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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF{sub 4}] and [EMMIM][BF{sub 4}] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions

We clarify the role of the critical imidazolium C{sub (2)}H position (the central C between N atoms in the heterocycle) in the assembly motif of the [EMIM][BF{sub 4}] ionic liquid by analyzing the vibrational spectra of the bare EMIM{sup +} ion as well as that of the cationic [EMIM]{sub 2}[BF{sub 4}]{sup +} (EMIM{sup +} = 1-ethyl-3-methylimidazolium, C{sub 6}H{sub 11}N{sub 2}{sup +}) cluster. Vibrational spectra of the cold, mass-selected ions are obtained using cryogenic ion vibrational predissociation of weakly bound D{sub 2} molecules formed in a 10 K ion trap. The C{sub (2)}H behavior is isolated by following the evolution of key vibrational features when the C{sub (2)} hydrogen, the proposed binding location of the anion to the imidazolium ring, is replaced by either deuterium or a methyl group (i.e., in the EMMIM{sup +} analogue). Strong features in the ring CH stretching region of the bare ion are traced to Fermi resonances with overtones of lower frequency modes. Upon incorporation into the EMIM{sup +} ⋅ ⋅ ⋅ BF{sub 4}{sup −} ⋅ ⋅ ⋅ EMIM{sup +} ternary complex, the C{sub (2)}H oscillator strength is dramatically increased, accounting for the much more complicated patterns derived from the EMIM{sup +} ring CH stretches in the light isotopomer, which are strongly suppressed in the deuterated analogue. Further changes in the spectra that occur when the C{sub (2)}H is replaced by a methyl group are consistent with BF{sub 4}{sup −} attachment directly to the imidazolium ring in an arrangement that maximizes the electrostatic interaction between the molecular ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Breakup of a liquid rivulet falling over an inclined plate: Identification of a critical Weber number

Here, we have numerically investigated the breakup of a rivulet falling over a smooth inclined plate using the volume of fluid method. The breakup the rivulet is a complex phenomenon that is dictated by many factors, such as solvent properties, contact angle, inertia, plate inclination, etc. An extensive simulation campaign was conducted wherein these factors were systematically investigated. Regimes for a stable rivulet and an unstable rivulet that leads to the breakup and formation of a droplet are examined in terms of a critical value of the Weber number (We cr ) that delineates these regimes. The effect of plate inclination on the breakup of the rivulet shows that the critical Weber number decreases with increased inclination angle (θ) owing to higher liquid velocity. However, the effect is negligible beyond θ > 60°. The impact of solvent properties is characterized using the Kapitza number (Ka). Variation of We cr with Ka shows two trends depending on the Ka value of the solvent. Solvents with lower Ka values, corresponding to high viscosities and/or low surface tensions, show smaller values of the critical Weber number and the variation is linear. While solvents with higher Ka values exhibit higher values of the We cr and the variation in We cr is steep. This behavior is more pronounced with increasing contact angle. Higher contact angles promote rivulet breakup so that inertia must be higher to the breakup. As a result, a phenomenological scaling for a critical Weber number with the Kapitza number and contact angle is presented that can offer insight into rivulet breakup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface: A Case of Sodium Iodide

Studies of ion pairing at interfaces have been intensified recently because of their importance in many chemical reactive phenomena such as ion–ion interactions that are affected by interfaces and their influence on kinetic processes. In this study, we performed simulations to examine the thermodynamics and kinetics of small polarizable sodium iodide ions in the bulk and near the water liquid–vapor interface. Using classical transition state theory, we calculated the dissociation rates, and corrected them with transmission coefficients obtained from the reactive flux formalism and Grote-Hynes theory. Our results show that in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. Results on the relaxation time obtained using the reactive flux formalism and Grote-Hynes theory present an unequivocal picture that the interface suppresses ion dissociation. The effects of the use of molecular models on the ion interactions as well as the ion-pair configurations at the interface also are quantified and discussed. Acknowledgments This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

Dang, Liem X.↗
DOE OSTI2014

Monitoring and data quality assessment of the ATLAS liquid argon calorimeter

The liquid argon calorimeter is a key component of the ATLAS detector installed at the CERN Large Hadron Collider. The primary purpose of this calorimeter is the measurement of electron and photon kinematic properties. It also provides a crucial input for measuring jets and missing transverse momentum. An advanced data monitoring procedure was designed to quickly identify issues that would affect detector performance and ensure that only the best quality data are used for physics analysis. This article presents the validation procedure developed during the 2011 and 2012 LHC data-taking periods, in which more than 98% of the proton-proton luminosity recorded by ATLAS at a centre-of-mass energy of 7-8 TeV had calorimeter data quality suitable for physics analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Geometry-guided colloidal interactions and self-tiling of elastic dipoles formed by truncated pyramid particles in liquid crystals

The progress of realizing colloidal structures mimicking natural forms of organization in condensed matter is inherently limited by the availability of suitable colloidal building blocks. To enable new forms of crystalline and quasicrystalline self-organization of colloids, we develop truncated pyramidal particles that form nematic elastic dipoles with long-range electrostaticlike and geometry-guided low-symmetry short-range interactions. Using a combination of nonlinear optical imaging, laser tweezers, and video microscopy, we characterize colloidal pair interactions and demonstrate unusual forms of self-tiling of these particles into crystalline, quasicrystalline, and other arrays. Here, our findings are explained using an electrostatics analogy along with liquid crystal elasticity and symmetry breaking considerations, potentially expanding photonic and electro-optic applications of colloids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Disorder-Induced Mimicry of a Spin Liquid in YbMgGaO 4

In this study, we suggest that a randomization of the pseudo-dipolar interaction in the spin-orbit-generated low-energy Hamiltonian of YbMgGaO 4 due to an inhomogeneous charge environment from a natural mixing of Mg 2+ and Ga 3+ can give rise to orientational spin disorder and mimic a spin-liquid-like state. In the absence of such quenched disorder, 1/S and density matrix renormalization group calculations both show robust ordered states for the physically relevant phases of the model. Our scenario is consistent with the available experimental data and further experiments are proposed to support it.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Errata: “Switchable 1,8-diazabicycloundec-7-ene and 1-hexanol ionic liquid analyzed by liquid ToF-SIMS” [Surf. Sci. Spectra 23 , 9 (2016) ]

The identification of a number of mass peaks in the switchable ionic liquid (SWIL) observed in ToF-SIMS is updated based on the most likely chemical formation pathways. The revised identification better reflects the chemical interactions in the SWIL consisting of DBU, 1-hexanol and CO2. A companion paper illustrates the formation mechanism of these updated species is currently under review.

Yao, Juan↗
DOE OSTI2018

Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid

The energy functional of a novel electronic structure theory, OP-NSOFT, has as variables the natural spin orbitals (NSO) of the trial function and their joint occupation probabilities in the search for the ground state energy. When occupancy is restricted to the spin-paired NSOs of DOCI, the resulting theory, OP-NSOFT-0, scales as M 3 , with M the size of the one-electron basis set. Accurate results were obtained for small molecules, particularly near dissociation where single reference theories like DFT are inaccurate. The homogeneous electron liquid (HEL) could serve as a test bed of OP-NSOFT for condensed systems, but OP-NSOFT-0 reduces to the Hartree–Fock approximation for the HEL. Cooper pairing is introduced instead, both singlet pairing, OP-NOFT-Cs, and fully polarized triplet pairing, OP-NSOFT-Ct. The former yields 1/3 of the diffusion-Monte-Carlo correlation energy, the latter 1/2 to 1/3 with decreasing electron density for r s values between 1 and 10. Both yield the discontinuity in the single-particle occupation number required by the Luttinger theorem. Furthermore, two-state joint occupation probabilities illustrate the importance of electron–electron small-angle scattering in establishing electron correlation in the unpolarized HEL.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains

We used X-ray diffraction and molecular dynamics simulations to probe the structures of two families of ionic liquids containing oligoether tails on the cations. Imidazolium and pyrrolidinium bis(trifluoromethylsulfonyl)amide ILs with side chains ranging from 4 to 10 atoms in length, including both linear alkyl and oligo-ethylene oxide tails, were prepared. Furthermore, their physical properties, such as viscosity, conductivity and thermal profile, were measured and compared for systematic trends. Consistent with earlier literature, a single ether substituent substantially decreases the viscosity of pyrrolidinium and imidazolium ILs compared to their alkyl congeners. Remarkably, as the number of ether units in the pyrrolidinium ILs increases there is hardly any increase in the viscosity, in contrast to alkylpyrrolidinium ILs where the viscosity increases steadily with chain length. Viscosities of imidazolium ether ILs increase with chain length but always remain well below their alkyl congeners. To complement the experimentally determined properties, molecular dynamics simulations were run on the two ILs with the longest ether chains. Our results point to specific aspects that could be useful for researchers designing ILs for specific applications.

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

Dynamics of electrified liquid surface during plasma-liquid interaction

The research goal of this Department of Energy (DOE) Office of Fusion Energy Science (OFES) project was to investigate the electrified liquid surface dynamics using a shallow water model. The project was an extension of the Princeton Collaborative Research Facility (PCRF) project to work with Dr. Mikhail Shneider at Princeton University.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗