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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

NGC 7457: evidence for merger-driven cylindrical rotation in disc galaxies

ABSTRACT We construct Schwarzschild orbit-based models of NGC 7457, known as a peculiar low-mass lenticular galaxy. Our best-fitting model successfully retrieves most of the unusual kinematics behaviours of this galaxy, in which, the orbital distribution of stars is dominated by warm and hot orbits. The reconstructed surface brightness of the hot component matches fairly well the photometric bulge and the reconstructed LOSVD map of this component shows clear rotation around the major photometric axis of the galaxy. In the absence of a dominant cold component, the outer part of our model is dominated by warm orbits, representing an exponential thick disc. Our orbital analysis also confirms the existence of a counter-rotating orbital substructure in the very centre, reported in previous observational studies. By comparing our model with a variety of simulation studies, and considering the stellar kinematics and populations properties of this galaxy, we suggest that the thick disc is most likely a dynamically heated structure, formed through the interactions and accretion of satellite(s) with near-polar initial inclination. We also suggest a merger-driven process as the most plausible scenario to explain the observed and dynamically modelled properties of the bulge of NGC 7457. We conclude that both the high level of cylindrical rotation and unusually low velocity dispersion reported for the NGC 7457 have most likely external origins. Therefore, NGC 7457 could be considered as a candidate for merger-driven cylindrical rotation in the absence of a strong bar in disc galaxies.

Molaeinezhad, A.↗
NASA NTRS1979

Space construction base control system

Several approaches for an attitude control system are studied and developed for a large space construction base that is structurally flexible. Digital simulations were obtained using the following techniques: (1) the multivariable Nyquist array method combined with closed loop pole allocation, (2) the linear quadratic regulator method. Equations for the three-axis simulation using the multilevel control method were generated and are presented. Several alternate control approaches are also described. A technique is demonstrated for obtaining the dynamic structural properties of a vehicle which is constructed of two or more submodules of known dynamic characteristics.

Kaczynski, R. F.↗
DOE OSTI2022

Investigation of γ - ( U , Z r ) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

In this study, the elastic properties, structural parameters, sound velocity, and Debye temperature of γ–(U,Zr) were computed using ab initio molecular dynamics (AIMD) at temperatures between 1000 K and 1400 K and for Zr content between 0 at. % and 100 at. %. UZr is used as a metallic fuel for Sodium Fast Reactors (SFRs). The study of the mechanical and thermal behavior of these alloys leads to a better data-informed fuel design. The bulk modulus, shear modulus, Young's modulus, and Poisson's ratio were calculated from the elastic constants and their dependence on Zr content and temperature was investigated, comparing the results with previous computational work and the available experimental data in the literature. Interfacial properties between UZr (up to 32 at. % which typically exists in nuclear fuel) and liquid sodium are also of interest due to the presence of a sodium bond between the fuel and the cladding in metallic nuclear fuel. The interfacial energy between γ–(U,Zr) and liquid sodium, the surface tension of liquid sodium, and the work of adhesion were computed at different temperatures and Zr concentrations. It was demonstrated that γ–(U,Zr) is completely wetted by liquid sodium at all the investigated temperatures and Zr concentrations. Finally, this work provides the basis for the determination of interfacial resistances in SFRs and their implementation into heat transfer fuel performance simulations, which will be the subject of future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2021

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

Molecular dynamic (MD) simulations were performed to compute the mechanical properties of off-stoichiometric epoxy resins as a function of hardener/epoxy mixture ratio (r). Properties were characterized in relation to their microscopic structures. Such resins have been used recently for adhesive-free bonding of large-scale composite structures using the co-curing-ply method. In this process, two partially precured composite panels with hardener-poor (HP) off-stoichiometric resins are coupled with ply(ies) of complementary hardener-rich (HR) formulations and then cured simultaneously. This bonding process has the potential to produce reliable and certifiable composite joints without the need for additional fasteners, which are often required for many conventional bonding methods because even small amounts of contamination can cause a weak bond. The reflow and mixing of the HP/HR resin in this bonding process result in a joint with no discernable interface that should not be susceptible to surface contamination. However, incomplete mixing of the two offset resins may result in chemical heterogeneity of the cured polymeric joint. Thus, different r values may be obtained across the joint. Classical MD simulations were performed to compute the Young’s modulus of polymers with different r values and correlate their properties to network structures. High stiffness was associated with molecular packing due to chemical crosslinking, leading to a single network structure. Moreover, the networks became denser as the ratio approached the stoichiometric value r = 1. Thus, the r = 1 systems were single clusters, with high stiffness, high molecular weight, and a high degree of crosslinking. Structural properties such as radius of gyration and mean square displacement were determined to investigate the variation in the stiffness with respect to r. This MD simulation study was validated with experimental measurements.

Chang Woon Jang↗
DOE OSTI2023

Circularity in polymers: addressing performance and sustainability challenges using dynamic covalent chemistries

The circularity of current and future polymeric materials is a major focus of fundamental and applied research, as undesirable end-of-life outcomes and waste accumulation are global problems that impact our society. The recycling or repurposing of thermoplastics and thermosets is an attractive solution to these issues, yet both options are encumbered by poor property retention upon reuse, along with heterogeneities in common waste streams that limit property optimization. Dynamic covalent chemistry, when applied to polymeric materials, enables the targeted design of reversible bonds that can be tailored to specific reprocessing conditions to help address conventional recycling challenges. In this review, we highlight the key features of several dynamic covalent chemistries that can promote closed-loop recyclability and we discuss recent synthetic progress towards incorporating these chemistries into new polymers and existing commodity plastics. Next, we outline how dynamic covalent bonds and polymer network structure influence thermomechanical properties related to application and recyclability, with a focus on predictive physical models that describe network rearrangement. Finally, we examine the potential economic and environmental impacts of dynamic covalent polymeric materials in closed-loop processing using elements derived from techno-economic analysis and life-cycle assessment, including minimum selling prices and greenhouse gas emissions. Throughout each section, we discuss interdisciplinary obstacles that hinder the widespread adoption of dynamic polymers and present opportunities and new directions toward the realization of circularity in polymeric materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

This study investigates the behavior of two different mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders, polyvinylpyrrolidone:polyvinylidene difluoride (PVP:PVDF) and polyvinylpyrrolidone:polyacrylic acid (PVP:PAA), at graphene and graphite interfaces using classical molecular dynamics simulations. The aim is to identify the best performing monomer binder blend and carbon-based material for the design of battery-optimized energy devices. The PVP:PAA monomer binder blend and graphite are found to have the best interaction energies, densification upon adsorption, and more ordered structure. The adsorption of both monomer binder blends is strongly guided by the higher affinity of PVP and PAA monomeric molecules for the surfaces compared to PVDF. The structure of adsorbed layers of PVP:PVDF monomer binder blend on graphene and graphite develops more quickly than PVP:PAA, indicating faster kinetics. This study complements a previous density functional theory study recently reported by our group and contributes to a better understanding of the nanoscopic features of relevant interfacial regions involving mixtures of monomers of PVP-based battery binders and different carbon-based materials. In conclusion, the effect of a blend of commonly used monomer binders on carbon-based materials is essential for obtaining tightly bound anode and cathode active materials in lithium-ion batteries, which is crucial for designing battery-optimized energy devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl 2

Molten salts have many applications in the nuclear and solar energy industries for thermal storage and heat transfer applications. However, there is a knowledge gap in molten salt thermophysical properties which hinders the technical readiness level of molten salt applications, especially in the nuclear industry. A common method of investigating new materials is through ab initio Molecular Dynamics (AIMD) simulations which is an effective tool to investigate structural and thermophysical properties at realistic temperatures. NaCl-MgCl 2 is an inexpensive salt that is a good candidate for use as a heat transfer medium in solar power applications or in the secondary loop of a nuclear reactor. In this article, the thermophysical properties of NaCl-MgCl 2 are computed via AIMD calculations to supplement the limited experimental studies in the literature. Here a wide range of compositions and temperatures for the pseudo-binary NaCl-MgCl 2 were used to calculate the density, heat capacity, compressibility, enthalpy of mixing, and volumetric thermal expansion coefficient. AIMD is shown to accurately model the densities of molten NaCl-MgCl 2 as there is good agreement with the available literature. This work observed a transition to a monotonic increase of the density with respect to MgCl 2 composition occurring above 1100 K. The heat capacity values increase uniformly with respect to concentration of MgCl 2 at a rate of 2.85 J/mol-K per 10 mol% of MgCl 2 . Select thermophysical properties are fit to a Redlich-Kister expansion for utilization in multiphysics simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1976

A note on the solution of the variational equations of a class of dynamical systems

Some properties are derived for the solutions of the variational equations of a class of dynamical systems. It is shown that under rather general conditions, the matrix of the linearized Lagrangian equations of motion have an important property for which the word 'skew-symplectic' has been introduced. It is also shown that the fundamental matrix of solutions is 'symplectic', the word symplectic being used here in a more general sense than in the classical literature. Two consequences of the symplectic property are that the fundamental matrix is easily invertible and that the eigenvalues appear in reciprocal pairs. The effect of coordinate transformations is also analyzed; in particular, the change from Lagrangian to canonical systems.

Broucke, R.↗
NASA NTRS1989

Role of circumferential flow in the stability of fluid-handling machine rotors

The recent studies of the dynamic stiffness properties of fluid lubricated bearing and seals by the authors have yielded most of the generalized characteristics discussed and used in this paper. They include bearing and seal nonlinear fluid film properties associated with stiffness, damping, and fluid average circumferential velocity ratio. Analytical relationships yield the rotor system's dynamic stiffness characteristics. This paper shows the combination of these data to provide the fluid-induced rotor stability equations.

Bently, D. E.↗
DOE OSTI2026

Dynamics and Structure of Molten Neodymium Titanate

Binary rare earth titanates can be vitrified using levitation melt quenching, and their glasses are promising for optical applications. To better understand their thermophysical properties and dynamics, we have used molecular dynamics (MD) and empirical potential structure refinement (EPSR) to simulate molten neodymium titanate, 83TiO 2 –17Nd 2 O 3 . The models are compared with high-energy synchrotron X-ray diffraction of the melt structure over 1060–1960 K and thermophysical property measurements of electrostatically levitated droplets over 1500–2200 K. As temperature increases, the network periodicity increases and the correlation length decreases, both in monotonic trends that suggest continuous structural evolution through the melt and supercooled liquid regimes. At 1900 K, the mean Ti–O and Nd–O coordination numbers are 5.8(5) and 6.7(5), compared to the glass, 5.72(6) and 7.70(26). The equilibrium melting point is measured as 1860(20) K, over 100 K higher than previous estimates. Viscosity data from MD are in good agreement with experimental measurements. The dynamic propensity of Nd is similar to that of the network-forming Ti, suggesting that Nd does not participate as a conventional modifier. The viscosity of this fragile liquid is likely controlled by the breaking of cation–oxygen bonds and rearrangements of Ti–O polyhedra.

molecular dynamics↗
NASA NTRS1992

Non-scalar uncertainty: Uncertainty in dynamic systems

The following point is stated throughout the paper: dynamic systems are usually subject to uncertainty, be it the unavoidable quantic uncertainty when working with sufficiently small scales or when working in large scales uncertainty can be allowed by the researcher in order to simplify the problem, or it can be introduced by nonlinear interactions. Even though non-quantic uncertainty can generally be dealt with by using the ordinary probability formalisms, it can also be studied with the proposed non-scalar formalism. Thus, non-scalar uncertainty is a more general theoretical framework giving insight into the nature of uncertainty and providing a practical tool in those cases in which scalar uncertainty is not enough, such as when studying highly nonlinear dynamic systems. This paper's specific contribution is the general concept of non-scalar uncertainty and a first proposal for a methodology. Applications should be based upon this methodology. The advantage of this approach is to provide simpler mathematical models for prediction of the system states. Present conventional tools for dealing with uncertainty prove insufficient for an effective description of some dynamic systems. The main limitations are overcome abandoning ordinary scalar algebra in the real interval (0, 1) in favor of a tensor field with a much richer structure and generality. This approach gives insight into the interpretation of Quantum Mechanics and will have its most profound consequences in the fields of elementary particle physics and nonlinear dynamic systems. Concepts like 'interfering alternatives' and 'discrete states' have an elegant explanation in this framework in terms of properties of dynamic systems such as strange attractors and chaos. The tensor formalism proves especially useful to describe the mechanics of representing dynamic systems with models that are closer to reality and have relatively much simpler solutions. It was found to be wise to get an approximate solution to an accurate model than to get a precise solution to a model constrained by simplifying assumptions. Precision has a very heavy cost in present physical models, but this formalism allows the trade between uncertainty and simplicity. It was found that modeling reality sometimes requires that state transition probabilities should be manipulated as nonscalar quantities, finding at the end that there is always a transformation to get back to scalar probability.

Martinez, Salvador Gutierrez↗
DOE OSTI2024

Optical and transport properties of plasma mixtures from ab initio molecular dynamics

Predicting the charged particle transport properties of warm dense matter/hot dense plasma mixtures is a challenge for analytical models. High accuracy ab initio methods are more computationally expensive, but can provide critical insight by explicitly simulating mixtures. In this work, we investigate the transport properties and optical response of warm dense carbon–hydrogen mixtures at varying concentrations under either conserved electronic pressure or mass density at a constant temperature. We compare options for mixing the calculated pure species properties to estimate the results of the mixtures. We find that a combination of the Drude model with the Matthiessen's rule works well for DC electron transport and low-frequency optical response. This breaks down at higher frequencies, where a volumetric mix of pure-species AC conductivities works better.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Evolution of AISI 304L stainless steel part properties due to powder recycling in laser powder-bed fusion

Selective laser melting (SLM) is a powder-bed fusion process in Additive Manufacturing (AM) that uses a laser beam to selectively fuse layers of powder into near net-shape components with little porosity. However, inconsistencies in the part properties due to the presence of defects in as-built components has hindered the widespread adoption of SLM for industrial applications forcing researchers to study the sources of variation for quality control purposes. A critical area suspected of creating variation in the part properties is the feedstock, where batch-to-batch differences as well as changes in the powder properties with reuse have the potential to affect performance. During processing, laser spatter and condensate eject from the melt pool and deposit into the powder-bed surrounding the parts. These particulates, more commonly known as ejecta, differ morphologically and chemically from the virgin powder compromising its reusability. In this study, 304L stainless steel powder was recycled for a total of 5 times through a systematic approach aimed at accelerating powder degradation to reveal the influence on both the tensile and impact toughness properties. Through analysis of variance (ANOVA), it was found that tensile properties did not change with reuse, while the impact toughness showed a steady decline illustrating the differences in static and dynamic part properties due to powder recycling.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Effects of high energy radiation on the mechanical properties of epoxy/graphite fiber reinforced composites

The epoxy resin system formed by tetraglycidyl 4,4'-diamino diphenyl methane (TGDDM) and 4,4'-diamino diphenyl sulfone (DDS) was characterized by dynamic mechanical analysis and differential scanning calorimetry. Dynamic mechanical properties of graphite fiber epoxy composite specimens formulated with two different adhesive systems (NARMCO 5208, NARMCO 5209) were determined. The specimens were exposed to varying dose levels of ionizing radiation (0.5 MeV electrons) with a maximum absorbed dose of 10,000 Mrads. Following irradiation, property measurements were made to assess the influence of radiation on the epoxy and composite specimens. The results established that ionizing radiation has a limited effect on the properties of epoxy and composite specimens.

Fornes, R. E.↗
DOE OSTI2018

Probing labeling-induced lysosome alterations in living cells by imaging-derived mean squared displacement analysis

Lysosomes are not merely degradative organelles but play a central role in nutrient sensing, metabolism and cell-growth regulation. Our ability to study their function in living cells strictly relies on the use of lysosome-specific fluorescent probes tailored to optical microscopy applications. Still, no report thus far quantitatively analyzed the effect of labeling strategies/procedures on lysosome properties in live cells. We tackle this issue by a recently developed spatiotemporal fluctuation spectroscopy strategy that extracts structural (size) and dynamic (diffusion) properties directly from imaging, with no a-priori knowledge of the system. We highlight hitherto neglected alterations of lysosome properties upon labeling. In particular, we demonstrate that Lipofectamine reagents, used to transiently express lysosome markers fused to fluorescent proteins (FPs) (e.g. LAMP1-FP or CD63-FP), irreversibly alter the organelle structural identity, inducing a ∼2-fold increase of lysosome average size. The organelle structural identity is preserved, instead, if electroporation or Effectene are used as transfection strategies, provided that the expression levels of the recombinant protein marker are kept low. This latter condition can be achieved also by generating cell lines stably expressing the desired FP-tagged marker. Reported results call into question the interpretation of a massive amount of data collected so far using fluorescent protein markers and suggest useful guidelines for future studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

The Properties of Reconnection Current Sheets in GRMHD Simulations of Radiatively Inefficient Accretion Flows

We report that non-ideal magnetohydrodynamic (MHD) effects may play a significant role in determining the dynamics, thermal properties, and observational signatures of radiatively inefficient accretion flows onto black holes. In particular, particle acceleration during magnetic reconnection events may influence black hole spectra and flaring properties. We use representative general relativistic magnetohydrodynamic (GRMHD) simulations of black hole accretion flows to identify and explore the structures and properties of current sheets as potential sites of magnetic reconnection. In the case of standard and normal evolution (SANE) disks, we find that in the reconnection sites, the plasma beta ranges from 0.1 to 1000, the magnetization ranges from 10 -4 to 1, and the guide fields are weak compared with the reconnecting fields. In magnetically arrested (MAD) disks, we find typical values for plasma beta from 10 -2 to 10 3 , magnetizations from 10 -3 to 10, and typically stronger guide fields, with strengths comparable to or greater than the reconnecting fields. These are critical parameters that govern the electron energy distribution resulting from magnetic reconnection and can be used in the context of plasma simulations to provide microphysics inputs to global simulations. Lastly, we also find that ample magnetic energy is available in the reconnection regions to power the fluence of bright X-ray flares observed from the black hole in the center of the Milky Way.

43 PARTICLE ACCELERATORS↗
NASA NTRS1973

Structural modeling of aircraft tires

A theoretical and experimental investigation of the feasibility of determining the mechanical properties of aircraft tires from small-scale model tires was accomplished. The theoretical results indicate that the macroscopic static and dynamic mechanical properties of aircraft tires can be accurately determined from the scale model tires although the microscopic and thermal properties of aircraft tires can not. The experimental investigation was conducted on a scale model of a 40 x 12, 14 ply rated, type 7 aircraft tire with a scaling factor of 8.65. The experimental results indicate that the scale model tire exhibited the same static mechanical properties as the prototype tire when compared on a dimensionless basis. The structural modeling concept discussed in this report is believed to be exact for mechanical properties of aircraft tires under static, rolling, and transient conditions.

Clark, S. K.↗