast Ti–O w H 2 → Ti–O w H proton exchange events. These results provide a basis for a detailed understanding of the properties of a-TiO 2 in electrochemical environments. Moreover, the procedure of generating the a-TiO 2 -interface employed here is generally applicable to studying the aqueous interfaces of amorphous metal oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tracking the dynamics of catalytic Pt/CeO2 active sites during water-gas-shift reaction

Abstract Understanding the atomistic structure of the active site during catalytic reactions is of paramount importance in both fundamental studies and practical applications, but such studies are challenging due to the complexity of heterogeneous systems. Here, we use Pt/CeO 2 as an example to study the dynamic nature of active sites during the water-gas-shift reaction (WGSR) by combining multiple in situ characterization tools. We show that the different concentrations of interfacial Pt δ+ – O – Ce 4+ moieties at Pt/CeO 2 interfaces are responsible for the rank of catalytic performance of Pt/CeO 2 catalysts: Pt/CeO 2 -rod > Pt/CeO 2 -cube > Pt/CeO 2 -oct. For all the catalysts, metallic Pt is formed during the WGSR, leading to the transformation of the active sites to Pt 0 – O v – Ce 3+ and interface reconstruction. These findings shed light on the nature of the active site for the WGSR on Pt/CeO 2 and highlight the importance of combining complementary in situ techniques for establishing structure-performance relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Activation dynamics of a water-soluble human mu-opioid receptor

The mu-opioid receptor (MOR), a class A G protein-coupled receptor mediates opioid analgesia and remains a central target for pain therapeutics. While crystal structures of MOR exist, they provide limited insight into the receptor’s dynamic conformational landscape underlying function. Here, we engineered a thermostable water-soluble MOR variant (wsMOR) that retains native-like ligand-binding and activation dynamics. This variant enables high-yield production and detailed solution-phase structural studies that are challenging with membrane-embedded MOR, providing a valuable tool for studying receptor activation and aqueous-phase drug screening. Using a combined computational and experimental approach, we performed long-timescale all-atom molecular dynamics simulations together with neutron scattering and single-molecule FRET, revealing a structurally stable receptor with a diverse ensemble of conformations at different temporal resolutions. In the ligand-free state, wsMOR displayed high conformational flexibility, which decreased upon agonist binding, particularly in transmembrane helix 6, a hallmark of G protein-coupled receptor activation. Positive allosteric modulation and G protein binding further stabilized active-like states. These findings highlight wsMOR’s conformational plasticity across picosecond to millisecond timescales and provide a foundation for structure-guided development of next-generation opioid ligands with improved efficacy and safety.

E, Agyemang [University of Tennessee Knoxville]↗
NASA NTRS2005

Population dynamics of transgenic strain Escherichia coli Z905/pPHL7 in freshwater and saline lake water microcosms with differing microbial community structures

Populations of Escherichia coli Z905/pPHL7, a transgenic microorganism, were heterogenic in the expression of plasmid genes when adapting to the conditions of water microcosms of various mineralization levels and structure of microbial community. This TM has formed two subpopulations (ampicillin-resistant and ampicillin-sensitive) in every microcosm. Irrespective of mineralization level of a microcosm, when E. coli Z905/pPHL7 alone was introduced, the ampicillin-resistant subpopulation prevailed, while introduction of the TM together with indigenous bacteria led to the dominance of the ampicillin-sensitive subpopulation. A high level of lux gene expression maintained longer in the freshwater microcosms than in sterile saline lake water microcosms. A horizontal gene transfer has been revealed between the jointly introduced TM and Micrococcus sp. 9/pSH1 in microcosms with the Lake Shira sterile water. c2005 COSPAR. Published by Elsevier Ltd. All rights reserved.

Ecosystem↗
NASA NTRS2012

Characterization of Deficiencies in the Frequency Domain Forced Response Analysis Technique for Supersonic Turbine Bladed Disks

Turbine blades in rocket and jet engine turbomachinery experience enormous harmonic loading conditions. These loads result from the integer number of upstream and downstream stator vanes as well as the other turbine stages. Assessing the blade structural integrity is a complex task requiring an initial characterization of whether resonance is possible and then performing a forced response analysis if that condition is met. The standard technique for forced response analysis in rocket engine turbines is to decompose a computational fluid dynamics (CFD).generated flow field into its harmonic components, and to then perform a frequency response analysis at the problematic natural frequencies using cyclically symmetric structural dynamic models. Recent CFD analysis and water-flow testing at NASA/MSFC, though, indicates that this technique may miss substantial harmonic and non ]harmonic excitation sources that become present in complex flows. This complex content can only be captured by a CFD flow field encompassing at least an entire revolution. A substantial development effort to create a series of software programs to enable application of the 360 degree forcing function in a frequency response analysis on cyclic symmetric models has been completed (to be described in a future paper), but the question still remains whether the frequency response analysis itself is capable of capturing the excitation content sufficiently. Two studies comparing frequency response analysis with transient response analysis, therefore, of bladed-disks undergoing this complex flow environment have been performed. The first is of a bladed disk with each blade modeled by simple beam elements and the disk modeled with plates (using the finite element code MSC/NASTRAN). The focus of this model is to be representative of response of realistic bladed disks, and so the dimensions are roughly equivalent to the new J2X rocket engine 1st stage fuel pump turbine. The simplicity of the model allows the CFD load to be able to be readily applied, along with analytical and experimental variations in both the temporal and spatial fourier components of the excitation. In addition, this model is a first step in identifying response differences between transient and frequency forced response analysis techniques. The second phase assesses this difference for a much more realistic solid model of a bladed-disk in order to evaluate the effect of the spatial variation in loading on blade dominated modes. Neither research on the accuracy of the frequency response method when used in this context or a comprehensive study of the effect of test-observed variation on blade forced response have been found in the literature, so this research is a new contribution to practical structural dynamic analysis of gas turbines. The primary excitation of the upstream nozzles interacts with the blades on fuel pump of the J2X causes the 5th Nodal diameter modes to be excited, as explained by Tyler and Sofrin1, so a modal analysis was first performed on the beam/plate model and the 5ND bladed-disk mode at 40167 hz was identified and chosen to be the one excited at resonance (see figure 1). The first forced response analysis with this model focuses on identifying differences between frequency and transient response analyses. A hypothesis going into the analysis was that perhaps the frequency response was enforcing a temporal periodicity that did not really exist, and so therefore it would overestimate the response. As high dynamic response was a considerable source of stress in the J2X, examining this concept could potentially be beneficial for the program.

Brown, Andrew M.↗
DOE OSTI2022

Ionic transport in electrostatic Janus Membranes. An explicit solvent molecular dynamic simulation.

Janus –or two-sided, charged membranes offer promise as ionic current rectifiers. In such systems, pores consisting of two regions of opposite charge can be used to generate a current from a gradient in salinity. The efficiency of nanoscale Janus pores increases dramatically as their diameter becomes smaller. However, little is known about the underlying transport processes, particularly under experimentally accessible conditions. In this work, we examine the molecular basis for rectification in Janus nanopores using an applied electric field. Molecular simulations with explicit water and ions are used to examine the structure and dynamics of all molecular species in aqueous electrolyte solutions. For several macroscopic observables, the results of such simulations are consistent with experimental observations on asymmetric membranes. Our analysis reveals a number of previously unknown features, including a pronounced local re-orientation of water molecules in the pores, and a segregation of ionic species that has not been anticipated by previously reported continuum analyses of Janus pores. Using these insights, a model is proposed for ionic current rectification in which electric leakage at pore entrance controls net transport.

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

ResOpsUS, a dataset of historical reservoir operations in the contiguous United States

Abstract There are over 52,000 dams in the contiguous US ranging from 0.5 to 243 meters high that collectively hold 600,000 million cubic meters of water. These structures have dramatically affected the river dynamics of every major watershed in the country. While there are national datasets that document dam attributes, there is no national dataset of reservoir operations. Here we present a dataset of historical reservoir inflows, outflows and changes in storage for 679 major reservoirs across the US, called ResOpsUS. All of the data are provided at a daily temporal resolution. Temporal coverage varies by reservoir depending on construction date and digital data availability. Overall, the data spans from 1930 to 2020, although the best coverage is for the most recent years, particularly 1980 to 2020. The reservoirs included in our dataset cover more than half of the total storage of large reservoirs in the US (defined as reservoirs with storage greater 0.1 km 3 ). We document the assembly process of this dataset as well as its contents. Historical operations are also compared to static reservoir attribute datasets for validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗
DOE OSTI2025

Topography, surface water distribution and subsurface structure in 2023 across an Arctic coastal tundra site near Utqiagvik, Alaska

Subsurface electrical resistivity tomography (ERT), active layer thickness measurements, photogrammetry, and topographic data were collected in September 2023 along a 475 m long, 20 m wide corridor that traverses various polygon types within the Barrow Environmental Observatory (BEO) on the Alaskan Arctic Coastal Plain, approximately 4 miles from the Beaufort Sea near Utqiaġvik, Alaska. These measurements were designed to assess decadal changes in surface water distribution, topography, and subsurface structure across this dynamic landscape. This archive contains the datasets acquired in 2023 and references to the datasets acquired previously at the same location. The ERT survey was conducted along the 475 m transect using 0.5 m electrode spacing and a roll-along acquisition strategy. Thaw layer thicknesses were measured with a tile probe along the same transect. Photogrammetry data were acquired using an unoccupied aerial vehicle (UAV) and were used to generate a digital elevation model and an RGB mosaic. A real-time kinematic (RTK) GPS was used to survey the ERT electrodes and the ground control points for the aerial imagery. The dataset contains 5 *.csv data files, 6 *.csv metadata files, and 6 *.tif files.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗