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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structure, dynamics, and electrochemistry of choline chloride/ethylene glycol eutectic solvents at an electrode surface explored by molecular dynamics simulations

Choline chloride and ethylene glycol mixtures with 1:2, 1:4, and 1:6 molar ratios on the surfaces of graphite and gold electrodes were studied using classical molecular dynamics simulations. Both neutral and charged electrodes were considered. The liquid composition, solvation structure, molecular orientation, and dynamics at the electrode surface are significantly different from those of the bulk liquid. These properties strongly depend on the electrode material and charge density, whereas they are less sensitive to the overall solvent composition. The effect of the electrode on the composition, structure, and orientation of the liquid fades beyond ∼10 Å from the surface of the electrode. This distance corresponds to about two layers of the structured solvent, despite the fact that the layered structure extends to at least five layers or about 25 Å. However, the electrode influences solvent dynamics over a longer distance. The electrochemical properties of the eutectic solvent at both electrode surfaces were also studied. The simulations captured the experimental differential capacitance shapes for both electrode systems, although the magnitudes and exact shapes differ. The simulations further revealed that the solvent in the first solvation layer can both overscreen and underscreen the electrode charges depending on the electrode material and electrode potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Measuring the Thermophysical and Structural Properties of Glass-Forming and Quasicrystal-Forming Liquids

The thermophysical properties of glass-forming and quasicrystal-forming alloys show many interesting features in the undercooled liquid range. Some of the features in the thermophysical property curves are expected to reflect changes in the structure and coordination of the liquid. These measurements require containerless processing such as electrostatic levitation to access the undercooled liquid regime. An overview of the state of the art in measuring the thermophysical properties and structure of undercooled liquid glass-forming and quasicrystal-forming alloys will be presented, along with the status of current measurements.

Hyers, Robert W.↗
DOE OSTI2026

Real-space atomic dynamics in liquid gallium studied by inelastic neutron scattering

Gallium is a prototypical liquid metal and has gained renewed attention because of its unique properties. Characterizing and elucidating its atomic dynamics remains elusive despite numerous studies, primarily because of the challenges in quantifying atomic-scale dynamics in liquids. Recent developments in inelastic neutron scattering enable us to measure the Van Hove correlation function that describes the real-space motion of liquid atoms. Here, in this work, we use this approach to reveal the dynamics in gallium liquids and find the co-existence of two dynamical medium-range orders (MROs), which have a dynamical behavior distinct from that of the short-range order (SRO). We propose that these MROs are driven by global forces in the form of two density waves, as a direct consequence of the underlying competition between ionic core repulsion and valence electron cohesion. We suggest that the density wave approach is not only applicable to other metallic liquids exhibiting similar structural anomalies, but also offers a promising direction for elucidating the dynamics of complex liquids and glasses by linking electronic-state fluctuations to atomic dynamics.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
NASA NTRS2004

Cryogenic Composite Tank Design for Next Generation Launch Technology

The structural performance of liquid hydrogen tanks made from composites is investigated. A computational method that judiciously combines structural analysis, composite mechanics, progressive fracture algorithm to evaluate damage tolerance, durability, and fatigue and fracture is described. A tank design concept is introduced and evaluated. The composite tank is internally stiffened by incorporating additional stacks of laminates along its length to alternate rows of finite elements. The robustness of the proposed design concept is assessed by damage progression analysis. Damage initiates i the composite at an internal pressure that is nearly two times the design pressure. From the point of damage initiation, the designed tank can tolerate an increase in internal pressure that is nearly three and a half times the design pressure. Low cycle fatigue analysis is also performed to determine the effect of pressurization and de-pressurization on the structural integrity of the tank. Results show that the tank can sustain at least a 100 cycles before any failure take place.

Abumen, Galib H.↗
DOE OSTI2025

Reflection and refraction of directrons at the interface

Reflection and refraction are ubiquitous phenomena with extensive applications, yet minimizing energy loss and information distortion during these processes remains a significant challenge. This study examines the behavior of structurally stable solitons, known as directrons, in nematic liquid crystals interacting with an interface where the director field orientation changes, despite identical physical properties, external potentials, and boundary anchoring in the two regions. During reflection and refraction, the directrons maintain nearly constant structure and velocity, ensuring energy conservation and information integrity. Microscopic analyses of the director field and macroscopic evaluations of effective potential are employed to elucidate the dependence of reflection and refraction probabilities on the directron’s incident angle and the orientation difference across the interface. The findings provide valuable insights into the dynamics of solitary waves in structured liquid crystal systems, offering significant implications for the development of tunable photonic devices, reconfigurable optical systems, and nanoscale material engineering.

Science & Technology - Other Topics↗
NASA NTRS1987

Diagnosis and sensor validation through knowledge of structure and function

The liquid oxygen expert system 'LES' is proposed as the first capable of diagnostic reasoning from sensor data, using model-based knowledge of structure and function to find the expected state of all system objects, including sensors. The approach is generally algorithmic rather than heuristic, and represents uncertainties as sets of possibilities. Functional relationships are inverted to determine hypothetical values for potentially faulty objects, and may include conditional functions not normally considered to have inverses.

Scarl, Ethan A.↗
DOE OSTI2026

Melting temperature of bismuth to 55 GPa using synchrotron X-ray phase contrast imaging

The melting temperature of elemental bismuth under high pressure has been measured to 55 GPa using synchrotron X-ray phase-contrast imaging in the laser-heated diamond anvil cell. Imaging of solid-liquid interface formation, combined with radiometric temperature and X-ray diffraction measurements, reveals a pronounced reduction in melting boundary slope in Bi-V with pressure. The unusually steep initial slope is attributed to low configurational entropy of melting, arising from structural ordering and coordination matching in the cool liquid, while slope reduction is driven by entropy increase correlated with significant liquid structure changes with rising pressure and temperature. Finally, the data rule out kinetic effects on melting in shock compression experiments and demonstrate the need for improved theoretical phase diagrams.

Materials science↗
DOE OSTI2026

How alkyl branching shapes structure in imidazolium and pyrrolidinium NTf 2 ionic liquids

High-energy X-ray scattering experiments and molecular dynamics (MD) simulations were carried out on ionic liquids (ILs) consisting of 1-alkyl-3-methylimidazolium and 1-alkyl-1-methylpyrrolidinium cations. These cations were paired with bis(trifluoromethylsulfonyl)amide anions and identical alkyl tails were used for both cationic species. The goal of this work is to investigate how the nanoscale structure of the ionic liquid changes with the length and with the degree of branching of the alkyl tail, for ILs having a common anion. We investigate spatial correlations in the intermolecular region, focusing on the intrinsic charge-charge interactions that characterize all ionic liquids, as well as the nanoscale domain segregation that is present in IL species with significant nonpolar components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Computational Modeling of Liquid and Gaseous Control Valves

In this paper computational modeling efforts undertaken at NASA Stennis Space Center in support of rocket engine component testing are discussed. Such analyses include structurally complex cryogenic liquid valves and gas valves operating at high pressures and flow rates. Basic modeling and initial successes are documented, and other issues that make valve modeling at SSC somewhat unique are also addressed. These include transient behavior, valve stall, and the determination of flow patterns in LOX valves. Hexahedral structured grids are used for valves that can be simplifies through the use of axisymmetric approximation. Hybrid unstructured methodology is used for structurally complex valves that have disparate length scales and complex flow paths that include strong swirl, local recirculation zones/secondary flow effects. Hexahedral (structured), unstructured, and hybrid meshes are compared for accuracy and computational efficiency. Accuracy is determined using verification and validation techniques.

Daines, Russell↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

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

Structure of Novel Phosphonium-Based Ionic Liquids with S and O Substitutions from Experiments and a Mixed Quantum-Classical Approach

This article presents experimental characterization information and synchrotron X-ray scattering measurements on a set of novel O- and S-substituted phosphonium-based ionic liquids (ILs) all coupled with the bis(fluorosulfonyl)imide (FSI-) anion. The ILs include the ethoxyethyltriethylphosphonium (P 222(2O2) + ) and triethyl[2-(ethylthio)ethyl]phosphonium (P 222(2S2) + ) cations, and we contrast results on these with those for unsubstituted triethylpentylphosphonium (P 2225 + ). The article also introduces a physics-based protocol that combines classical force field studies on larger simulation boxes with classical and first-principles studies on smaller boxes. The method produces significantly improved S(q) functions in the regime which in prior publications we have associated with inter- and intraionic adjacency correlations. By understanding which shorter-range structural changes improve S(q) in the q-regime of interest, we are also able to pinpoint specific deficiencies in the classical force field model. The approach we take should be quite general and could help study other complex liquids on different length scales.

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

X-33 LH2 Tank Failure Investigation Findings

This viewgraph presentation provides information on the composite sandwich-honeycomb structure of the liquid hydrogen tank of the X-33 reusable launch vehicle, and describes why the the first pressure test to determine the tank's structural integrity failed. The presentation includes images of the tank before and after the failed test, including photomicrographs. It then reaches conclusions on the nature of the microcracks which caused the liquid hydrogen leakage.

Niedermeyer, Melinda↗
DOE OSTI2026

Complexity in the medium-range order of gallium as a polyvalent liquid metal

Simplicity in chemical composition does not always translate into simplicity in the structures and dynamics of liquids and solids. Some elementary liquid metals, such as gallium, show unusual behaviors in thermodynamic and transport properties as a result of their complex atomic structure and dynamics. Here, in this work, we study the real-space atomic correlation function of liquid gallium by neutron scattering. In the pair-distribution function, there exist two kinds of medium-range order (MRO), characterized by oscillations beyond the first nearest neighbors. On the other hand, the first neighbor shell shows only one kind of bond. The two types of MRO are strongly overlapping in space and fluctuating in time. We propose that they are the basis for anomalous behavior of liquid gallium. This view challenges the current view that liquid gallium consists of fluctuating metallic and insulating domains. These findings shed light on the interpretation of similar microscopic anomalies observed in other semimetallic liquids.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
NASA NTRS2001

Detection of Micro-Leaks Through Complex Geometries Under Mechanical Load and at Cryogenic Temperature

Polymer Matrix Composite (PMC) hydrogen tanks have been proposed as an enabling technology for reducing the weight of Single-Stage-to-Orbit reusable launch vehicles where structural mass has a large impact on vehicle performance. A key development issue of these lightweight structures is the leakage of hydrogen through the composite material. The rate of hydrogen leakage can be a function of the material used, method of 6 fabrication used to manufacture the tank, mechanical load the tank must react, internal damage-state of the material, and the temperatures at which the tank must operate. A method for measuring leakage through a geometrically complex structure at cryogenic temperature and under mechanical load was developed, calibrated and used to measure hydrogen leakage through complex X-33 liquid-hydrogen tank structure sections.

Rivers, H. Kevin↗
NASA NTRS1992

Fundamental studies of impinging liquid jets

Atomization caused by impinging two liquid jets at an angle was studied experimentally and analytically. Measurements of drop size, sheet length and width at breakup, and apparent wave structures on the liquid sheet surface were made for different flow conditions and different geometries. The breakup of the attenuating liquid sheet into ligaments was modeled by linear stability theory. Breakup lengths were predicted from the fastest growing wave on the sheet surface, and drop diameters were calculated based on surface tension-controlled breakup of the ligaments.

Anderson, W. E.↗
NASA NTRS1973

Environmental Capability of Liquid Lubricants

The methods available for predicting the properties of liquid lubricants from their structural formulas are discussed. The methods make it possible to design lubricants by forecasting the results of changing the structure and to determine the limits to which liquid lubricants can cope with environmental extremes. The methods are arranged in order of their thermodynamic properties through empirical physical properties to chemical properties.

Beerbower, A.↗
NASA NTRS2017

NASA's Space Launch System Takes Shape

Major hardware and software for NASA's Space Launch System (SLS) began rolling off assembly lines in 2016, setting the stage for critical testing in 2017 and the launch of a major new capability for deep space human exploration. SLS continues to pursue a 2018 first launch of Exploration Mission 1 (EM-1). At NASA's Michoud Assembly Facility near New Orleans, LA, Boeing completed welding of structural test and flight liquid hydrogen tanks, and engine sections. Test stands for core stage structural tests at NASA's Marshall Space Flight Center, Huntsville, AL. neared completion. The B2 test stand at NASA's Stennis Space Center, MS, completed major structural renovation to support core stage green run testing in 2018. Orbital ATK successfully test fired its second qualification solid rocket motor in the Utah desert and began casting the motor segments for EM-1. Aerojet Rocketdyne completed its series of test firings to adapt the heritage RS-25 engine to SLS performance requirements. Production is under way on the first five new engine controllers. NASA also signed a contract with Aerojet Rocketdyne for propulsion of the RL10 engines for the Exploration Upper Stage. United Launch Alliance delivered the structural test article for the Interim Cryogenic Propulsion Stage to MSFC for tests and construction was under way on the flight stage. Flight software testing at MSFC, including power quality and command and data handling, was completed. Substantial progress is planned for 2017. Liquid oxygen tank production will be completed at Michoud. Structural testing at Marshall will get under way. RS-25 hotfire testing will verify the new engine controllers. Core stage horizontal integration will begin. The core stage pathfinder mockup will arrive at the B2 test stand for fit checks and tests. EUS will complete preliminary design review. This paper will discuss the technical and programmatic successes and challenges of 2016 and look ahead to plans for 2017.

Askins, Bruce↗