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Results for “Activity coefficient”

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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Isopiestic measurements of thermodynamic properties for the aqueous system LiBr–CaBr 2 –H 2 O at 373.15 K

In this study, the isopiestic molalities for the systems LiBr–H 2 O, CaBr 2 –H 2 O and LiBr–CaBr 2 –H 2 O were measured at 373.15 K with the isopiestic method using the Oak Ridge National Laboratory (ORNL) high–temperature gravimetric isopiestic apparatus. The osmotic coefficients were determined based on the lithium chloride and sodium chloride reference standards. The vapor pressure diagrams and osmotic coefficient diagrams at different mole fraction for LiBr were plotted. The calculated vapor pressure with water activities agree well with the experimental data. On the basis of Pitzer original and its extended model, the Pitzer binary parameters β (0) , β (1) C (0) and C (1) for the systems LiBr–H 2 O and CaBr 2 –H 2 O and mixing parameters of θ Li,Ca and ψ Li,Ca,Br were fitted with the measured osmotic coefficients. The calculated osmotic coefficients for systems LiBr–H 2 O and CaBr 2 –H 2 O agree well with the experimental data. The agreement between the calculated water activities and experimental results for the ternary system indicates that the parameters obtained in this work are reliable for water activity calculation. Finally, the thermodynamic data obtained in this study are essential for development of universal thermodynamic models for brine systems containing lithium bromide and calcium bromide.

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

Diffusion and mobility of atomic particles in a liquid

The diffusion coefficient of a test atom or molecule in a liquid is determined for the mechanism where the displacement of the test molecule results from the vibrations and motion of liquid molecules surrounding the test molecule and of the test particle itself. This leads to a random change in the coordinate of the test molecule, which eventually results in the diffusion motion of the test particle in space. Two models parameters of interaction of a particle and a liquid are used to find the activation energy of the diffusion process under consideration: the gas-kinetic cross section for scattering of test molecules in the parent gas and the Wigner–Seitz radius for test molecules. In the context of this approach, we have calculated the diffusion coefficient of atoms and molecules in water, where based on experimental data, we have constructed the dependence of the activation energy for the diffusion of test molecules in water on the interaction parameter and the temperature dependence for diffusion coefficient of atoms or molecules in water within the models considered. The statistically averaged difference of the activation energies for the diffusion coefficients of different test molecules in water that we have calculated based on each of the presented models does not exceed 10% of the diffusion coefficient itself. We have considered the diffusion of clusters in water and present the dependence of the diffusion coefficient on the cluster size. The accuracy of the presented formulas for the diffusion coefficient of atomic particles in water is estimated to be 50%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Atomic dynamics of metallic glass melts La 50 Ni 15 Al 35 and Ce 70 Cu 19 Al 11 studied by quasielastic neutron scattering

By employing quasielastic neutron scattering, we studied the atomic-scale relaxation dynamics and transport mechanism of La 50 Ni 15 Al 35 and Ce 70 Cu 19 Al 11 metallic glass melts in the temperature range of > 200K above their liquidus temperatures. The results show that both liquids exhibit stretched exponential relaxation and Arrhenius-type temperature dependence of the effective diffusion coefficient. The La 50 Ni 15 Al 35 melt exhibits an activation energy of 0.545 ± 0.008 eV and a stretching exponent ~0.77 to 0.86 in the studied temperature range; no change of activation energy, as suggested in previous reports, associated with liquid-liquid phase transition was observed. In contrast, the Ce 70 Cu 19 Al 11 melt exhibits larger diffusivity with a much smaller activation energy of 0.201±0.003eV and a smaller stretching exponent ~0.51 to 0.60, suggestive of more heterogeneous dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Micro-spectroscopic and freezing characterization of ice-nucleating particles collected in the marine boundary layer in the eastern North Atlantic

Abstract. Formation of atmospheric ice plays a crucial role in the microphysical evolution of mixed-phase and cirrus clouds and thus climate. How aerosol particles impact ice crystal formation by acting as ice-nucleating particles (INPs) is a subject of intense research activities. To improve understanding of atmospheric INPs, we examined daytime and nighttime particles collected during the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign conducted in summer 2017. Collected particles, representative of a remote marine environment, were investigated for their propensity to serve as INPs in the immersion freezing (IMF) and deposition ice nucleation (DIN) modes. The particle population was characterized by chemical imaging techniques such as computer-controlled scanning electron microscopy with energy-dispersive X-ray analysis (CCSEM/EDX) and scanning transmission X-ray microscopy with near-edge X-ray absorption fine-structure spectroscopy (STXM/NEXAFS). Four major particle-type classes were identified where internally mixed inorganic–organic particles make up the majority of the analyzed particles. Following ice nucleation experiments, individual INPs were identified and characterized by SEM/EDX. The identified INP types belong to the major particle-type classes consisting of fresh sea salt with organics or processed sea salt containing dust and sulfur with organics. Ice nucleation experiments show IMF events at temperatures as low as 231 K, including the subsaturated regime. DIN events were observed at lower temperatures of 210 to 231 K. IMF and DIN observations were analyzed with regard to activated INP fraction, ice-nucleation active site (INAS) densities, and a water activity-based immersion freezing model (ABIFM) yielding heterogeneous ice nucleation rate coefficients. Observed IMF and DIN events of ice formation and corresponding derived freezing rates demonstrate that the marine boundary layer aerosol particles can serve as INPs under typical mixed-phase and cirrus cloud conditions. The derived IMF and DIN parameterizations allow for implementation in cloud and climate models to evaluate predictive effects of atmospheric ice crystal formation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1976

The Correlation of Active and Passive Microwave Outputs for the Skylab S-193 Sensor

This paper presents the results of the correlation analysis of the Skylab S-193 13.9 GHz Radiometer/Scatterometer data. Computer analysis of the S-193 data shows more than 50 percent of the radiometer and scatterometer data are uncorrelated. The correlation coefficients computed for the data gathered over various ground scenes indicates the desirability of using both active and passive sensors for the determination of various Earth phenomena.

Krishen, K.↗
NASA NTRS1993

The correlation of active and passive microwave data for the Skylab S-193 sensor

This paper presents the results of the correlation analysis of the Skylab S-193 13.9 GHz Radiometer/Scatterometer data. Computer analysis of the S-193 data shows more than 50 percent of the radiometer and scatterometer data are uncorrelated. The correlation coefficients computed for the data gathered over various ground scenes indicates the desirability of using both active and passive sensors for the determination of various Earth phenomena.

Krishen, Kumar↗
DOE OSTI2024

Accelerated Zymonic Acid Formation from Pyruvic Acid at the Interface of Aqueous Nanodroplets

To explore the role of the liquid interface in mediating reactivity in small compartments, the formation kinetics of zymonic acid (ZA) is measured in submicron aerosols (average radius = 240 nm) using mass spectrometry. The formation of ZA, from a condensation reaction of two pyruvic acid (PA) molecules, proceeds over days in bulk solutions, while in submicron aerosols, it occurs in minutes. The experimental results are replicated in a kinetic model using an apparent interfacial reaction rate coefficient of krxn = (0.9 ± 0.2) × 10-3 M-1 s-1. The simulation reveals that surface activity of PA coupled with an enhanced interfacial reaction rate drives accelerated ZA formation in aerosols. Experimental and simulated results provide compelling evidence that the condensation reaction of PA occurs exclusively at the aerosol interface with a reaction rate coefficient that is enhanced by 4 orders of magnitude (∼104) relative to what is estimated for macroscale solutions.

Kim, Pyeongeun↗
NASA NTRS1974

Temperature dependence of emission measure in solar X-ray plasmas. 1: Non-flaring active regions

X-ray and ultraviolet line emission from hot, optically thin material forming coronal active regions on the sun may be described in terms of an emission measure distribution function, Phi (T). A relationship is developed between line flux and Phi (T), a theory which assumes that the electron density is a single-valued function of temperature. The sources of error involved in deriving Phi (T) from a set of line fluxes are examined in some detail. These include errors in atomic data (collisional excitation rates, assessment of other mechanisms for populating excited states of transitions, element abundances, ion concentrations, oscillator strengths) and errors in observed line fluxes arising from poorly - known instrumental responses. Two previous analyses are discussed in which Phi (T) for a non-flaring active region is derived. A least squares method of Batstone uses X-ray data of low statistical significance, a fact which appears to influence the results considerably. Two methods for finding Phi (T) ab initio are developed. The coefficients are evaluated by least squares. These two methods should have application not only to active-region plasmas, but also to hot, flare-produced plasmas.

Phillips, K. J. H.↗
DOE OSTI2025

Structural uncertainty assessment for low-Mach wall-resolved large-eddy simulations: Plane Channel and Periodic Hill Use Cases

A structural uncertainty assessment is provided for a set of wall-resolved large-eddy simulations (WRLES) using a turbulent channel flow (𝑅𝑒 𝜏 395) and a periodic hill in the turbulent regime (𝑅𝑒 𝑏 2800) validation suite. The standard one-equation subgrid scale turbulent kinetic energy model (𝑘 𝑠𝑔𝑠 ) using both a static and dynamic coefficient approach along with Wall Adapting Local Eddy Viscosity (WALE) are exercised. The 𝑘 𝑠𝑔𝑠 model activated in this study also allows for a correction that supports theoretical turbulent viscosity and total kinetic energy scaling (cubit and quadratic, respectively) in the near-wall regime. Channel and hill results showcase very good agreement between prediction and simulation for the WALE and the dynamic coefficient 𝑘 𝑠𝑔𝑠 model. The study also demonstrates that near-wall damping improves predictivity for the static coefficient 𝑘 𝑠𝑔𝑠 model, while proving an unnecessary additional contribution for the dynamic coefficient 𝑘 𝑠𝑔𝑠 model as near-wall scaling is naturally captured. Overall conclusions are that this suite of WRLES models are well suited for production usage in the Sierra-based low-Mach codes.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1997

Rotordynamic Instability Problems in High-Performance Turbomachinery 1996

The first rotordynamics workshop proceedings emphasized a feeling of uncertainty in predicting the stability of characteristics of high-performance turbomachinery. In the second workshop proceedings these uncertainties were reduced through programs established to systematically resolve problems, with emphasis on experimental validation of the forces that influence rotordynamics. In the third proceedings many programs for predicting or measuring forces and force coefficients in high-performance turbomachinery produced results. Data became available for designing new machines with enhanced stability characteristics or for upgrading existing machines. In the fourth proceedings there emerged trends towards a more unified view of rotordynamic instability problems and several encouraging new analytical developments. The fifth workshop supported the continuing trend toward a unified view with several new developments in the design and manufacture of new turbomachineries with enhanced stability characteristics along with new data and associated numerical/theoretical results. The sixth workshop report provided field experience and experimental results, and expanded the use of computational and control techniques with integration of damper, bearing, and eccentric seal operation results. The seventh workshop report provided field experiences, numerical, theoretical, and experimental results and control methods for seals, bearings, and dampers with some attention given to variable thermophysical properties and turbulence measurements, and introduction of two-phase flow results. In the present workshop, active magnetic bearings (AMB's) evolve into a new method of measuring rotordynamic coefficients with discussions on honeycomb seals, drop of magnetically supported rotors, seals, bearings and dampers with new data being reported. The intent of the workshop and this proceedings is to provide a continuing impetus for an understanding and resolution of these problems.

Source record↗
DOE OSTI2023

The Sluggish Diffusion of Cations in CeO 2 Probed through Molecular Dynamics and Metadynamics Simulations

Cation diffusion in fluorite‐structured CeO 2 , though far slower than anion diffusion, is an important, high‐temperature process because it governs diverse fabrication and degradation phenomena. Herein, cation diffusion is studied by means of classical molecular dynamics and metadynamics simulations. Three different mechanisms are examined: migration involving an isolated cerium vacancy, migration involving a cerium vacancy in a defect associate with an oxygen vacancy, and migration involving a cation divacancy. For each mechanism, defect diffusion coefficients are calculated as a function of temperature, from which the respective activation enthalpy of defect migration is obtained. Through comparisons with experimental cation diffusion data (specifically, of the absolute magnitude of the cation diffusivity as well as its activation enthalpy), it is concluded that cation diffusion takes place predominantly neither by isolated vacancies nor by cation vacancy–oxygen vacancy associates but by cation divacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A comprehensive study of the radiative properties of NO—a first step toward a complete air opacity

Here, in this paper we propose a methodology to calculate the radiative properties of the diatomic molecular constituents of air, and utilize the present approach to model the radiative properties of nitrogen monoxide, NO. We also investigate the important physics involved in calculating accurate radiative quantities for air, such as the Planck and Rosseland mean opacities, and emission and absorption coefficients, as well as the couplings accounted for in rovibrational calculations. Complete active space self-consistent field multi-reference configuration interaction (CAS-MRCI) calculations were performed in order to model the NO X 2 Π, a 4 Π, b 4 Σ - , 1 2 Σ + , 2 2 Σ + , 3 2 Σ + , G 2 Σ - , B' 2 Δ, (C, B) 2 2 Π, (H', L) 3 2 Π, and 1 2 Φ adiabatic states, and calculate the respective molecular data. The γ X 2 Π - A 2 Σ + , ε X 2 Π - D 2 Σ + , β' X 2 Π - B' 2 Δ, '11 000 Å' A 2 Σ + - D 2 Σ + , 'infrared' X 2 Π - X 2 Π and X 2 Π - (C, B) 2 2 Π (δ and β) band systems are investigated in monochromatic spectra calculations, as well as the Ogawa a 4 Π - b 4 Σ - band and several other band systems. Several conclusions are drawn, such as the importance of including the Ogawa band, which has not been included in previous air radiative models or comprehensive line-list calculations, as well as the importance of performing coupled rovibrational line-list calculations in order to accurately calculate the Rosseland means. We also found that the additional band systems modeled here contribute significantly to the total Planck and Rosseland means.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Absorption and diffusion of oxygen in the Ti{sub 3}Al alloy

The absorption and diffusion of oxygen in the Ti{sub 3}Al alloy are studied by the projector augmented wave within the density functional theory. The highest absorption energies are shown to correspond to the sites in the octahedra formed by six titanium atoms, and the presence of aluminum in the nearest neighbors leads to a substantial decrease in the binding energy of oxygen in the alloy by approximately 1.5 eV. The energy barriers of oxygen diffusion between various interstices in the crystal lattice of the alloy are estimated, and the preferred migration paths in the (0001) plane and the [0001] direction are determined. It is found that the migration barrier from the most preferred octahedral O1 site to distorted tetrahedral Ti-site (2.42 eV) is a key barrier and limits the oxygen diffusion in the alloy. The calculated temperature diffusion coefficient of oxygen in the Ti{sub 3}Al alloy and the activation energies determined in two directions agree with the experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Diffusion-Controlled growth of Ge nanocrystals in SiO{sub 2} films under conditions of ion synthesis at high pressure

The growth of Ge nanocrystals in SiO{sub 2} films is studied in relation to the dose of implanted Ge{sup +} ions and the annealing temperature at a pressure of 12 kbar. It is established that the dependences of the nanocrystal dimensions on the content of Ge atoms and the annealing time are described by the corresponding root functions. The nanocrystal radius squared is an exponential function of the inverse temperature. The dependences correspond to the model of the diffusion-controlled mechanism of nanocrystal growth. From the temperature dependence of the nanocrystal dimensions, the diffusion coefficient of Ge in SiO{sub 2} at a pressure of 12 kbar is determined: D = 1.1 × 10{sup –10} exp(–1.43/kT). An increase in the diffusion coefficient of Ge under pressure is attributed to the change in the activation volume of the formation and migration of point defects. Evidence in favor of the interstitial mechanism of the diffusion of Ge atoms to nanocrystal nuclei in SiO{sub 2} is reported.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High flux boiling heat transfer enhancement using triangle shaped vertical walls in two-phase microchannel heat exchangers

Two-phase heat exchangers allow heat loads to be dissipated with lower fluid flow rates without inducing thermal gradients, and high surface area microchannels further reduce the thermal resistance of these heat exchangers. However, there are many practical limits that prevent widespread use of two-phase microchannel heat exchangers. Many authors have looked to address these practical limits by treating the channel floors or creating artificial nucleation sites. Few works look to enhance heat transfer in the walls of channels with hydraulic diameters below 200 μm. This work is aimed at increasing the efficacy of high aspect ratio silicon microchannels that use R134a as the working fluid. The 125 parallel channels are 40 μm wide, 200 μm deep, and 2 mm long and contain a 15 μm wide, 150 μm long restriction at each inlet. The thermal resistance and dryout characteristics of traditional, plain-walled channels are compared to channels with 2 area enhancement patterns each of which increases the area available for heat transfer by 41%. Furthermore, a resistance to dryout is seen in both area-enhanced test sections, and a 15.5% reduction in thermal resistance is shown for the area-enhanced part with a 6 μm triangular pitch. Only a 7.8% performance increase is seen in the test section with a 3 μm pitch. Both area enhancement patterns induce an average 27% increase in pressure drop for all tests. Heat transfer characteristics are solved for using a finite element analysis (FEA) model. By examining heat transfer coefficients and local heat fluxes, it is postulated that the area enhancement reduces heat transfer coefficients and the performance increase is caused by increasing the number of active nucleation sites.

42 ENGINEERING↗
DOE OSTI2024

Electronic 1/f noise as a probe of dimensional effects on spin-glass dynamics

Over the past decade, spin-glass simulations have improved to the point that they now access time- and length-scales comparable to experiments at the mesoscale. A recent series of thin-film field-cooled/zero-field-cooled magnetization (FC/ZFC) experiments demonstrated activated spin dynamics, with a temperature-independent activation energy proportional to the logarithm of the film thickness and with coefficients in remarkable agreement with the simulation. These measurements require the application of small magnetic fields, which has been shown to affect the spin-glass energy landscape. Measurements of the 1/f noise in metallic spin-glasses have been previously shown to be a sensitive probe of the spin dynamics, and the measurements can be made without applying a magnetic field. In this mini-review, we review these techniques and discuss how transport measurements can fit into the current landscape of spin-glass measurements. We compare previous measurements to more recent measurements on similar films, made with ostensibly different cooling protocols, and compare both the previous and recent measurements to the magnetometry. The transport measurements—taken over a wider range of temperature than magnetometry—suggest that the maximum spin-glass energy barrier height is temperature-dependent, not fixed, possibly due to two-dimensional dynamics. We discuss this possibility, along with future measurements, which may be able to resolve this mystery.

1/f noise↗