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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Implications of liquid-liquid distribution coefficients to mineral-liquid partitioning

In order to evaluate the influence of a silicate liquid structure on mineral-liquid partitioning, element partitioning data is obtained for coexisting anhydrous immiscible granitic and ferrobasaltic magmas. It is found that: (1) mineral-liquid distribution coefficients indicate the competition of crystal and liquid for cation incorporation, (2) increased polymerization of the residual liquid during crystal-liquid fractionation increases the mineral-liquid distribution coefficients for high-charge-density cations, (3) incompatible element ratios of low- and high-charge-density cations may vary during crystal-liquid fractionation because of changes in the melt composition and structure, (4) relative solubilities of REE's in melts do not vary with melt polymerization, (5) the changes of Sm/Eu ratios during crystal-liquid fractionation depend on the melt composition, and (6) minor components and volatiles can significantly influence the silicate melt structure and the mineral-liquid distribution coefficients.

Ryerson, F. J.↗
DOE OSTI2024

Ionization by XFEL radiation produces distinct structure in liquid water

In the warm dense matter (WDM) regime, where condensed, gas, and plasma phases coexist, matter frequently exhibits unusual properties that cannot be described by contemporary theory. Experiments reporting phenomena in WDM are therefore of interest to advance our physical understanding of this regime, which is found in dwarf stars, giant planets, and fusion ignition experiments. Using 7.1 keV X-ray free electron laser radiation (nominally 5×10 5 J/cm 2 ), we produced and probed transient WDM in liquid water. Wide-angle X-ray scattering (WAXS) from the probe reveals a new ~9 Å structure that forms within 75 fs. By 100 fs, the WAXS peak corresponding to this new structure is of comparable magnitude to the ambient water peak, which is attenuated. Simulations suggest that the experiment probes a superposition of two regimes. In the first, fluences expected at the focus severely ionize the water, which becomes effectively transparent to the probe. In the second, out-of-focus pump radiation produces O 1+ and O 2+ ions, which rearrange due to Coulombic repulsion over 10 s of fs. Our simulations account for a decrease in ambient water signal and an increase in low-angle X-ray scattering but not the experimentally observed 9 Å feature, presenting a new challenge for theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Stabilizing Liquids Using Interfacial Supramolecular Assemblies

Abstract Stabilizing liquids based on supramolecular assembly (non‐covalent intermolecular interactions) has attracted significant interest, due to the increasing demand for soft, liquid‐based devices where the shape of the liquid is far from the equilibrium spherical shape. The components comprising these interfacial assemblies must have sufficient binding energies to the interface to prevent their ejection from the interface when the assemblies are compressed. Here, we highlight recent advances in structuring liquids based on non‐covalent intermolecular interactions. We describe some of the progress made that reveals structure–property relationships. In addition to treating advances, we discuss some of the limitations and provide a perspective on future directions to inspire further studies on structured liquids based on supramolecular assembly.

Gu, Peiyang↗
DOE OSTI2023

Protic amine/acid mixtures as solvents for the extraction of aqueous zinc salts: A mechanistic study

In this work, mixtures based on trihexylamine and cyclic carboxylic acids (aromatic and non-aromatic) were used as solvents for the extraction of zinc salts from aqueous phases via liquid–liquid extractions. The anions of the zinc salts were chosen to represent a range of kosmo-/chaotropic characters, and their influence on the extractions was observed. The extraction studies were supplemented by investigation of local liquid structure through small-angle x-ray scattering (SAXS). The results indicate that extraction is strongly influenced by the Hofmeister effect, but the local liquid structure appears insensitive to anion kosmo-/chaotropic character. In contrast to similar extraction studies, the strength of the Hofmeister effect did not change according to the composition of the mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Stabilizing Liquids Using Interfacial Supramolecular Assemblies

Stabilizing liquids based on supramolecular assembly (non-covalent intermolecular interactions) has attracted significant interest, due to the increasing demand for soft, liquid-based devices where the shape of the liquid is far from the equilibrium spherical shape. The components comprising these interfacial assemblies must have sufficient binding energies to the interface to prevent their ejection from the interface when the assemblies are compressed. In this report we highlight recent advances in structuring liquids based on non-covalent intermolecular interactions. We describe some of the progress made that reveals structure–property relationships. In addition to treating advances, we discuss some of the limitations and provide a perspective on future directions to inspire further studies on structured liquids based on supramolecular assembly.

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

Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

We demonstrate a first-principles screening methodology as an effective tool to explore electrolyte formulations for the new generation of high energy density rechargeable batteries. We study the liquid structure and electronic properties in dilute electrolytes, high concentration electrolytes (HCE), and localized high concentration electrolytes (LHCE), with focus on electrolyte formulations based on lithium bis(fluorosulfonyl)imide (LiFSI), dimethyl carbonate (DMC), and bis(2,2,2-trifluoroethyl) ether (BTFE) as a diluent. We describe the solvation complexes in the dilute electrolyte and explore structural changes triggered by the increase in lithium salt concentration for HCEs and the diluent effects in LHCEs. In HCE formulations, there is a 4-fold coordination environment of lithium-ions as in the dilute electrolyte, but the number of lithium-ion interactions with O atoms from FSI- anions dominates. In these solutions, the ability of the FSI- anions to interact with multiple lithium-ions allows complex 3D network formation and influences the reductive/oxidative behavior of the electrolyte. Interestingly, in LHCEs, the BTFE diluent molecules do not change the 3D solution structure when diluting the HCE formulation from 5.49 to 3.83 M. However, there is a composition threshold where the structural and electronic behavior may change. We show that diluting the HCE electrolyte with BTFE down to 1.77 M breaks the three-dimensional solution structure into an island-like solvation complex. We relate these structural changes to the electronic properties of the electrolytes finding a causal relationship between the reductive/oxidative behavior and the lithium-oxygen interaction mechanisms in the solvated complexes. The coordination with lithium-ions lowers the electrolyte LUMO and HOMO levels: the higher is the number of interactions with lithium-ions, the more likely the solvent molecule, FSI- anion, or diluent molecule is to be reduced and the less likely it is to become oxidized. The evolution of the solvated ion structure in HCE and LHCE suggests a close connection to a corresponding change in the lithium-ion transport mechanisms for these electrolytes.

anions, molecules, oxygen, solvents, electrolytes↗
DOE OSTI2023

Structure-Driven Liquid Microjunction Surface-Sampling Probe Mass Spectrometry

The rhizosphere is the narrow region of soil surrounding the roots of plants that is influenced by root exudates, root secretions, and associated microbial communities. This region is crucial to plant growth and development and plays a critical role in nutrient uptake, disease resistance, and soil transformation. Understanding the function of exogenous compounds in the rhizosphere starts with determining the spatiotemporal distribution of these molecular components. Using liquid microjunction surface-sampling probe mass spectrometry (LMJ-SSP-MS) and microfluidic devices with attached microporous membranes enables in situ, nondisruptive, and nondestructive spatiotemporal measurement of exogenous compounds from plant roots. However, long imaging times (>2 h) can negatively affect plant heath and limit temporal studies. Here, we present a novel strategy to optimize the number and location of sampling sites on these microporous membrane-covered microfluidic devices. In conclusion, this novel, “structure-driven” sampling workflow takes into consideration the channel structure of the microfluidic device to maximize sampling from the channels and minimize acquisition time (~4× less time in some cases while providing similar chemical image accuracy), thus reducing stress on plants during in situ LMJ-SSP-MS analysis.

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

Shock-induced kinetics and cellular structures of liquid nitromethane detonation

Using a combination of high-speed diagnostics, optical pyrometry, velocimetry and video photography, we examine the spatiotemporal reaction kinetics of a prototypical high-energy explosive, liquid nitromethane (NM), as we drive this high explosive into detonation. The detonations were initiated by powerful shock waves whose durations (4 ns) were shorter than the characteristic time associated with the reaction (7 ns). Simple optical spectroscopy alone cannot characterize the kinetics with high time resolution because the reactants and products are flowing at a high velocity of ~6 km/s (6 µm/ns). Additionally, every detection volume behind the shock front contains material initiated over a range of times. High spatial resolution can be obtained by probing interfaces where the shock enters or breaks out of the NM. In addition, we obtain cellular patterns imprinted on the luminous shock front by the two-stage explosion in NM. These spatiotemporal patterns arise naturally as a result of the asymmetry produced by the moving shock front. In this way the shock front serves as a thin moving intrinsic optical gauge that reports and characterizes the two-stage NM explosion behind the front.

42 ENGINEERING↗
NASA NTRS1990

Electronic structure Fermi liquid theory of high T(sub c) superconductors: Comparison with experiments

For years, there has been controversy on whether the normal state of the Cu-oxide superconductors is a Fermi liquid or some other exotic ground state. However, some experimentalists are clarifying the nature of the normal state of the high T(sub c) superconductors by surmounting the experimental difficulties in producing clean, well characterized surfaces so as to obtain meaningful high resolved photoemission data, which agrees with earlier positron-annihilation experiments. The experimental work on high resolution angle resolved photoemission by Campuzano et al. and positron-annihilation studies by Smedskjaer et al. has verified the calculated Fermi surfaces in YBa2Cu3O7 superconductors and has provided evidence for the validity of the energy band approach. Similar good agreement was found for Bi2Sr2CaCu2O8 by Olson et al. As a Fermi liquid (metallic) nature of the normal state of the high T(sub c) superconductors becomes evident, these experimental observations have served to confirm the predictions of the local density functional calculations and hence the energy band approach as a valid natural starting point for further studies of their superconductivity.

Freeman, A. J.↗
DOE OSTI2026

Stabilization of Miscible Aqueous Phases via Diffusion‐Controlled Multifunctional Nanoparticle‐Ligand Complexation

Liquid‐in‐liquid structuring by harnessing miscible aqueous domains can be achieved by inducing thermodynamically defined phase separation using aqueous solutions of incompatible solutes, where immiscibility is dictated by the concentrations of the solutes. For instance, in aqueous two‐phase systems (ATPSs), the interfacial tension between the two different aqueous solutions is so small that it stabilizes the phase‐separated domains, but not their shape, thus falling short of designing tunable, robust structures. Here, we introduce a diffusion‐controlled strategy that enables liquid‐in‐liquid compartmentalization absent a thermodynamically defined interface or bulk liquid‐liquid phase separation using a barrier formed in situ at the initial contact boundary of an aqueous dispersion of multifunctional nanoparticles and a solution of multifunctional ligands in pure water or a water/alcohol mixture. The nanoparticles and ligands are entropically driven to disperse uniformly but interact at the initial contact boundary more rapidly than bulk mixing, forming a layer that establishes a barrier akin to a semi‐permeable membrane and allows the formation of tubular compartments. A wealth of opportunities is enabled by the proposed technique, where examples in separations, soft electronic devices, and ultralight porous electromagnetic shielding materials are shown.

cryogels↗
DOE OSTI2021

A deep learning interatomic potential developed for atomistic simulation of carbon materials

Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. As a result, the excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

36 MATERIALS SCIENCE↗