Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “complex mixtures”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32

The Gaseous Explosive Reaction : A Study of the Kinetics of Composite Fuels

This report deals with the results of a series of studies of the kinetics of gaseous explosive reactions where the fuel under observation, instead of being a simple gas, is a known mixture of simple gases. In the practical application of the gaseous explosive reaction as a source of power in the gas engine, the fuels employed are composite, with characteristics that are apt to be due to the characteristics of their components and hence may be somewhat complex. The simplest problem that could be proposed in an investigation either of the thermodynamics or kinetics of the gaseous explosive reaction of a composite fuel would seem to be a separate study of the reaction characteristics of each component of the fuel and then a study of the reaction characteristics of the various known mixtures of those components forming composite fuels more and more complex. (author)

Stevens, F W↗

Effects of mechanically alloying Al 2 O 3 and Y 2 O 3 additives on the liquid phase sintering behavior and properties of SiC

In order to improve the sintering of SiC, mixtures of Al 2 O 3 and Y 2 O 3 powders are commonly included as sintering additives. The aim of this work was to use mechanically alloyed Al 2 O 3 –Y 2 O 3 mixtures as sintering additives to promote liquid phase sintering of SiC using spark plasma sintering. The results showed that milling reduced the particle size of the powders and led to the formation of complex oxide phases (YAP, YAM, and YAG) at low temperatures. As the ball milling time increased, the mass loss of specimens sintered with mechanically alloyed Al 2 O 3 –Y 2 O 3 mixtures decreased, and accordingly the relative density increased. However, the hardness and flexural strength of sintered SiC specimens first increased and then decreased. Because the specimens prepared with oxides milled for a long time contained too much YAG/YAP and accordingly too much liquid at sintering temperature. This negatively affected the mechanical properties of the SiC specimens because of the increased volume of the complex oxide phases, which have inferior mechanical properties to SiC, in the sintered specimens. In conclusion, when the ball milling time was 6h, the hardness (24.02 GPa) and flexural strength (655.61 MPa) of the SiC specimens reached maximum values.

36 MATERIALS SCIENCE↗

Forced convection heat transfer to air/water vapor mixtures

Heat transfer coefficients were measured using both dry and humid air in the same forced convection cooling scheme and were compared using appropriate nondimensional parameters (Nusselt, Prandtl and Reynolds numbers). A forced convection scheme with a complex flow field, two dimensional arrays of circular jets with crossflow, was utilized with humidity ratios (mass ratio of water vapor to air) up to 0.23. The dynamic viscosity, thermal conductivity and specific heat of air, steam and air/steam mixtures are examined. Methods for determining gaseous mixture properties from the properties of their pure components are reviewed as well as methods for determining these properties with good confidence. The need for more experimentally determined property data for humid air is discussed. It is concluded that dimensionless forms of forced convection heat transfer data and empirical correlations based on measurements with dry air may be applied to conditions involving humid air with the same confidence as for the dry air case itself, provided that the thermophysical properties of the humid air mixtures are known with the same confidence as their dry air counterparts.

Richards, D. R.↗

Effect of grafting density on the two-dimensional assembly of nanoparticles

Employing grazing-incidence small-angle X-ray scattering (GISAXS) and X-ray reflectivity (XRR), we demonstrate that films composed of polyethylene glycol (PEG)-grafted silver nanoparticles (AgNPs) and gold nanoparticles (AuNPs), as well as their binary mixtures, form highly stable hexagonal structures at the vapor–liquid interface. These nanoparticles exhibit remarkable stability under varying environmental conditions, including changes in pH, mixing concentration, and PEG chain length. Short-chain PEG grafting produces dense, well-ordered films, while longer chains produce more complex, less dense quasi-bilayer structures. AuNPs exhibit higher grafting densities than AgNPs, leading to more ordered in-plane arrangements. In binary mixtures, AuNPs dominate the population at the surface, while AgNPs integrate into the system, expanding the lattice without forming a distinct binary superstructure. In conclusion, these results offer valuable insights into the structural behavior of PEG-grafted nanoparticles and provide a foundation for optimizing binary nanoparticle assemblies for advanced nanotechnology applications.

36 MATERIALS SCIENCE↗

The Cauchy Problem for Boltzmann Bi-linear Systems: The Mixing of Monatomic and Polyatomic Gases

Abstract From a unified vision of vector valued solutions in weighted Banach spaces, this paper establishes the existence and uniqueness for space homogeneous Boltzmann bi-linear systems with conservative collisional forms arising in complex gas dynamical structures. This broader vision is directly applied to dilute multi-component gas mixtures composed of both monatomic and polyatomic gases. Such models can be viewed as extensions of scalar Boltzmann binary elastic flows, as much as monatomic gas mixtures with disparate masses and single polyatomic gases, providing a unified approach for vector valued solutions in weighted Banach spaces. Novel aspects of this work include developing the extension of a general ODE theory in vector valued weighted Banach spaces, precise lower bounds for the collision frequency in terms of the weighted Banach norm, energy identities, angular or compact manifold averaging lemmas which provide coerciveness resulting into global in time stability, a new combinatorics estimate for p -binomial forms producing sharper estimates for the k -moments of bi-linear collisional forms. These techniques enable the Cauchy problem improvement that resolves the model with initial data corresponding to strictly positive and bounded initial vector valued mass and total energy, in addition to only a $$2^+$$ 2 + moment determined by the hard potential rates discrepancy, a result comparable in generality to the classical Cauchy theory of the scalar homogeneous Boltzmann equation.

Physics↗

Simulation of gas mixture dynamics in a pipeline network using explicit staggered-grid discretization

Here we develop an explicit staggered finite difference discretization scheme for simulating the transport of highly heterogeneous gas mixtures through pipeline networks. This study is motivated by the proposed blending of hydrogen into natural gas pipelines to reduce end use carbon emissions while using existing pipeline systems throughout their planned lifetimes. Our computational method accommodates an arbitrary number of constituent gases with very different physical properties that may be injected into a network with significant spatiotemporal variation. In this setting, the gas flow physics are highly location- and time- dependent, so that local composition and nodal mixing must be accounted for. The resulting conservation laws are formulated in terms of pressure, partial densities and flows, and volumetric and mass fractions of the constituents. We include non-ideal equations of state that employ linear approximations of gas compressibility factors, so that the pressure dynamics propagate locally according to a variable wave speed that depends on mixture composition and density. We derive compatibility relationships for network edge boundary values that are more complex than for a homogeneous gas. The simulation method is evaluated on initial boundary value problems for a single pipe and a small network, is cross-validated with a lumped element simulation, and used to demonstrate a local monitoring and control policy for maintaining allowable concentration levels.

97 MATHEMATICS AND COMPUTING↗

Insights into Sustainable Nitrogen Fixation by Gas-phase Spectroscopic Measurements and Global Modeling of Reaction Intermediates in Humid Nitrogen Plasma

In this article, there is growing interest in reacting molecular nitrogen and water to sustainably synthesize fixed forms of nitrogen such as ammonia. In particular, low-temperature plasmas can activate these relatively inert feedstocks at or near room temperature without a catalyst. However, because of the enhanced reactivity and nonequilibrium chemistry, a diverse range of products is formed, and the underlying reaction mechanisms are exceedingly complex. In this work, we studied a simplified reactor consisting of a gaseous plasma containing controlled mixtures of nitrogen gas and water vapor. Densities of key chemical species such as N, H, OH, NH, and NO were measured by emission and laser-based spectroscopy as a function of the relative humidity. A global model was constructed and the reaction network was validated by comparing calculated species densities with experiments. We discover that N, a key initial intermediate for ammonia, strongly decreases in the presence of water vapor, and as a result, ammonia formation becomes limited at high relative humidity. This decrease is surprisingly not because N itself reacts, but because one of its main sources, an excited molecular nitrogen state, is reacted away. In addition, oxidation pathways for nitrogen, which lead to NO and related products, are found to be favored over reduction pathways because the corresponding reverse reactions are less significant. Together, this understanding helps explain previously reported observations of selectivity toward nitrogen oxides over ammonia, particularly at higher relative humidities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microgravity combustion of dust clouds: Quenching distance measurements

The current level of physical understanding of dust combustion phenomena is still in a rudimentary state compared with the understanding of gas combustion processes. The reason for such a lack of fundamental understanding is partially based on the complexity of multiphase combustion and the enormous diversity of chemical-physical properties of heterogeneous combustible mixtures but is largely due to difficulties in the experimental investigation of dust combustion. The influence of gravity on a dust suspension is the main reason. First of all, when particulates (either solid particles or liquid droplets) with a characteristic size of the order of tens of microns are suspended, they rapidly settle in the gravitational field. To maintain a particulate suspension for a time duration adequate to carry out combustion experiments invariably requires continuous convection of particulates at or in excess of the gravitational settling velocity. Of necessity, this makes the experiments turbulent in character and makes it impossible to study laminar dust flames. For particle sizes of the order of microns a stable laminar dust flow can be maintained only for relatively small dust concentrations (e.g., for low fuel equivalence ratios) at normal gravity conditions. High dust loading leads to gravitational instability of the dust cloud and to the formation of recirculation cells in a dust suspension in a confined volume, or to the rapid sedimentation of the dense dust cloud as a whole in an unconfined volume. In addition, many important solid fuels such as low volatile coal, carbon, and boron have low laminar flame speeds (of the order of several centimeters per second). Gravitational convection that occurs in combustion products due to the buoyancy forces disrupts low speed dust flames and, therefore, makes observation of such flames at normal gravity impossible. The only way to carry out 'clean' fundamental experiments in dust combustion over a wide range of dust cloud parameters is in a gravity-free environment. Access to the microgravity environment provided by the use of large-scale drop towers, parabolic flights of aircraft and rockets, and shuttle and space station orbits has permitted now to proceed with a systematic program of dust combustion microgravity research. For example, the NASA-Lewis drop tower and a Lear jet parabolic flight aircraft were used by Ross et al. and by Berlad and Tangirala for experiments with Iycopodium/air mixtures. The Japan Microgravity Center drop shaft (JAMIC) where a microgravity condition of 10(exp -4) g for 10 s is available, was recently used by Kobayashi, Niioka et al. for measuring flame propagation velocities in polymethyl methacrylate dust/air suspensions. Microgravity dust combustion experiments were started at McGill University in the early 90's under the sponsorship of the Canadian Space Agency. Several generations of dust combustion platforms permitting dust combustion microgravity experiments to be carried out on board a parabolic flight aircraft (KC-135, NASA) have been designed and tested. The experimental data and experience gained from this research allowed us to design and build in a current phase of this program the microgravity apparatus for the visual observation of freely propagating constant pressure laminar dust flames. Quenching distances in aluminum dust suspensions have been measured in a wide range of dust cloud parameters in ground-based experiments and in recent microgravity experiments (KC-135 parabolic flights, Houston, February 1995).

Goroshin, S.↗

Water Ice Clouds and Dust in the Martian Atmosphere Observed by Mars Climate Sounder

The water ice clouds are primarily controlled by the temperature structure and form at the water condensation level. Clouds in all regions presented show day/night differences. Cloud altitude varies between night and day in the SPH and tropics: (1) NPH water ice opacity is greater at night than day at some seasons (2) The diurnal thermal tide controls the daily variability. (3) Strong day/night changes indicate that the amount of gas in the atmosphere varies significantly. See significant mixtures of dust and ice at the same altitude planet-wide (1) Points to a complex radiative and thermal balance between dust heating (in the visible) and ice heating or cooling in the infrared. Aerosol layering: (1) Early seasons reveal a zonally banded spatial distribution (2) Some localized longitudinal structure of aerosol layers (3) Later seasons show no consistent large scale organization

Mars Climate Sounder (MCS) instrument↗

Temporal changes in endmember abundances, liquid water and water vapor over vegetation at Jasper Ridge

Imaging spectrometry offers a new way of deriving ecological information about vegetation communities from remote sensing. Applications include derivation of canopy chemistry, measurement of column atmospheric water vapor and liquid water, improved detectability of materials, more accurate estimation of green vegetation cover and discrimination of spectrally distinct green leaf, non-photosynthetic vegetation (NPV: litter, wood, bark, etc.) and shade spectra associated with different vegetation communities. Much of our emphasis has been on interpreting Airborne Visible/Infrared Imaging Spectrometry (AVIRIS) data spectral mixtures. Two approaches have been used, simple models, where the data are treated as a mixture of 3 to 4 laboratory/field measured spectra, known as reference endmembers (EM's), applied uniformly to the whole image, to more complex models where both the number of EM's and the types of EM's vary on a per-pixel basis. Where simple models are applied, materials, such as NPV, which are spectrally similar to soils, can be discriminated on the basis of residual spectra. One key aspect is that the data are calibrated to reflectance and modeled as mixtures of reference EM's, permitting temporal comparison of EM fractions, independent of scene location or data type. In previous studies the calibration was performed using a modified-empirical line calibration, assuming a uniform atmosphere across the scene. In this study, a Modtran-based calibration approach was used to map liquid water and atmospheric water vapor and retrieve surface reflectance from three AVIRIS scenes acquired in 1992 over the Jasper Ridge Biological Preserve. The data were acquired on June 2nd, September 4th and October 6th. Reflectance images were analyzed as spectral mixtures of reference EM's using a simple 4 EM model. Atmospheric water vapor derived from Modtran was compared to elevation, and community type. Liquid water was compare to the abundance of NPV, Shade and Green Vegetation (VG) for select sites to determine whether a relationship existed, and under what conditions the relationship broke down. Temporal trends in endmember fractions, liquid water and atmospheric water vapor were investigated also. The combination of spectral mixture analysis and the Modtran based atmospheric/liquid water models was used to develop a unique vegetation community description.

Roberts, Dar A.↗

HIGH-FIDELITY SIMULATION OF SOOT FORMATION AND THERMAL RADIATION IN A LABORATORY-SCALE RICH-QUENCH-LEAN BURNER

High-fidelity simulations of a swirl-stabilized turbulent spray flame in a laboratory-scale aero-combustor have been performed to evaluate the predictability of state-of-the-art models in capturing soot formation. The simulations employ a complex chemical mechanism developed for Jet-A with PAH chemistry, coupled with the Hybrid Method of Moments (HMOM) soot model, and a Lagrangian dilute spray model for the fuel injection. Two simulations are performed to compare the results when thermal radiation is neglected or included in the solution with a mean spectral model. Modeling closures for the soot differential diffusion effects in mixture fraction space, as well as turbulence-radiation interaction are also evaluated using the data generated by the simulations. Given the degree of complexity of the simulation, the results showed good agreement with experimental measurements of the spatial distribution of the soot volume fraction ensemble average. A closer agreement with the experiment is observed when thermal radiation is included in the solution. Thermal radiation is observed to reduce the flame temperature and increase the flame intermittency, denoted by the increase in the temperature standard deviation in mixture fraction space. The reduction in temperature also leads to a reduction in PAH production and soot volume fraction. Turbulence is observed to have different effects on radiative emission depending on the mixture fraction. Turbulent scalar fluctuations significantly enhance radiative emission in fuel lean mixtures and can also play a role for fuel rich conditions. The statistical description of the turbulence-radiation interaction, previously proposed in the literature, was observed to correctly reproduce the high-fidelity results. Model coefficients were provided for swirl-stabilized flames. The soot differential diffusion model, previously proposed in the literature, based on the residual between the exact term and its model approximation, was also evaluated. The residual correction term further improved the agreement with exact differential diffusion term evaluated with the high-fidelity simulation data in mixture fraction space. The results suggest that the effective turbulent Lewis number can be equal to unity in simulations of turbulent non-premixed recirculating flames.

Soriano, Bruno [Sandia National Laboratories (SNL)↗

Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Nguyen, Manh Thuong↗

Understanding protein-complex assembly through grand canonical maximum entropy modeling

Inside a cell, heterotypic proteins assemble in inhomogeneous, crowded systems where the abundance of these proteins vary with cell types. While some protein complexes form putative structures that can be visualized with imaging, there are far more protein complexes that are yet to be solved because of their dynamic associations with one another. Nevertheless, it is possible to infer these protein complexes through a physical model. However, it is often not clear to physicists what kind of data from biology is necessary for such a modeling endeavor. Here, we aim to model these clusters of coarse-grained protein assemblies from multiple subunits through the constraints of interactions among the subunits and the chemical potential of each subunit. We obtained the constraints on the interactions among subunits from the known protein structures. We inferred the chemical potential that dictates the particle number distribution of each protein subunit from the knowledge of protein abundance from experimental data. Guided by the maximum entropy principle, we formulated an inverse statistical mechanical method to infer the distribution of particle numbers from the data of protein abundance as chemical potentials for a grand canonical multicomponent mixture. Using grand canonical Monte Carlo simulations, we captured a distribution of high-order clusters in a protein complex of succinate dehydrogenase with four known subunits. The complexity of hierarchical clusters varies with the relative protein abundance of each subunit in distinctive cell types such as lung, heart, and brain. When the crowding content increases, we observed that crowding stabilizes emergent clusters that do not exist in dilute conditions. We, therefore, proposed a testable hypothesis that the hierarchical complexity of protein clusters on a molecular scale is a plausible biomarker of predicting the phenotypes of a cell.

59 BASIC BIOLOGICAL SCIENCES↗

A Novel Approach for Modeling Chemical Reaction in Generalized Fluid System Simulation Program

The Generalized Fluid System Simulation Program (GFSSP) is a computer code developed at NASA Marshall Space Flight Center for analyzing steady state and transient flow rates, pressures, temperatures, and concentrations in a complex flow network. The code, which performs system level simulation, can handle compressible and incompressible flows as well as phase change and mixture thermodynamics. Thermodynamic and thermophysical property programs, GASP, WASP and GASPAK provide the necessary data for fluids such as helium, methane, neon, nitrogen, carbon monoxide, oxygen, argon, carbon dioxide, fluorine, hydrogen, water, a hydrogen, isobutane, butane, deuterium, ethane, ethylene, hydrogen sulfide, krypton, propane, xenon, several refrigerants, nitrogen trifluoride and ammonia. The program which was developed out of need for an easy to use system level simulation tool for complex flow networks, has been used for the following purposes to name a few: Space Shuttle Main Engine (SSME) High Pressure Oxidizer Turbopump Secondary Flow Circuits, Axial Thrust Balance of the Fastrac Engine Turbopump, Pressurized Propellant Feed System for the Propulsion Test Article at Stennis Space Center, X-34 Main Propulsion System, X-33 Reaction Control System and Thermal Protection System, and International Space Station Environmental Control and Life Support System design. There has been an increasing demand for implementing a combustion simulation capability into GFSSP in order to increase its system level simulation capability of a liquid rocket propulsion system starting from the propellant tanks up to the thruster nozzle for spacecraft as well as launch vehicles. The present work was undertaken for addressing this need. The chemical equilibrium equations derived from the second law of thermodynamics and the energy conservation equation derived from the first law of thermodynamics are solved simultaneously by a Newton-Raphson method. The numerical scheme was implemented as a User Subroutine in GFSSP.

Sozen, Mehmet↗

Performance of concrete under accelerated physical salt attack and carbonation

Conventional testing of physical salt attack (PSA) on concrete does not consider concomitant factors that may exist in service and alter the mechanisms and kinetics of PSA. This study adopted a combined testing approach where concrete was concurrently investigated under accelerated PSA and carbonation, simulating elements serving in heavy traffic and industrial zones, while implementing ambient conditions similar to that in geographic locations with previous cases of PSA. Based on the tested mixture design parameters [water-to-binder ratio, cement type, and supplementary cementitious materials], potential performance improvement and risks were identified. Thermal, mineralogical, and microscopy analyses elucidated the co-occurrence of complex degradation processes in concrete subjected to accelerated PSA and carbonation, which were distinctive from that induced by the single-factor PSA exposure. The synoptic results from this study may informatively improve guidance on mixture design of concrete when dual exposure to PSA and carbonation is expected in the field.

36 MATERIALS SCIENCE↗

Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation

Here we present a mechanistic model of carbon nucleation and growth from a fluid at elevated temperature (T) and pressure conditions, typical of those found in the shallow Earth’s lithosphere. Our model uses a replica exchange reactive molecular dynamics framework in which molecular configurations are swapped between adjacent T replica at regular intervals according to underlying statistical mechanics. This framework allows predicting complex molecular structures and thermodynamics while remaining computationally efficient. Here we simulate the reactivity of an unstable mixture of CO 2 and CH 4 at 1000 K and 1 GPa. We find that the path to thermodynamic equilibrium is initially entropy-driven, producing a diversity of short-lived species, including various alcohols with intermediate carbon oxidation states. Cyclic and polycyclic radicals that are sometimes resonance-stabilized form next and set the stage for carbon nucleation. The carbon exsolution process releases abundant water, is exothermic and starts with the nucleation of a large aggregate of hydrogenated graphene flakes from covalently bonded polycyclic units. The carbon backbone of this nucleus subsequently grows into a hydrogen-depleted fullerene-like structure, before evolving toward a partially bilayered graphene layer. Overall, our results show that the mechanism of graphitic C formation is certainly not bimolecular, and that it may involve a combination of key condensation and radical chain reactions. This will help understand the isotopic, and reactive characteristics of carbon-bearing fluids during their upward transit through the Earth’s mantle and crust. Moreover, the mechanistic insights outlined here present intriguing similarities with the process of soot and interstellar dust formation, which suggests that the widespread distribution of abiotic polyaromatic and graphitic material on Earth and beyond may reflect the prevalence of a fundamental chemical pathway.

58 GEOSCIENCES↗

Structurally Driven Selective Adsorption of Hydrocarbons by Metal Substitution in Isostructural Rare-Earth Metal–Organic Frameworks

The design and realization of highly selective nanoporous materials are necessary to target critical separations across industries. By leveraging pore size, pore shape, and linker functionalization, the design of nanoporous solid adsorbents will enable the rapid production of energy efficient separation materials for high-value gas mixtures. This study uses a combination of modeling, synthesis, and gas adsorption testing to investigate a new class of small-pore isostructural rare-earth (RE) 2,5-dihydroxyterephthalic acid (DOBDC) metal–organic frameworks (MOFs) (RE: Pr-, Gd-, Er-, Yb; DOBDC = 2,5-dihydroxyterephthalic acid) and their adsorption selectivity for acetylene/ethylene mixtures. Density functional theory simulations identified that selective binding of acetylene over ethylene in the Gd-, Er-, and Yb-DOBDC MOFs was due to hydrogen-bonding between acetylene and the linker hydroxyl. Adsorption experiments validated the computational results by identifying mechanisms that control the acetylene/ethylene adsorption selectivity and high acetylene adsorption. Furthermore, dynamic column breakthrough experiments with the Gd-DOBDC MOF validated the simulations and indicated that ethylene can be separated from acetylene in a mixture containing 1 vol % acetylene and 39 vol % ethylene (balance argon). In conclusion, the results highlight the complexity of gas binding in functional porous materials and how combining modeling and experiment enables a fundamental understanding of gas–framework interactions that can be leveraged for the design of future separation materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗