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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Numerical analysis of bipropellant combustion in orbit maneuvering vehicle thrust chamber

The combustion and aerodynamic processes of liquid-liquid bipropellant; monomethylhydrazine and nitrogen tetroxide in the combustion chamber of a variable thrust engine (VTE) have been examined to assess the flow structure, combustion characteristics, and wall heat transfer under the simulated engine operations at two power levels. The Generalized Elliptic Multi-phase flow with Chemical reaction, Heat transfer and Interfacial Processes (GEM-CHIP) code and the Bipropellant Combustion (BICOMB) code, which is the GEMCHIP algorithm reformulated in the frame work of a body fitted coordinate system, have been used for the numerical study. Combustion flow structure with non-premixed type injection that simulates the impingement type injector is predicted and the results are compared with that of the premixed injector.

Chiu, H. H.↗
NASA NTRS1971

Optimization of life support systems and their systems reliability

The identification, analysis, and optimization of life support systems and subsystems have been investigated. For each system or subsystem that has been considered, the procedure involves the establishment of a set of system equations (or mathematical model) based on theory and experimental evidences; the analysis and simulation of the model; the optimization of the operation, control, and reliability; analysis of sensitivity of the system based on the model; and, if possible, experimental verification of the theoretical and computational results. Research activities include: (1) modeling of air flow in a confined space; (2) review of several different gas-liquid contactors utilizing centrifugal force: (3) review of carbon dioxide reduction contactors in space vehicles and other enclosed structures: (4) application of modern optimal control theory to environmental control of confined spaces; (5) optimal control of class of nonlinear diffusional distributed parameter systems: (6) optimization of system reliability of life support systems and sub-systems: (7) modeling, simulation and optimal control of the human thermal system: and (8) analysis and optimization of the water-vapor eletrolysis cell.

Fan, L. T.↗
NASA NTRS1997

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

NASA Center ARC↗
DOE OSTI2024

Calibration of the 2-Phase Bubble Tracking Model for Liquid Mercury Target Simulation with Machine Learning Surrogate Models

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory is one of the most powerful accelerator-driven neutron sources in the world. The intense protons strike on SNS's mercury target to provide bright neutron beams, which also leads to severe fluid-structure interactions inside the target. Prediction of resultant loading on the target is difficult particularly when helium gas is injected into mercury to reduce the loading and mitigate the pitting damage on vessel walls. A 2-phase material model that incorporates the Rayleigh-Plesset (R-P) model is expected to address this multi-physics problem. However, several uncertain parameters in the R-P model require intensive simulations to determine their optimal values. With the help of machine learning and the measured target strain, we have studied the major uncertain parameters in this R-P model and developed a framework to identify optimal parameters that significantly reduce the discrepancy between simulations and experimental strains. The preliminary results show the possibility of using this mercury/helium mixture and surrogate models to predict a better match of target strain response when the helium gas is injected.

Lin, Lianshan↗
DOE OSTI2019

Supercluster-coupled crystal growth in metallic glass forming liquids

While common growth models assume a structure-less liquid composed of atomic flow units, structural ordering has been shown in liquid metals. Here, we conduct in situ transmission electron microscopy crystallization experiments on metallic glass nanorods, and show that structural ordering strongly affects crystal growth and is controlled by nanorod thermal history. Direct visualization reveals structural ordering as densely populated small clusters in a nanorod heated from the glass state, and similar behavior is found in molecular dynamics simulations of model metallic glasses. At the same growth temperature, the asymmetry in growth rate for rods that are heated versus cooled decreases with nanorod diameter and vanishes for very small rods. We hypothesize that structural ordering enhances crystal growth, in contrast to assumptions from common growth models. The asymmetric growth rate is attributed to the difference in the degree of the structural ordering, which is pronounced in the heated glass but sparse in the cooled liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface

Atomistic simulation of the electrochemical double layer is an ambitious undertaking, requiring quantum mechanical description of electrons, phase space sampling of liquid electrolytes, and equilibration of electrolytes over nanosecond time scales. All models of electrochemistry make different trade-offs in the approximation of electrons and atomic configurations, from the extremes of classical molecular dynamics of a complete interface with point-charge atoms to correlated electronic structure methods of a single electrode configuration with no dynamics or electrolyte. Here, we review the spectrum of simulation techniques suitable for electrochemistry, focusing on the key approximations and accuracy considerations for each technique. Additionally, we discuss promising approaches, such as enhanced sampling techniques for atomic configurations and computationally efficient beyond density functional theory (DFT) electronic methods, that will push electrochemical simulations beyond the present frontier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase

H2 adsorption properties on Pt in aqueous phase was determined by a reaction kinetic measurement of gas H2 reacting with liquid D2O into liquid HDO, gas HD and D2, and a DFT based ab inito molecular dynamic simulation of H2 adsorption on Pt (111) in the presence and absence of water. Both approaches show that the H2 adsorption on Pt in water is much weaker than that in the gas phase. The presence of interfacial water destabilizes the adsorbed H on Pt via decreasing the adsorption heat (hydrogen binding energy) by 19 - 22 kJ·molH2-1 and inducing an extra entropy loss of 50 - 70 J·mol H2-1·K-1. Upon H adsorption on Pt, the closest water layer near Pt surface shifts to a larger distance from the surface and re-orientates to a more ordered structure; in turn, the water layer limits the translation mobility of adsorbed H on Pt. The influence of interfacial water property on H2 adsorption is also reflected by the decrease of adsorption heat with the decrease of local pH provided by the support. Research was funded by the Laboratory Directed Research and Development program at Pacific Northwest National Laboratory.

Yang, Guoju↗
DOE OSTI2018

Establishing mesh topology in multi-material cells: enabling technology for robust and accurate multi-material simulations

Real world problems are typically multi-material, combining materials such as gases, liquids and solids that have very different properties. The material interfaces may be fixed in time or can be a part of the solution, as in fluid-structure interactions or air-water dynamics, and therefore move and change shape. In such problems the computational mesh may be non-conformal to interfaces due to complexity of these interfaces, presence of small fractions of materials, or because the mesh does not move with the flow, as in the arbitrary Lagrangian–Eulerian (ALE) methods. In order to solve problems of interest on such meshes, interface reconstruction methods are usually used to recover an approximation of material regions within the cells. For a cell intersecting multiple material regions, these approximations of contained subregions can be considered as single-material subcells in a local mesh that we call a minimesh. In this paper, we discuss some of the requirements that discretization methods have on topological information in the resulting hierarchical meshes and present an approach that allows incorporating the buildup of sufficiently detailed topology into the nested dissections based PLIC-type reconstruction algorithms (e.g. Volume-of-Fluid, Moment-of-Fluid) in an efficient and robust manner. Specifically, we describe the X-MOF interface reconstruction algorithm in 2D, which extends the Moment-Of-Fluid (MOF) method to include the topology of minimeshes created inside of multi-material cells and parent-child relations between corresponding mesh entities on different hierarchy levels. X-MOF retains the property of being local to a cell and not requiring external communication, which makes it suitable for massively parallel applications. Here, we demonstrate some scaling results for the X-MOF implementation in Tangram, a modern interface reconstruction framework for exascale computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO 2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al 2 O 3 (001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. Furthermore, while there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in both the substrate and at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Confined Ionic Liquid in an Ionic Porous Aromatic Framework for Gas Separation

Ionic liquids (ILs) and porous frameworks are commonly employed in gas separation, but rarely together. To leverage their combined advantages, we designed a novel system comprising an ionic liquid inside a charged porous-polymer framework. A positively charged ionic porous aromatic framework was impregnated with an ionic liquid to confine the cations and anions inside the polymeric framework via electrostatic interactions. Molecular dynamics and free energy simulations were performed to determine the solubility, diffusivity, and hence permeability of CO 2 and CH 4 through the composite material. We found that the polymeric framework introduces nanoscale space in the confined IL, improving gas solubility, while the IL promotes gas transport in the porous structure. Here, the confinement impacts CO 2 and CH 4 very differently regarding their solubility and diffusivity. Through tuning of the ionic-liquid loading, both high CO 2 permeability and high CO 2 /CH 4 selectivity could be achieved, overcoming the Robeson upper bound. This work highlights the advantages of confined ionic liquids in an ionic porous-polymer framework in enhancing selective gas separation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Orientational Pair Correlations and Local Structure of Benzonitrile from Molecular Dynamics Simulations with Comparisons to Experiments [plus supplemental information]

Here, we present an experimentally parametrized molecular dynamics study of single-molecule and collective orientational relaxation in neat benzonitrile through the analysis of the reorientational anisotropy and polarizability anisotropy time-correlation function (PA-TCF). The simulations show that the PA-TCF is dominated by collective reorientation after 20 ps. Collective reorientation is found to be slower than single-molecule reorientation by a factor of 1.67, consistent with recent experiments. The simulations provide direct evidence of local antiparallel benzonitrile configurations. These structures, which have been the center of some debate, are responsible for the slower rate of collective vs. single-molecule reorientation in the liquid. Further structural analysis indicates that significant Coulombic interactions between the nitrile group and hydrogen atoms on adjacent molecules play a role in the formation of the antiparallel structures. The single-molecule dynamics reflected in the anisotropy are complex and consist of a ballistic regime, restricted angular diffusion, and spatially anisotropic free diffusion. The principal components of the rotational diffusion tensor are independently obtained and shown to reproduce the free diffusion regime of the anisotropy for each principal axis according to the predictions of a previous theory.

14 SOLAR ENERGY↗
DOE OSTI2020

New interaction potentials for borate glasses with mixed network formers

Here, we adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by ab initio molecular dynamics simulations, and density, coordination, and elastic modulus of glass at room temperature from experiments. The new interaction potentials are shown to reliably reproduce the structure, coordination, and mechanical properties over a wide range of compositions for binary alkali borates. Furthermore, the transferability of these new interaction parameters allows mixing to reliably reproduce the properties of various boroaluminate and borosilicate glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

The importance of properties in modeling

Casting and welding of superalloys, stainless steel and titanium alloys are processes which can be improved through modeling of heat flow, fluid flow, residual stress development, and microstructural evolution. These simulations require inputs of thermophysical data, some of which involves the partially or totally liquid state. In particular, these processes involve melting, flow in the liquid, and solidification. Modeling of such processes can lead to an improved understanding of defects such as shrinkage, inclusions, cracks, incomplete filling (or penetration), macrosegregation, improper grain structure, and deviations from dimensional specifications. Effective modeling can shorten process development time and improve quality. An approach to these problems is to develop efficient models; validate through correlations with thermal, distortion, and microstructural data; run parametric studies; extract knowledge based rules; and apply to adaptive closed loop control systems. With the appropriate pre- and post-processing, such analyses can be made 'user friendly'. This would include graphical user interfaces as well as realistic images and color maps. In such form, these models can be used for sensitivity analyses, which are useful in defining appropriate sensors and in the development of control strategies. Such modeling can be done at several levels, e.g., the MARO level, modeling large scale phenomena such as heat and fluid flow or material deformation; the MICRO level, modeling the development of dendrites, grains or precipitates; or at the NANO level, modeling point defects, dislocations, stacking faults, etc. There are many computational issues associated with these simulations, e.g. computational efficiency and accuracy. In addition, there are many materials issues, not the least of which is the availability of accurate high temperature thermophysical data for complex alloys. This would include latent heat of fusion, temperature dependent heat capacity and thermal conductivity (for liquid and solid), viscosity, surface tension, thermal expansion, mechanical properties, etc. Preliminary data is frequently gathered from the literature; however, this is often not available for modern alloys. If additional data are required, measurements can be used; however, these are costly, time consuming and can be erroneous due to a lack of testing standards or impure materials. Microstructural predictors can be extracted from thermal information, e.g. cooling rate and thermal gradient; the prediction of microstructure is dependent on solidus and liquidus temperature, mushy zone permeability, the solidification curve, volume changes, phase transformations, alloying effects (such as surface tension or viscosity), mold/metal reactions, metal/environment reactions, etc. Defect maps may be needed to predict the onset of shrinkage, hot cracking or 'freckling'. Constants may be needed for stress relaxation, dendrite coarsening, vaporization, etc. Visualization was used as a tool to better comprehend complex data sets associated with the analysis of directional solidification (including crystal growth) and welding. Examples include not only isotherms, but also cooling rate, growth rate and thermal gradient. The latter two are not single valued scalars, but rather time and space dependent vector fields. Efficient models were developed for both casting and welding to predict heat flow and the relationship to dendrite and grain growth. These codes include many of the non-linear effects, e.g. radiation, which dominate these processes. The home-built FDM code(s) were designed to be useful not only to the scientist, but also to the process engineer. Special output can be requested to compare directly to experimental data. Visualization procedures were developed to visualize critical results, e.g. fusion zone width at the surface opposite that where the arc is applied ('penetration'). Both elaborate and simplified distortion analyses were carried out. It is clear that extensive mechanical property data are critical in order to accurately predict residual stress patterns. A scheme is currently being developed to integrate these modeling tools into a set of control algorithms; however, the success of this approach is critically dependent on the availability of accurate high temperature thermophysical data.

Giamei, A. F.↗
DOE OSTI2021

Composited structure of non-precipitating shallow cumulus clouds

The normalized distributions of thermodynamic and dynamical variables both within and outside shallow clouds are investigated through a composite algorithm using large-eddy simulations of oceanic and continental cases. The normalized magnitude is maximum near the cloud centre and decreases outwards. While relative humidity (RH) and cloud liquid water ( q l ) decrease smoothly to match the environment, the vertical velocity, virtual potential temperature (θ v ), and potential temperature (θ) perturbations have more complicated behaviour towards the cloud boundary. Below the inversion layer, θ' v becomes negative before the vertical velocity has turned from an updraft to a subsiding shell outside the cloud, indicating the presence of a transition zone where the updraft is negatively buoyant. Due to the downdraft outside the cloud and enhanced horizontal turbulent mixing across the edge, the normalized turbulent kinetic energy (TKE) and horizontal turbulent kinetic energy (HTKE) decrease more slowly from the cloud centre outwards than the thermodynamic variables. The distributions all present asymmetric structures in response to the vertical wind shear, with more negatively buoyant air, stronger downdrafts, and larger TKE on the downshear side. We discuss several implications of the distributions for theoretical models and parameterizations. Positive buoyancy near the cloud base is mostly due to the virtual effect of water vapour, emphasizing the role of moisture in triggering. The mean vertical velocity is found to be approximately half the maximum vertical velocity within each cloud, providing a constraint to achieve possible power-law distributions for some models. Finally, the normalized distributions for different variables are used to estimate the vertical heat and moisture fluxes within clouds. The results suggest that distributions near the cloud edge and variability of maximum perturbations need careful treatment. The fluxes are underestimated in the inversion layer because cloud-top downdrafts cannot be captured well.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

In Situ Chemical Monitoring and Imaging of Contents within Microfluidic Devices Having a Porous Membrane Wall Using Liquid Microjunction Surface Sampling Probe Mass Spectrometry

The ability to observe dynamic chemical processes (e.g., signaling, transport, etc.) in vivo or in situ using nondestructive chemical imaging opens a new door to understanding the complex dynamics of developing biological systems. With the advent of “biology-on-a-chip” devices has come the ability to monitor dynamic chemical processes in a controlled environment, using these engineered habitats to capture key features of natural systems while allowing visual observation of system development. Having the capability to spatially and temporally map the chemical signals within these devices may yield new insights into the forces that drive biosystem development. Here, a porous membrane sealed microfluidic device was designed to allow normal microfluidic operation while enabling continuous, location specific sampling and chemical characterization by liquid microjunction surface sampling probe mass spectrometry (LMJ-SSP MS). LMJ-SSP was used to extract fluids with nL-to-μL/min flow rates directly from selected areas of the microfluidic device without negatively impacting the device function. These extracts were subsequently characterized using MS. This technique was used to acquire MS images of the entirety of several multi-input microfluidic devices having different degrees of fluid mixing. LMJ-SSP MS imaging visualized the spatial distribution of chemical components within the microfluidic channels and could visualize chemical reactions occurring in the device. These microfluidic devices with a porous membrane wall are wholly compatible with the construction of biology-on-a-chip devices. This ultimately would enable correlation of biosystem physical structure with an evolving chemical environment

47 OTHER INSTRUMENTATION↗
NASA NTRS2003

Surface Penetrating Radar Simulations for Jupiter's Icy Moons

The icy moons of Jupiter (Europa, Callisto, and Ganymede) are of similar overall composition but show different surface features as a result of different sub-surface processes. Furthermore, each of these moons could have a liquid ocean of water buried underneath the icy crust, but their depth can only be speculated. For Europa, estimates put the thickness of the ice shell anywhere between 2-30 km, with'a few models predicting up to 100 km. Much of the uncertainties are due to the largely unknown temperature gradients and levels of water impurities across different surface layers. One of the most important geological processes is the possible transportation of heat by ice convection. If the ice is convecting, then an upper limit of about 20 km is set for the depth of the ocean underneath. Convection leads to a sharp increase in temperature followed by a thick region of nearly constant temperature. If ice is not convecting, then an exponentially increasing temperature profile is expected. The crust is thought to be a mixture of ice and rock, and although the exact percentage of rock is not known, it is expected to be low. Additionally, the ice crust could contain salt, similar to sea ice on Earth. The exact amount of salt and how that amount changes with depth is also unknown. In preparation for the Jupiter Icy Moons Orbiter (JIMO) mission, we performed simulations for a surface-penetrating radar investigating signatures for different possible surface and sub-surface structures of these moons in order to estimate the applicability of using radar with a frequency range between 1 and 50 MHz. This includes simulations of power requirements, attenuation losses, layer resolutions for scenarios with and without the presence of a liquid ocean underneath the ice, cases of convecting and non-convecting ice, different impurities within the ice, and different surface roughnesses.

Markus, Thorsten↗
DOE OSTI2018

pH-Dependent Interactions between Keggin Heteropolyanions in Dilute Solutions: pH-Dependent Interactions between Keggin Heteropolyanions in Dilute Solutions

Previously, Keggin phosphotungstate heteropolyanions (HPA), PW 12 O 40 3– , are known to interact via short-range attraction and long-range repulsion (SALR) at moderate and high solution concentrations and low-pH (pH = 1). These interactions were identified through the observation of structure factor peaks in small-angle X-ray scattering (SAXS) data reported previously (J. Phys. Chem. C 2016, 120, 1317). Here we describe the interactions between the same heteropolyanions with extremely low concentrations at low (pH = 0) and high pH (pH = 4.7) conditions. The solution chemistry of Keggin heteropolyanions at these two pH values offers a unique way to change the charge of the cluster anions without changing the structure (from the perspective of SAXS) and, at the same time, changing the hydrogen bonding interactions. The structure factors obtained from concentration dependent SAXS data reveal that the change in pH changes the nature of SALR interactions, consistent with the presence of the plenary PW 12 O 40 3– anion at pH = 0 and the monovacant lacunary PW 11 O 39 7– anion at pH = 4.7. At the low pH condition, the attractive interactions dominate to provide a peak near Q = 0 Å –1 momentum transfer in the structure factors, whereas at pH = 4.7 the repulsive interactions dominate, thereby eliminating the peak near Q = 0 Å –1 . The experimental findings presented here are in agreement with the recent liquid state theory and computer simulation predictions on SALR interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗