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Results for “structured liquids”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Liquid crystal torons in Poiseuille-like flows

Three-dimensional (3D) simulations of the structure of liquid crystal (LC) torons, topologically protected distortions of the LC director field, under material flows are rare but essential in microfluidic applications. Here, we show that torons adopt a steady-state configuration at low flow velocity before disintegrating at higher velocities, in line with experimental results. Furthermore, we show that under partial slip conditions at the boundaries, the flow induces a reversible elongation of the torons, also consistent with the experimental observations. These results are in contrast with previous simulation results for 2D skyrmions under similar flow conditions, highlighting the need for a 3D description of this LC soliton in relation to its coupling to the material flow. These findings pave the way for future studies of other topological solitons, like hopfions and heliknotons, in flowing soft matter systems.

Science & Technology - Other Topics↗
DOE OSTI2025

Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA Final Report)

The purpose of this project was to continue supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based protein and metabolite characterization. PNNL worked with Agilent to design, implement, evaluate, and demonstrate new algorithms and integrated them as functionalities into the PNNL-PreProcessor software. The project augmented PNNL’s capabilities to analyze complex proteomics and metabolomics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze these compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining liquid chromatography and ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Cavities in molecular liquids and the theory of hydrophobic solubilities

Thermal configurational data on neat liquids are used to obtain the work of formation of hard spherical cavities of atomic size in six molecular solvents: n-hexane, n-dodecane, n-undecyl alcohol, chloroform, carbon tetrachloride, and water. These results are used to test a recent suggestion that the differences between nonaqueous solvents and liquid water in solvation of inert gases are not principally due to the hydrogen-bonded structure of liquid water but rather to the comparatively small size of the water molecule. The frequencies of occurrence of cavities in liquid water can be meaningfully distinguished from those in the organic solvents. Liquid water has a larger fractional free volume, but that free volume is distributed in smaller packets. With respect to cavity work, water is compared to a solvent of the same molecular density and composed of hard spheres of the same size as the water molecule. That comparison indicates that the hard-sphere liquid finds more ways to configure its free volume in order to accommodate an atomic solute of substantial size and thus, would be more favorable solvent for inert gases. The scaled particle model of inert gas solubility in liquid water predicts cavity works 20% below the numerical data for TIP4P water at 300 K and 1.0 g/cm3 for cavity radii near 2.0 angstroms. It is argued that the sign of this difference is just the sign that ought to be expected and that the magnitude of this difference measures structural differences between water and the directly comparable hard-sphere liquid. In conjunction with previous data, these results indicate that atomic sized cavities should be considered submacroscopic.

NASA Discipline Exobiology↗
DOE OSTI2023

An anomalous structure disordering in Zr–Cu–Ag supercooled glass-forming liquids

An anomalous ordering-to-disordering transition in a Zr–Cu–Ag supercooled glass-forming liquid has been revealed by in situ high-energy x-ray diffraction. Upon heating, the supercooled liquid exhibits a structural crossover at T c = 716 K, evident by the change in statistical characteristics of the first sharp diffraction peak. When annealed in the vicinity of T c , the supercooled liquid first relaxes from its initial state to a denser and more ordered state. Subsequently, it becomes disordered at the medium-range scale with a slowing down of densification, as demonstrated by the broadening of the first sharp diffraction peak and a decrease in the peak intensities of the higher atomic shells in the reduced pair distribution function. Finally, a scenario for the evolution of less correlated locally favored clusters in the liquid–liquid phase transition is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Gated Molecular Diffusion at Liquid–Liquid Interfaces

Abstract The jamming of nanoparticle surfactants (NPSs) at liquid–liquid interface imparts attractive properties to the interfacial assemblies and enables the structuring of liquids. Herein, we report photoresponsive supramolecular microcapsules with jammed NPS assemblies at the oil‐water interface, taking advantage of host–guest molecular recognition. The permeability of the colloidal membrane can be effectively manipulated by switching the NPSs from a jammed state to an unjammed state with a photo trigger, leading to a controlled molecular diffusion and release, affording a versatile platform for the construction of next generation smart microcapsule systems.

Li, Lianshun↗
DOE OSTI2021

Gated Molecular Diffusion at Liquid–Liquid Interfaces

The jamming of nanoparticle surfactants (NPSs) at liquid-liquid interface imparts attractive properties to the interfacial assemblies and enables the structuring of liquids. Herein, we report photoresponsive supramolecular microcapsules with jammed NPS assemblies at the oil-water interface, taking advantage of host-guest molecular recognition. The permeability of the colloidal membrane can be effectively manipulated by switching the NPSs from a jammed state to an unjammed state with a photo trigger, leading to a controlled molecular diffusion and release, affording a versatile platform for the construction of next generation smart microcapsule systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Pressure-induced coordination changes in alkali-germanate melts - An in situ spectroscopic investigation

The structure of liquid Na2Ge2O5-H2O, a silicate melt analog, has been studied with Raman spectroscopy to pressures of 2.2 gigapascals. Upon compression, a peak near more than 240 wavenumbers associated with octahedral GeO6 groups grows relative to a peak near 500 wavenumbers associated with tetrahedral GeO4 groups. This change corresponds to an increase in octahedral germanium in the liquid from near 0 percent at ambient pressures to more than 50 percent at a pressure of 2.2 gigapascals. Silicate liquids pausibly undergo similar coordination changes at depth in the earth. Such structural changes may generate decreases in the fusion slopes of silicates at high pressures as well as neutrally buoyant magmas within the transition zone of the earth's mantle.

Farber, Danial L.↗
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 OSTI2021

Templated Liquid-Phase Epitaxy of InP Structures on Si

We demonstrate direct and over-dielectric heteroepitaxial growth of InP on Si substrates through templated liquid-phase epitaxy. Large grains (5 um) are indicated by electron channeling contrast imaging and epitaxy is confirmed by x-ray diffraction.We demonstrate direct and over-dielectric heteroepitaxial growth of InP on Si substrates through templated liquid-phase epitaxy. Large grains (5 um) are indicated by electron channeling contrast imaging and epitaxy is confirmed by x-ray diffraction.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗
DOE OSTI2021

Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

The split of the 1??! peak observed in the X-ray emission (XE) spectrum of liquid water has been the focus of intense research over the last two decades. Although several hypotheses have been proposed to explain the origin of the 1??! splitting, a general consensus has not yet been reached. In this study, we introduce a novel theoretical/computational approach which, combining pathintegral molecular dynamics (PIMD) simulations carried out with the MB-pol potential energy function and time-dependent density functional theory (TD-DFT) calculations, correctly predicts the split of the 1??! peak in liquid water and not in crystalline ice. A systematic analysis in terms of the underlying local structure of liquid water at ambient conditions indicates that several different hydrogen-bonding motifs contribute to the overall XE lineshape in the energy range corresponding to emissions from the 1??! orbitals, which suggests that it is not possible to unambiguously attribute the split of the 1??! peak to only two specific structural arrangements of the underlying hydrogen-bonding network.

Cruzeiro, Vinicius↗
DOE OSTI2024

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

SINGLE: Atomic-resolution structure identification of nanocrystals by graphene liquid cell EM

Analysis of the three-dimensional (3D) structures of nanocrystals with solution-phase transmission electron microscopy is beginning to reveal their unique physiochemical properties. We developed a “one-particle Brownian 3D reconstruction method” based on imaging of ensembles of colloidal nanocrystals using graphene liquid cell electron microscopy. Projection images of differently rotated nanocrystals are acquired using a direct electron detector with high temporal (<2.5 ms) resolution and analyzed to obtain an ensemble of 3D reconstructions. Here, we introduce computational methods required for successful atomic-resolution 3D reconstruction: (i) tracking of the individual particles throughout the time series, (ii) subtraction of the interfering background of the graphene liquid cell, (iii) identification and rejection of low-quality images, and (iv) tailored strategies for 2D/3D alignment and averaging that differ from those used in biological cryo–electron microscopy. Our developments are made available through the open-source software package SINGLE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Microgravity studies in the liquid phase immiscible system, aluminum-indium

As part of a study to understand the influence of gravity, cooling rate and composition on the structure of liquid phase immiscible materials, two alloys, Al-40 wt % In and Al-70 wt % In were thermally treated on the SPAR II rocket flight. The treatments involved homogenization at a temperature above the miscibility gap and then rapid cooling through the miscibility gap followed by complete solidification. The last two steps were performed while acceleration levels were less than 4 x 10 to the -5th g. The flight alloys produced unexpected results. Instead of fine uniform structures, the alloys consisted of a macroscopically sized aluminum-rich central region surrounded by indium-rich metal.

Gelles, S. H.↗
NASA NTRS1974

Electrohydrodynamic heat pipe experiments

Experiments with two electrohydrodynamic heat pipes are reported. Both devices employ an electromechanical flow structure for axial liquid flow and a capillary wicking structure for (1) collection of condensed liquid at the cooled end and (2) distribution of this liquid at the heated end. One device has circumferential grooving for the capillary structure and the other has feltmetal wicking. The experiments successfully demonstrate the electrohydrodynamic heat pipe concept. Compatibility of the two circumferential wick structures with an axial electromechanical flow structure is also demonstrated. A significant mismatch of the capillary groove and electrohydrodynamic pumping capabilities results in severe hydrodynamic burn-out limiting in the first heat pipe. Both devices have very poor over-all thermal conductances of the order of 1-2 W/deg C, reflecting the generally poor heat-transfer properties of the dielectric working fluids required in electrohydrodynamic heat pipes.

Jones, T. B.↗
DOE OSTI2023

Atomic dynamics in fluids: Normal mode analysis revisited

Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests in the past few decades to extend the normal mode analysis for solids to instantaneous structures of liquids. However, the nature of normal modes that arise from these unstable structures is still elusive. Here, in this paper, we explore the instantaneous eigenmodes of dynamical matrices of various Lennard-Jones argon liquid and gas systems at high temperatures and show that the normal modes can be interpreted as an interpolation of T →∞ (gas) and T=0 (solid) mode descriptions. We find that normal modes become increasingly collisional and translational, recovering atomistic gaslike behavior rather than vibrational with increase in temperature, suggesting that normal modes in liquids may be described by both solidlike and gaslike modes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Structures of glass-forming liquids by x-ray scattering: Glycerol, xylitol, and D-sorbitol

In this work, synchrotron X-ray scattering has been used to investigate three liquid polyalcohols of different sizes (glycerol, xylitol and D-sorbitol) from above the glass transition temperatures $T_g$ to below. We focus on two structural orders: the association of the polar OH groups by hydrogen bonds (HBs) and the packing of the non-polar hydrocarbon groups. We find that the two structural orders evolve very differently reflecting the different natures of bonding. Upon cooling from 400 K, the O$\cdots$O correlation at 2.8 Å increases significantly in all three systems, indicating more HBs, until kinetic arrest at $T_g$; the increase is well described by an equilibrium between bonded and non-bonded OH with ΔH = 9.1 kJ/mol and ΔS = 13.4 J/mol/K. When heated above $T_g$, glycerol loses the fewest HBs per OH, followed by xylitol and by D-sorbitol, in the same order the number of OH groups per molecule increases (3, 5, and 6). The pair correlation functions of all three liquids show exponentially damped density modulations of wavelength 4.5 Å, which are associated with the main scattering peak and with the intermolecular C$\cdots$C correlation. In this respect, glycerol is the most ordered with the most persistent density ripples, followed by D-sorbitol and by xylitol. Heating above $T_g$ causes faster damping of the density ripples with the rate of change being the slowest in xylitol, followed by glycerol and by D-sorbitol. Given the different dynamic fragility of the three liquids (glycerol being the strongest and D-sorbitol the most fragile), we relate our results to the current theories of the structural origin for the difference. We find that the fragility difference is better understood on the basis of the thermal stability of HB clusters than that of the structure associated with the main scattering peak.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗