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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spatiotemporal dynamics of ionic reorganization near biological membrane interfaces

Electrical signals in excitable cells involve spatially localized ionic fluxes through ion channels and pumps on cellular lipid membranes. Common approaches to understand how these fluxes spread assume that the membrane and the surrounding electrolyte comprise an equivalent circuit of capacitors and resistors, which ignores the localized nature of transmembrane ion transport, the resulting ionic gradients and electric fields, and their spatiotemporal relaxation. Here, we consider a model of localized ion pumping across a lipid membrane, and use theory and simulation to investigate how the electrochemical signal propagates spatiotemporally in and out of plane along the membrane. The localized pumping generates long-ranged electric fields with three distinct scaling regimes along the membrane: a constant potential near-field region, an intermediate monopolar region, and a far-field dipolar region. Upon sustained pumping, the monopolar region expands radially in plane with a steady speed that is enhanced by the dielectric mismatch and the finite thickness of the lipid membrane. For unmyelinated lipid membranes in physiological settings, we find remarkably fast propagation speeds of ∼ 40 m / s , allowing faster ionic reorganization compared to bare diffusion. Together, our paper shows that transmembrane ionic fluxes induce transient long-ranged electric fields in electrolyte solutions, which may play hitherto unappreciated roles in biological signaling. Published by the American Physical Society 2025

Row, Hyeongjoo (ORCID:000000033623512X)↗
NASA NTRS2012

High Accuracy Liquid Propellant Slosh Predictions Using an Integrated CFD and Controls Analysis Interface

Coupling computational fluid dynamics (CFD) with a controls analysis tool elegantly allows for high accuracy predictions of the interaction between sloshing liquid propellants and th e control system of a launch vehicle. Instead of relying on mechanical analogs which are not valid during aU stages of flight, this method allows for a direct link between the vehicle dynamic environments calculated by the solver in the controls analysis tool to the fluid flow equations solved by the CFD code. This paper describes such a coupling methodology, presents the results of a series of test cases, and compares said results against equivalent results from extensively validated tools. The coupling methodology, described herein, has proven to be highly accurate in a variety of different cases.

Marsell, Brandon↗
DOE OSTI2026

Amphiphilic Baskets for Supramolecular Nanoarchitectures at Interfaces: Inverted Monolayer Formation on Water

Interfacial chemistry of molecular baskets remains poorly understood despite their promise for supramolecular applications of detection and sequestration of toxic molecules including those of illicit drugs, organophosphorus compounds, and anticancer agents. We present a fundamental investigation of the interfacial behavior of three amphiphilic supramolecular baskets (ASB 4, 8, and 12), having increasingly longer yet linear alkyl chains at the top of their bowl-shaped cavity. The studies were completed at the air−water interface to elucidate surface activity, interfacial stability, self-assembly, and monolayer organization that drive inverted monolayer formation, in which the molecular arms orient toward the aqueous phase in a configuration opposite to that typically observed for lipids. Herein, surface pressure−area isotherms of ASB 4, 8, 12, deposited on a water surface, were performed in tandem with nonequilibrium relaxation experiments to quantify surface activity, thermodynamic stability, and monolayer compressibility of the baskets’ monolayer assembly. Brewster angle microscopy enabled direct visualization of morphological evolution, aggregation, and packing at the interface. We show that systematic extension of the hydrocarbon arms, from four to 12 methylene groups, progressively modifies intermolecular packing, drives distinct two-dimensional aggregation pathways, and increases number densities at the air−water interface. Atomistic molecular dynamics simulations corroborate many of these experimentally observed trends and provide mechanistic detail on the cooperative roles of basket topology and interfacial concentration in regulating the hydration structure and dynamics within the cavities generated by surface-adsorbing baskets, consistent with observed variations in surface activity and packing. Our results establish how the topology of these unique supramolecules and their concentration govern interfacial organization and offer a rational framework for designing amphiphiles with predictable behavior at soft interfaces.

Hydrocarbons↗
DOE OSTI2022

Insights into Sorption and Molecular Transport of Aqueous Glucose into Zeolite Nanopores

Liquid-phase heterogeneous catalysis using zeolites is important for biomass conversion to fuels and chemicals. There is a substantial body of work on gas-phase sorption in zeolites with different topologies; however, studies investigating the diffusion of complex molecules in liquid medium into zeolitic nanopores are scarce. Here, we present a molecular dynamics study to understand the sorption and diffusion of aqueous β-d-glucose into β-zeolite silicate at T = 395 K and P = 1 bar. Through 2-μs-long molecular dynamics trajectories, we reveal the role of the solvent, the kinetics of the pore filling, and the effect of the water model on these properties. We find that the glucose and water loading is a function of the initial glucose concentration. Although the glucose concentration increases monotonically with the initial glucose concentration, the water loading exhibits a nonmonotonic behavior. At the highest initial concentration (~20 wt %), we find that the equilibrium loading of glucose is approximately five molecules per unit cell and displays a weak dependence on the water model. Glucose molecules follow a single-file diffusion in the nanopores due to confinement. Here, the dynamics of glucose and water molecules slows significantly at the interface. The average residence time for glucose molecules is an order of magnitude larger than that in the bulk solution, while it is about twice as large for the water molecules. Our simulations reveal critical molecular details of the glucose molecule’s local environment inside the zeolite pore relevant to catalytic conversion of biomass to valuable chemicals.

09 BIOMASS FUELS↗
NASA NTRS1989

Simulation of shuttle flight control system structural interaction with RMS deployed payloads

A simulation of the system made up of the Orbiter, Remote Manipulator System (RMS), and payload grappled by the RMS was completed. The simulation was used to study the stability of this overall system when its attitude is under control of the Orbiter's on-orbit Flight Control System (FCS). The simulation was also used to study the dynamics of the system when the RMS and its associated command software are in active control of the relative Orbiter to payload position and orientation. The simulation models all of the following elements: RMS boom bending (represented by two cubic bending models); RMS boom torsion; RMS joint gearbox compliance (represented by a non-linear wind-up model); flexibility at the RMS to Orbiter interface; flexibility at the RMS to payload interface; joint motor dynamics; joint servo-loop dynamics; RMS on-board computer command logic; data transfer delays between the RMS sensor and the RMS on-board computer and between the RMS on-board computer and RMS joint servos; on-orbit flight control nonlinear control logic; and the Reaction Control System (both Primary and Vernier) jet forces and moments.

Turnball, Joe↗
NASA NTRS2016

Modeling Ullage Dynamics of Tank Pressure Control Experiment during Jet Mixing in Microgravity

A CFD model for simulating the fluid dynamics of the jet induced mixing process is utilized in this paper to model the pressure control portion of the Tank Pressure Control Experiment (TPCE) in microgravity1. The Volume of Fluid (VOF) method is used for modeling the dynamics of the interface during mixing. The simulations were performed at a range of jet Weber numbers from non-penetrating to fully penetrating. Two different initial ullage positions were considered. The computational results for the jet-ullage interaction are compared with still images from the video of the experiment. A qualitative comparison shows that the CFD model was able to capture the main features of the interfacial dynamics, as well as the jet penetration of the ullage.

active control↗
DOE OSTI2024

Robust Self-Healing Adhesives Based on Dynamic Urethane Exchange Reactions

Thermoset polyurethanes (PUs) have been successfully reprocessed as covalent adaptable networks (CANs) by catalyzing carbamate exchange. Here we extend bond exchange beyond the internal network cross-links to create a dynamic urethane adhesive. Interfacing PU CANs to substrates with nucleophilic functional groups creates adhesives capable of reversible transcarbamoylation with the substrate, which has not been demonstrated previously by CAN adhesives. Two types of thermoset PU films were synthesized, one containing the green carbamate exchange catalyst Zr(tmhd)4 and the other containing no catalyst. Although otherwise identical in chemical and network properties, as indicated by FT-IR spectroscopy and dynamic mechanical thermal analysis (DMTA), the film containing catalyst showed dynamic bond exchange behavior through stress relaxation analysis. When evaluated as an adhesive, the CAN film exhibited self-healing properties and retained its adhesive strength for five cycles, which is attributed to reversible covalent bonding to the glass substrate. Furthermore, this work expands industrially relevant CANs to structural adhesives and demonstrates their potential value in an application that presently employs PUs as single-use materials.

adhesive↗
DOE OSTI2022

The allosteric mechanism leading to an open-groove lipid conductive state of the TMEM16F scramblase

TMEM16F is a Ca 2+ -activated phospholipid scramblase in the TMEM16 family of membrane proteins. Unlike other TMEM16s exhibiting a membrane-exposed hydrophilic groove that serves as a translocation pathway for lipids, the experimentally determined structures of TMEM16F shows the groove in a closed conformation even under conditions of maximal scramblase activity. It is currently unknown if/how TMEM16F groove can open for lipid scrambling. Here we describe the analysis of ~400 µs all-atom molecular dynamics (MD) simulations of the TMEM16F revealing an allosteric mechanism leading to an open-groove, lipid scrambling competent state of the protein. The groove opens into a continuous hydrophilic conduit that is highly similar in structure to that seen in other activated scramblases. The allosteric pathway connects this opening to an observed destabilization of the Ca 2+ ion bound at the distal site near the dimer interface, to the dynamics of specific protein regions that produces the open-groove state to scramble phospholipids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

In-situ/operando X-ray absorption spectroscopic investigation of the electrode/electrolyte interface on the molecular scale

A method for performing X-ray absorption spectroscopy (XAS) in the soft X-ray region was developed to investigate the surface-sensitive electron signal of electrode/electrolyte interfaces in common multivalent based organic solvents under in situ/operando conditions. Our approach enables us to probe the molecular-scale structure of electrode interfaces by measuring total electron yield and is suitable for redox systems exhibiting low intrinsic electrochemical current. In-situ F K-edge XAS measurements in a 0.5 M Magnesium bis(trifluoromethanesulfonimide)/2-Methyltetrahydrofuran (Mg(TFSI) 2 /2-MeTHF) electrolyte were carried out to determine the evolution of interfacial species during the electrochemical charging/discharging process. Time-dependent density-functional theory (TD-DFT) simulation indicate that the F K-edge evolution is the result of interfacial chemical environment change driven by electrochemical potential. In addition, we performed the “operando XAS” which runs the CV and collects spectra simultaneously. Furthermore, by using this method, the non-equilibrium state of condensed matter interfaces and interfacial dynamical transient process can be revealed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

An Interface for Specifying Rigid-Body Motions for CFD Applications

An interface for specifying rigid-body motions for CFD applications is presented. This interface provides a means of describing a component hierarchy in a geometric configuration, as well as the motion (prescribed or six-degree-of-freedom) associated with any component. The interface consists of a general set of datatypes, along with rules for their interaction, and is designed to be flexible in order to evolve as future needs dictate. The specification is currently implemented with an XML file format which is portable across platforms and applications. The motion specification is capable of describing general rigid body motions, and eliminates the need to write and compile new code within the application software for each dynamic configuration, allowing client software to automate dynamic simulations. The interface is integrated with a GUI tool which allows rigid body motions to be prescribed and verified interactively, promoting access to non-expert users. Illustrative examples, as well as the raw XML source of the file specifications, are included.

Murman, Scott M.↗
DOE OSTI2020

Improving Efficiency and Stability of Perovskite Solar Cells Enabled by A Near-Infrared-Absorbing Moisture Barrier

Simultaneously improving device efficiency and stability is the most important issue in perovskite solar cell (PSC) research. Here, we strategically introduce a multi-functional interface layer (MFIL) with integrated roles of: (1) electron transport, (2) moisture barrier, (3) near-infrared photocurrent enhancement, (4) trap passivation, and (5) ion migration suppression to enhance the device performance. The narrow-band-gap non-fullerene acceptor, Y6, was screened out to replace the most commonly used PCBM in the inverted PSCs. A significantly improved power conversion efficiency of 21.0% was achieved, along with a remarkable stability (up to 1,700 h) without encapsulation under various external stimuli (light, heat, and moisture). Furthermore, systematic studies of the molecular orientation or passivation and the charge carrier dynamics at the interface between perovskite and MFIL were presented. These results offer deep insights for designing advanced interlayers and establish the correlations between molecular orientation, interface molecular bonding, trap state density, non-radiation recombination, and the device performance.

14 SOLAR ENERGY↗
DOE OSTI2020

Damage initiation and evolution in Al-Si layered microstructures under shock loading conditions at atomic scales

Designing materials with microstructural features like multiphase interfaces have shown significant promise for usage in the next generation defense and nuclear applications. The dynamic response of these interfaces in extreme environments is observed to vary with the deformability of individual phases, which could subsequently alter the favored damage nucleation sites related to spall failure. Here, we investigate the role of spacing of interfaces in a nanocrystalline layered Aluminum-Silicon system on the shock wave propagation behavior, and microstructural and defect evolution using classical molecular dynamics simulations. The simulations are carried out with different hypothetical Al/Si microstructures including variations in the distribution of Si grains as layers in a nanocrystalline Al matrix. The molecular dynamics simulations suggest that spall failure is preferentially initiated at Al/Si interfaces. In addition, for the same system volume and same concentration of Si, a higher number of layers is marked by an increase in shock wave velocity and reduced resistance to spall failure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantifying the Impact of Electric Fields on the Local Structure and Migration of Potassium Ions at the Orthoclase (001) Surface

Developing an understanding of the response of mineral/water interfaces to applied electric fields is central to detecting and interpreting signatures of interfacial processes in the subsurface. Here we focus density functional theory calculations on understanding K + cation binding and diffusion across the (001) surface of orthoclase feldspar under various applied electric fields with and without surface hydration. The calculations reveal how water ligands labilize surface K + cations for diffusion while also increasing their sensitivity to electric field effects on the binding energy at different surface sites. The calculations also show how the direction and strength of the electric field systematically affect surface cation mobility, sorption, and hydration behavior. Specifically, electric fields directed toward the surface increase the potassium binding energies, facilitate K + diffusion across multiple binding sites, and increase the propensity of surface K + ions to lose their hydration shells. Furthermore, the findings help fill a major knowledge gap into the impact of electric fields on mineral/water interface structure and dynamics more generally, featuring in this case a commonly found type of feldspar involved in a multitude of atmospheric and geochemical processes.

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

Structural and dynamic changes in P-Rex1 upon activation by PIP 3 and inhibition by IP 4

PIP 3 -dependent Rac exchanger 1 (P-Rex1) is abundantly expressed in neutrophils and plays central roles in chemotaxis and cancer metastasis by serving as a guanine-nucleotide exchange factor (GEF) for Rac. The enzyme is synergistically activated by PIP 3 and heterotrimeric Gβγ subunits, but mechanistic details remain poorly understood. While investigating the regulation of P-Rex1 by PIP 3 , we discovered that Ins(1,3,4,5)P 4 (IP 4 ) inhibits P-Rex1 activity and induces large decreases in backbone dynamics in diverse regions of the protein. Cryo-electron microscopy analysis of the P-Rex1·IP 4 complex revealed a conformation wherein the pleckstrin homology (PH) domain occludes the active site of the Dbl homology (DH) domain. This configuration is stabilized by interactions between the first DEP domain (DEP1) and the DH domain and between the PH domain and a 4-helix bundle (4HB) subdomain that extends from the C-terminal domain of P-Rex1. Disruption of the DH–DEP1 interface in a DH/PH-DEP1 fragment enhanced activity and led to a more extended conformation in solution, whereas mutations that constrain the occluded conformation led to decreased GEF activity. Variants of full-length P-Rex1 in which the DH–DEP1 and PH–4HB interfaces were disturbed exhibited enhanced activity during chemokineinduced cell migration, confirming that the observed structure represents the autoinhibited state in living cells. Interactions with PIP 3 -containing liposomes led to disruption of these interfaces and increased dynamics protein-wide. Our results further suggest that inositol phosphates such as IP 4 help to inhibit basal P-Rex1 activity in neutrophils, similar to their inhibitory effects on phosphatidylinositol-3-kinase.

59 BASIC BIOLOGICAL SCIENCES↗