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At least 937 records · Page 52

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NASA NTRS1995

OMV/VTE variable thrust engine analysis

The objective of the present work is to develop a predictive CFD based analytical tool for the Variable Thrust Engine (VTE) in the Orbital Maneuvering Vehicle (OMV). This objective is being accomplished within the framework of the Los Alamos KIVA computer code for chemically reactive flows with sprays. For the OMV application, the main structure of KIVA is to be retained while reformulating many of the phenomenological submodels, enhancing some of the numerics, and adding more features. The analytical model consists of the general conservation equations for two-phase reactive flows and of submodels for turbulence, chemical reactions, and bipropellant sprays. Tailoring this model to the OMV engine brings about the added complexities of combustion and flow processes that occur in a liquid hypergolic propellant rocket chamber. This report exposes the foundation upon which the analytical tool is being constructed and developed. Results from a cursory computational exercise involving the simulation of the flow and combustion processes in a hypothetical N2H4/N204 rocket engine thrust chamber is presented and discussed.

Larosillere, L.↗

NASA NTRS2004

Distributed Sensing of Composite Over-wrapped Pressure Vessel Using Fiber-Bragg Gratings at Ambient and Cryogenic Temperatures

Fiber Bragg gratings are use to monitor the structural properties of composite pressure vessels. These gratings optically inscribed into the core of a single mode fiber are used as a tool to monitor the stress strain relation in laminate structure. The fiber Bragg sensors are both embedded within the composite laminates and bonded to the surface of the vessel with varying orientations with respect to the carbon fiber in the epoxy matrix. The response of these fiber-optic sensors is investigated by pressurizing the cylinder up to its burst pressure of around 2800 psi. This is done at both ambient and cryogenic temperatures using water and liquid nitrogen. The recorded response is compared with the response from conventional strain gauge also present on the vessel. Additionally, several vessels were tested that had been damaged to simulate different type of events, such as cut tow, delimitation and impact damage.

Grant, Joseph↗

NASA NTRS2005

Distributed sensing of Composite Over-wrapped Pressure Vessel using Fiber-Bragg Gratings at Ambient and Cryogenic Temperatures

Grant, Joseph↗

NASA NTRS2005

Distributed sensing of Composite Over-wrapped Pressure Vessels using Fiber-Bragg Gratings

The increasing use of advanced composite materials in the wide range of applications including Space Structures is a great impetus to the development of smart materials. These materials offer a wide range of possibilities within the space program. But before they can be reliably incorporated into space flight applications, additional understanding is required in the area of damage tolerance of these materials. Efforts to enhance our understanding of failure modes, mechanical properties, long and short term environmental effects, cyclic damage accumulation and residual strength are needed. Thus we have employed the use of fiber optical sensors which offers an excellent opportunity exploit these materials through monitoring and characterizing their mechanical properties and thus the integrity of structures made from such materials during their life cycle. Use of these optical innovations provides an insight into structures that have not been available in the past, as well as the technology available to provide real time health monitoring throughout its life cycle. The embedded fiber optical sensor shows a clearly detectable sensitivity to changes in the near strain and stress fields of the host structure promoted by mechanical or thermal loading or, in certain conditions, structural damage. The last ten years have seen a large increase in the use of FBG based monitoring systems in a broad range of applications. Fiber Bragg gratings are use to monitor the structural properties of composite pressure vessels. These gratings optically inscribed into the core of a single mode fiber are used as a tool to monitor the stress strain relation in composite structures. The fiber Bragg sensors are both embedded within the composite laminates and bonded to the surface of the vessel with varying orientations with respect to the carbon fiber in the epoxy matrix. The response of these fiber-optic sensors is investigated by pressurizing the cylinder up to its burst pressure of around 4400 psi. This is done at both ambient and cryogenic temperatures using water and liquid nitrogen. The recorded response is compared with the response from conventional strain gauge also present on the vessel. Additionally, several vessels were tested that had been damaged to simulate different type of events, such as cut tow, delimitation and impact damage.

Grant, Joseph↗

DOE OSTI2025

Molecular Structure and Thermodynamics of CO 2 and Water Adsorption on Mica

The adsorption of CO 2 and water on clay surfaces plays a key role in applications, such as gas storage in saline aquifers and depleted hydrocarbon reservoirs, but is not yet fully understood. Here, we study the adsorption of CO 2 and water vapor using Grand Canonical Monte Carlo and molecular dynamics simulations. At a bulk pressure of 100 bar, pure CO 2 adsorbs strongly on mica and forms extensive layers next to it. CO 2 adsorption is lowered substantially if introducing water vapor above mica and is largely eliminated when the relative humidity (RH) approaches about 60%. When pure water vapor is introduced above a mica surface, a subnanometer thick liquid water film develops on it to form apparent liquid–solid and liquid–vapor interfaces simultaneously. Using the identification of truly interfacial molecules (ITIM) analysis, we delineate how individual water layers develop in this film as RH increases. We highlight that the water film is spatially heterogeneous and the true liquid–vapor interface emerges only at an RH of 60–80%. Introducing 100 bar of CO 2 into the water vapor above the mica surface modulates water adsorption nonlinearly: at RH = 0.01%, the water adsorption is reduced by ∼30%; as RH increases, the reduction is weakened, and eventually, enhancement of water adsorption by about 7% occurs at RH = 90%. These variations are attributed to the interplay of film thinning by high-pressure CO 2 , competition of mica surface sites by CO 2 molecules, and energetic and entropic stabilization of interfacial water by CO 2 molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2017

Synthesis of Amino Acid Precursors with Organic Solids in Planetesimals with Liquid Water

Amino acids are important ingredients of life that would have been delivered to Earth by extraterrestrial sources, e.g., comets and meteorites. Amino acids are found in aqueously altered carbonaceous chondrites in good part in the form of precursors that release amino acids after acid hydrolysis. Meanwhile, most of the organic carbon (greater than 70 weight %) in carbonaceous chondrites exists in the form of solvent insoluble organic matter (IOM) with complex macromolecular structures. Complex macromolecular organic matter can be produced by either photolysis of interstellar ices or aqueous chemistry in planetesimals. We focused on the synthesis of amino acids during aqueous alteration, and demonstrated one-pot synthesis of a complex suite of amino acids simultaneously with IOM via hydrothermal experiments simulating the aqueous processing

Kebukawa, Y↗

DOE OSTI2024

Topology optimization for the full-cell design of porous electrodes in electrochemical energy storage devices

In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and electrolyte concentration. The system consists of three materials, namely pure liquid electrolyte and the porous solids of the anode and cathode, for which we determine the optimal placement. We use separate electronic potentials to model each electrode, which allows interdigitated designs. As a result, a penalization is required to ensure that the anode and cathode do not touch, i.e., causing a short circuit. We compare multiple 2D designs generated for different fixed conditions, e.g. material properties. A 3D design with complex channel and interlocked structure is also created. All optimized designs are far superior to the traditional monolithic electrode design with respect to energy storage metrics. We observe up to a 750% increase in energy storage for cases with slow effective ionic diffusion within the porous electrode.

25 ENERGY STORAGE↗

DOE OSTI2024

Extreme Metastability of Diamond and its Transformation to the BC8 Post-Diamond Phase of Carbon

Diamond possesses exceptional physical properties due to its remarkably strong carbon–carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental attempts, synthesis and recovery of the theoretically predicted post-diamond BC8 phase remains elusive. Through quantum-accurate multimillion atom molecular dynamics (MD) simulations, we have uncovered the extreme metastability of diamond at very high pressures, significantly exceeding its range of thermodynamic stability. We predict the post-diamond BC8 phase to be experimentally accessible only within a narrow high pressure–temperature region of the carbon phase diagram. The diamond to BC8 transformation proceeds through premelting followed by BC8 nucleation and growth in the metastable carbon liquid. Here we propose a double-shock compression pathway for BC8 synthesis, which is currently being explored in experiments at the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Wettability of ultra-small pores of carbon electrodes by size-asymmetric ionic fluids

Recently, we studied the phase behavior of ionic fluids under confinement using the classical density functional theory within the framework of the restricted primitive model. Additionally, the theoretical results indicate that narrowing the pore size may lead to a drastic reduction in the electric double layer capacitance, while increasing the surface electrical potential would improve the ionic accessibility of micropores. In this work, we extend the theoretical investigation to systems containing size-asymmetric electrolytes that may exhibit a vapor-liquid like phase transition in the bulk phase. The effects of pore size and surface electric potential on the phase diagram and microscopic structures of the confined electrolytes were studied over a broad range of parameters. We found that decreasing the pore size or increasing the surface potential could destabilize the liquid phase in micropores, and capillary evaporation could occur regardless of the size asymmetry between cations and anions. Compared to that in a symmetric ionic system, the vapor-liquid phase separation is more likely to take place as the size asymmetry becomes more pronounced. The phase transition would alter the “accessibility” of ions to micropores and lead to coexisting micropores with different surface charge densities as identified by Monte Carlo simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2015

The Safe Removal of Frozen Air from the Annulus of an LH2 Storage Tank

Large Liquid Hydrogen (LH2) storage tanks are vital infrastructure for NASA. Eventually, air may leak into the evacuated and perlite filled annular region of these tanks. Although the vacuum level is monitored in this region, the extremely cold temperature causes all but the helium and neon constituents of air to freeze. A small, often unnoticeable pressure rise is the result. As the leak persists, the quantity of frozen air increases, as does the thermal conductivity of the insulation system. Consequently, a notable increase in commodity boil-off is often the first indicator of an air leak. Severe damage can result from normal draining of the tank. The warming air will sublimate which will cause a pressure rise in the annulus. When the pressure increases above the triple point, the frozen air will begin to melt and migrate downward. Collection of liquid air on the carbon steel outer shell may chill it below its ductility range, resulting in fracture. In order to avoid a structural failure, as described above, a method for the safe removal of frozen air is needed. A thermal model of the storage tank has been created using SINDA/FLUINT modeling software. Experimental work is progressing in an attempt to characterize the thermal conductivity of a perlite/frozen nitrogen mixture. A statistical mechanics model is being developed in parallel for comparison to experimental work. The thermal model will be updated using the experimental/statistical mechanical data, and used to simulate potential removal scenarios. This paper will address methodologies and analysis techniques for evaluation of two proposed air removal methods.

cryogenic insulation↗

DOE OSTI2016

Theoretical investigations on the structure and properties of p-n-alkoxy benzoic acid based liquid crystals

The present study focused on the structural conformations, alkoxy chain lengths and mesogenic properties of two mole of alkoxy benzoic acid(nOBA) and one mole of suberic acid (SA) hydrogen bonded (nOBASA) complexes (n=8 to 10) by density functional theory (DFT) calculations and the Fourier Transform Infrared (FT-IR) spectrum. The intermolecular hydrogen bond formation was confirmed by the optimized geometric bond lengths and bond angles obtained by computation. Using the natural bond orbital (NBO) analysis, the stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Results obtained shows that the charge in electron density (ED) in σ*and π* antibonding orbital and second order delocalization energies E(2) authorizes the occurrence of intermolecular charge transfer. The molecular electrostatic potential (MEP) surface map is plotted over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. From the local charge distributions, the mesomorphic behavior and the nematic phase stabilities for each of the molecule have been predicted. Finally the calculated result is applied to simulated infrared spectra of 8OBASA mesogens which shows good agreement with the observed spectra. The comparison of the theoretical results obtained with the experimental ones shows the reliability of this DFT method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

String-Like Transport in Superionic Conductors

Superionic or fast-ion conductors are multicomponent solid-state systems in which one sublattice becomes mobile and exhibits extraordinarily high ionic conductivity before the melting within the solid state. Uranium dioxide (UO{sub 2}) - the fuel material of choice in most nuclear reactors - shows superionic behavior, although the mechanism of fast ion transport of the mobile oxygen ions, and its implication, is not well-understood. UO{sub 2} belongs to the category of Type II superionics wherein the conductivity rises gradually with increasing temperature, without an attendant phase change. In a recent work, using atomistic simulations and available neutron and x-ray scattering data, we have shown that all Type II superionic conductors exhibit a well-defined onset of dynamic disorder at a characteristic temperature T{sub α} = (∼2000 K for UO{sub 2}). Unlike the familiar superionic or Bredig transition temperature T{sub α} (∼2650 K for UO{sub 2}) that is associated with a second-order thermodynamic phase transition, T{sub α} represents an order-disorder (O-D) transition that marks a structural and kinetic crossover from a crystalline state to a semi-ordered state. In the temperature range between T{sub α} and T{sub λ}, the oxygen ions in UO{sub 2} exhibit jammed dynamics even though the mobile oxygen ions favor collective hopping from one native crystalline site to another. This cooperative dynamics manifests as dynamical heterogeneity (DH) - the tendency of highly mobile oxygen ions to form dynamic clusters, and dynamical facilitation (DF) - the mode of system relaxation facilitated solely through the kinetic ions transferring their mobility to neighboring ions. The jammed dynamics portrayed by the oxygen ions is similar to that observed in supercooled liquids and glassy materials, and other disordered systems such as granular media and polymers. In the current work, we probe the ionic dynamics in UO{sub 2} for the presence of another ubiquitous signature of glassy and jammed systems, namely, the one-dimensional string-like motion of the mobile species. Unlike the uncorrelated vacancy exchanges and interstitial migration in defected crystalline states, the string motion is a collective mechanism among the mobile species wherein each member of the string induces the next member to move in a correlated, sequential fashion. Using atomistic simulations, we demonstrate that oxygen ions in UO{sub 2} are transported through a string-like mechanism in the temperature range between T{sub α} and T{sub λ}, and the probability distribution of occurrence of the strings varies exponentially with string length. The discovery of string-like motion of the oxygen ions is somewhat surprising given the crystalline underpinning of the mobile species and the dynamic tendency of the oxygen ions to hop between lattice sites. In addition to dynamical heterogeneity and dynamical facilitation, our work has added one more entry, namely the occurrence of string-like transport, to the list of phenomenological similarities between superionic conductors and jammed systems. Using atomistic simulations, we have established the occurrence of string-like ionic motion among the oxygen ions in UO{sub 2} between temperatures T{sub α} - the order-disorder (O-D) transition temperature, and T{sub λ} - the Bredig transition temperature. As observed in other jammed systems, the length of the strings is observed to have an exponential distribution implying that the probability of occurrence of a smaller string is much higher than that of a longer string. Interestingly, using Temperature-Accelerated Dynamics (TAD) we have also established that string-like hopping takes place at temperatures lower than T{sub α}; these results will be published elsewhere. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Computation of Air Discharge into a Water Pool by Using Volume-of-Fluid Method

Suppression tanks, in-containment refueling water storage tanks (IRWSTs) and filtered containment venting systems (FCVSs) of nuclear power plants use water pools to accommodate high-pressure and high-temperature discharge of non-condensable gases and/or steam. Dynamic behavior of gas bubbles inside a water pool determines pressure and temperature loading to the system and thus we need validated method for applications. The underlying physics relevant to these problems is still a difficult issue due to the complicated nature of gas- liquid interfacial transfers of mass, momentum, and energy in a two-phase flow. Therefore, notwithstanding many studies performed over the past two or three decades, two-fluid theory is still a formidable task and direct numerical simulation (DNS) needs huge computing cost. Pellegrini et al. analyzed steam condensation and chugging in the water pool of the PPOOLEX STB-24 test by using STAR-CCM+ code implemented with two-phase interface model based on the Rayleigh-Taylor instability theory (RTI) which triggers steam depressurization. For the solution of the fine interface, they used Eulerian-Eulerian model for the fluid domain since the volume-of-fluid (VOF) model requires larger mesh points. The RTI resulted in complete steam condensation consistent with the experiment. The fluid tank was open to the atmosphere. They reported the volume fraction distributions in the pool, not the pool temperature or pressure history. For non-condensing gas discharges, however, the VOF is still a good alternative to the Eulerian two-fluid or the DNS approaches. The spatial distribution of each phase is defined in terms of volume fractions and the cell physical properties are obtained from linear combinations of those of constituent phases weighted by each volume fraction. Therefore, conditions where thermal and phase change effects become important are less likely to be simulated realistically. The VOF model is suited for the simulation of flows where each phase constitutes a large structure with a relatively small total contact area between phases. Present work is also interested in this VOF method for application to air discharge into a water pool which occurs in the early operating stages of the said facilities. Our purpose is to validate the VOF method against an existing air discharge experiment of PPOOLEX by using a commercial CFD code, STAR-CCM+ version 10.04, in terms of macroscopic flow properties. Effect of turbulence is also discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Resonant Mode Engineering of Photonic Crystal Sensors Clad with Ultralow Refractive Index Porous Silicon Dioxide

Porous SiO 2 (PSiO 2 ) with ultralow refractive index ($n$ = 1.09) is incorporated as the cladding of a photonic crystal (PC) refractive index sensor with enhanced sensitivity through the establishment of resonant modes that principally reside in the liquid medium covering the PC surface. PSiO 2 , obtained by thermal oxidation of porous Si that has been transferred to a transparent substrate, is transparent at visible and near infrared wavelengths with a refractive index determined by its porosity. The PSiO 2 periodic grating structure ($Λ$ = 590 nm) is patterned by nanoimprint lithography and reactive ion etching, then conformally coated by sputtering high refractive index TiO 2 to seal the pores from liquid infiltration. With the refractive index of PSiO 2 much lower than that of water, the resonant mode “flips” its spatial distribution from within the solid dielectric regions of the photonic crystal to reside mainly in the water media covering the PC, resulting in 4× greater resonant wavelength shift for a fixed refractive index change. This study demonstrates design, fabrication, and testing of the sensor as a refractometer, supported by electromagnetic simulations of the resonant mode spatial distribution, in which porous PC sensors are compared to nonporous PC sensors.

14 SOLAR ENERGY↗

DOE OSTI2023

Cation-Induced Disruption of the Local Structure of Water in Faujasite

Here, the changes in the structure of water confined in faujasite were resolved by a series of ab initio molecular dynamic simulations of explicit water molecules in faujasite with varying Si/Al ratio and counterions present. Radial distribution functions of water oxygen atom pairs, as well as counterions to Al pairs, were calculated to quantify the structure of water in faujasite and the distribution of counterions in the water-filled faujasite pores. Radial distribution functions reveal that confinement without counterions results in more water molecules hydrogen bound to each other. In hydrogen-exchanged faujasite, the increase in aluminum content led to the disruption of the confined water structure as charge-compensating protons dissociated from Al tetrahedra and entered the liquid water in the pores. In addition, a potential of mean force of proton transfer shows that protons are thermodynamically favored to be in the liquid water rather than bound on Al tetrahedra. Exchanged Na + and La 3+ counterions, which remain closer to Al tetrahedra in liquid water than H + , also disordered the confined water structure. Two La 3+ ions disrupted water less than did six Na + ions, suggesting that, for the alkali and lanthanide ions, the number of counterions in FAU has a larger effect on the structure of water than the charge of the ion itself.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Planar imaging of the mixing characteristics of a multi-element triplet injector

Planar light scattering has been used to investigate the turbulent mixing in a multi-element triplet injector at mixture ratio conditions typical of liquid rocket engine gas generators. Experiments were conducted at atmospheric pressure using air seeded with smoke particles to simulate the oxidizer flow and unseeded air to simulate the fuel. Data sets of 200 images (containing 122,000 simultaneous measurements each) of the instantaneous distribution of the scattered light were acquired at several positions throughout the flow. These images have been processed digitally to produce local distributions of the average and rms fluctuation of the mixture fraction. In addition, the spatial autocorrelation of the images has been calculated and analyzed to determine a mean length scale related to the large scale structures in the flow.

Makel, D. B.↗

NASA NTRS2009

Explosion/Blast Dynamics for Constellation Launch Vehicles Assessment

An assessment methodology is developed to guide quantitative predictions of adverse physical environments and the subsequent effects on the Ares-1 crew launch vehicle associated with the loss of containment of cryogenic liquid propellants from the upper stage during ascent. Development of the methodology is led by a team at Sandia National Laboratories (SNL) with guidance and support from a number of National Aeronautics and Space Administration (NASA) personnel. The methodology is based on the current Ares-1 design and feasible accident scenarios. These scenarios address containment failure from debris impact or structural response to pressure or blast loading from an external source. Once containment is breached, the envisioned assessment methodology includes predictions for the sequence of physical processes stemming from cryogenic tank failure. The investigative techniques, analysis paths, and numerical simulations that comprise the proposed methodology are summarized and appropriate simulation software is identified in this report.

Baer, Mel↗