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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Mind-the-gap - Part III: Doppler velocity measurements from space

Convective motions and hydrometeors microphysical properties are highly sought-after parameters for evaluating atmospheric numerical models. With most of the Earth's surface covered by water, space-borne Doppler radars are ideal for acquiring such measurements at a global scale. While these systems have proven to be useful tools for retrieving cloud microphysical and dynamical properties from the ground, their adequacy, and specific requirements for spaceborne operation still need to be evaluated. Comprehensive forward simulations enable us to assess the advantages and drawbacks of six different Doppler radar architectures currently planned or under consideration by space agencies for the study of cloud dynamics. Radar performance is examined against state-of-the-art numerical model simulations of well-characterized shallow and deep, continental, and oceanic convective cases. Mean Doppler velocity (MDV) measurements collected at multiple frequencies (13, 35 and 94 GHz) provide complementary information in deep convective cloud systems. The high penetration capability of the 13-GHz radar enables to obtain a complete, albeit horizontally under-sampled, view of deep convective storms. The smaller instantaneous field of view (IFOV) of the 35-GHz radar captures more precise information about the location and size of convective updrafts above 5-8 km height of most systems which was determined is the portion of storms where the mass flux peak is typically located. Finally, the lower mean Doppler velocity uncertainty of displaced phase center antenna (DPCA) radars makes them an ideal system for studying microphysics in shallow convection and frontal systems, as well as ice and mixed-phase clouds. It is demonstrated that a 94-GHz DCPA system can achieve retrieval errors as low as 0.05-0.15 mm for raindrop volume-weighted mean diameter and 25% for rime fraction (for a -10 dBZ echo).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Diffusive dynamics during the high-to-low density transition in amorphous ice

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distribution function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. In conclusion, the diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid–liquid transition in the ultraviscous regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Numerical and literal aeroelastic-vehicle-model reduction for feedback control synthesis

The simplification of a high-order, literal model for large flexible aircraft is discussed. Areas of model fidelity that are critical if the model is to be used for control law synthesis are presented. Several simplification techniques, some new and some widely available, that can deliver the necessary model fidelity are presented and applied to a model from the literature. The techniques include both numerical and analytical approaches. An analytical approach, based on first-order sensitivity theory, is shown to lead not only to excellent numerical results, but also to closed-form analytical expressions for key system dynamic properties such as the pole/zero factors of the vehicle transfer-function matrix. The analytical results are expressed in terms of vehicle vibrational characteristics and rigid-body and aeroelastic stability derivatives, thus providing insight into the underlying causes for critical dynamic characteristics.

Newman, Brett↗
DOE OSTI2019

Compressive sensing lattice dynamics. I. General formalism

Ab initio calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi)harmonic approximation (i.e., assuming noninteracting phonons with infinite lifetimes), but it remains difficult to treat anharmonicity in all but the simplest compounds. We detail a systematic information-theory-based approach to deriving ab initio anharmonic force constants: Compressive sensing lattice dynamics (CSLD). The non-negligible terms that are necessary to reproduce the first-principles calculated interatomic forces are automatically selected by minimizing the ℓ 1 norm (sum of absolute values) of the scaled force constants. Here, by using efficient sampling of the configuration space using a modest number of atomic configurations with quasirandom displacements, CSLD is well suited for deriving accurate anharmonic potentials for complex multicomponent compounds with large unit cells. We demonstrate the power and generality of CSLD by calculating the phonon lifetimes and thermal transport properties of type-I Si clathrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

First principles thermal transport modeling in GaN and related materials

Gallium nitride is a wide bandgap material utilized in a variety of technologies, including high-power electronics and light-emitting diodes, partly due to its favorable thermal properties. This chapter describes modern first-principles-based modeling of phonons and lattice thermal conductivity (k) of GaN, III-nitrides and related materials. In particular, we describe the theoretical underpinnings of calculating phonon dispersions, intrinsic phonon interactions, and other lattice dynamical properties from quantum perturbation theory and density functional theory (DFT) methods. Description of how these methods are then coupled with the Peierls-Boltzmann transport (PBT) equation to determine phonon distributions and lifetimes relevant for thermal transport is given. These theoretical and numerical methods have demonstrated quantitative accuracy and predictive power for calculating pristine k and defect-limited k from first principles for a variety of materials. We present a review of the literature utilizing DFT-PBT methods to understand novel k behaviors in III-nitrides and related materials.

Lindsay, Lucas↗
DOE OSTI2015

Microscopic dynamics of water around unfolded structures of barstar at room temperature

The breaking of the native structure of a protein and its influences on the dynamic response of the surrounding solvent is an important issue in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to unfold the protein barstar at two different temperatures (400 K and 450 K). The two unfolded forms obtained at such high temperatures are further studied at room temperature to explore the effects of nonuniform unfolding of the protein secondary structures along two different pathways on the microscopic dynamical properties of the surface water molecules. It is demonstrated that though the structural transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers. Moreover, it is noticed that the effects of nonuniform unfolding of the protein segments on the relaxation times of the protein–water (PW) and the water–water (WW) hydrogen bonds are correlated with hindered hydration water motions. However, the kinetics of breaking and reformation of such hydrogen bonds are found to be influenced differently at the interface. It is observed that while the effects of unfolding on the PW hydrogen bond kinetics seem to be minimum, but the kinetics involving the WW hydrogen bonds around the protein segments exhibit noticeably heterogeneous characteristics. We believe that this is an important observation, which can provide valuable insights on the origin of heterogeneous influence of unfolding of a protein on the microscopic properties of its hydration water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

A statistical model of the human core-temperature circadian rhythm

We formulate a statistical model of the human core-temperature circadian rhythm in which the circadian signal is modeled as a van der Pol oscillator, the thermoregulatory response is represented as a first-order autoregressive process, and the evoked effect of activity is modeled with a function specific for each circadian protocol. The new model directly links differential equation-based simulation models and harmonic regression analysis methods and permits statistical analysis of both static and dynamical properties of the circadian pacemaker from experimental data. We estimate the model parameters by using numerically efficient maximum likelihood algorithms and analyze human core-temperature data from forced desynchrony, free-run, and constant-routine protocols. By representing explicitly the dynamical effects of ambient light input to the human circadian pacemaker, the new model can estimate with high precision the correct intrinsic period of this oscillator ( approximately 24 h) from both free-run and forced desynchrony studies. Although the van der Pol model approximates well the dynamical features of the circadian pacemaker, the optimal dynamical model of the human biological clock may have a harmonic structure different from that of the van der Pol oscillator.

NASA Discipline Regulatory Physiology↗
DOE OSTI2022

Ab Initio Evaluation of Uranium Carbide S(α,β) and Thermal Neutron Cross Sections

Uranium Carbide (UC) is a nuclear fuel material which offers better neutron economy and lower fuel-cycle costs compared to conventional mixed-oxide fuels. UC’s lattice binding and dynamical properties impact thermal neutron scattering and low temperature epithermal resonance absorption. The Thermal Scattering Law (TSL) describes the scattering system available energy and momentum transfer states. There is no TSL evaluation for UC in the ENDF/B-VIII.0 database; herein, ab-initio lattice dynamics (AILD) techniques are invoked to calculate the phonon spectrum for UC using spin-orbit-coupling density functional theory (DFT). The TSLs, inelastic and elastic thermal scattering cross sections for Uranium and Carbon in UC, respectively, are calculated in FLASSH for use in higher fidelity reactor design calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions

Abstract Post‐translational modification (PTM) of a protein occurs after it has been synthesized from its genetic template, and involves chemical modifications of the protein's specific amino acid residues. Despite of the central role played by PTM in regulating molecular interactions, particularly those driven by reversible redox reactions, it remains challenging to interpret PTMs in terms of protein dynamics and function because there are numerous combinatorially enormous means for modifying amino acids in response to changes in the protein environment. In this study, we provide a workflow that allows users to interpret how perturbations caused by PTMs affect a protein's properties, dynamics, and interactions with its binding partners based on inferred or experimentally determined protein structure. This Python‐based workflow, called PTM‐Psi , integrates several established open‐source software packages, thereby enabling the user to infer protein structure from sequence, develop force fields for non‐standard amino acids using quantum mechanics, calculate free energy perturbations through molecular dynamics simulations, and score the bound complexes via docking algorithms. Using the S ‐nitrosylation of several cysteines on the GAP2 protein as an example, we demonstrated the utility of PTM‐Psi for interpreting sequence–structure–function relationships derived from thiol redox proteomics data. We demonstrate that the S ‐nitrosylated cysteine that is exposed to the solvent indirectly affects the catalytic reaction of another buried cysteine over a distance in GAP2 protein through the movement of the two ligands. Our workflow tracks the PTMs on residues that are responsive to changes in the redox environment and lays the foundation for the automation of molecular and systems biology modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions

This article reviews recent molecular simulation studies of "collective" properties of aqueous electrolyte solutions, specifically free energies and activity coefficients, solubilities, nucleation rates of crystals, and transport coefficients. These are important fundamental properties for biology and geoscience, but also relevant for many technological applications. Their determination from molecular-scale calculations requires large systems and long sampling times, as well as specialized sampling algorithms. As a result, such properties have not typically been taken into account during optimization of force field parameters; thus, they provide stringent tests for the transferability and range of applicability of proposed molecular models. There has been significant progress on simulation algorithms to enable the determination of these properties with good statistical uncertainties. Comparisons of simulation results to experimental data reveal deficiencies shared by many commonly used models. Moreover, there appear to exist specific tradeoffs within existing modeling frameworks, so that good prediction of some properties is linked to poor prediction for specific other properties. For example, non-polarizable models that utilize full charges on the ions generally fail to predict accurately both activity coefficients and solubilities; the concentration dependence of viscosity and diffusivity for these models is also incorrect. Scaled-charge models improve the dynamic properties and could also perform well for solubilities, but fail in the prediction of nucleation rates. Even models that do well at room temperature for some properties generally fail to capture their experimentally observed temperature dependence. Finally, the main conclusion from the present review is that qualitatively new physics will need to be incorporated in future models of electrolyte solutions to allow description of collective properties for broad ranges of concentrations, temperatures, and solvent conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Observational evidence for a dark side to NGC 5128’s globular cluster system

We present a study of the dynamical properties of 125 compact stellar systems (CSSs) in the nearby giant elliptical galaxy NGC 5128, using high-resolution spectra (R ≈ 26, 000) obtained with Very Large Telescope/FLAMES. Our results provide evidence for a new type of star cluster, based on the CSS dynamical mass scaling relations. All radial velocity (v{sub r}) and line-of-sight velocity dispersion (σ{sub los}) measurements are performed with the penalized pixel fitting (ppxf ) technique, which provided σ{sub ppxf} estimates for 115 targets. The σ{sub ppxf} estimates are corrected to the 2D projected half-light radii, σ{sub 1/2}, as well as the cluster cores, σ{sub 0}, accounting for observational/aperture effects and are combined with structural parameters, from high spatial resolution imaging, in order to derive total dynamical masses (M{sub dyn}) for 112 members of NGC 5128’s star cluster system. In total, 89 CSSs have dynamical masses measured for the first time along with the corresponding dynamical mass-to-light ratios (Υ{sub V}{sup dyn}). We find two distinct sequences in the Υ{sub V}{sup dyn}–M{sub dyn} plane, which are well approximated by power laws of the forms Υ{sub V}{sup dyn}∝M{sub dyn}{sup 0.33±0.04} and Υ{sub V}{sup dyn}∝M{sub dyn}{sup 0.79±0.04}. The shallower sequence corresponds to the very bright tail of the globular cluster luminosity function (GCLF), while the steeper relation appears to be populated by a distinct group of objects that require significant dark gravitating components such as central massive black holes and/or exotically concentrated dark matter distributions. This result would suggest that the formation and evolution of these CSSs are markedly different from the “classical” globular clusters in NGC 5128 and the Local Group, despite the fact that these clusters have luminosities similar to the GCLF turnover magnitude. We include a thorough discussion of myriad factors potentially influencing our measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations

Time-dependent orbital-free density functional theory (DFT) is an efficient method for calculating the dynamic properties of large-scale quantum systems due to the low computational cost compared to standard time-dependent DFT. In this work, we formalize this method by mapping the real system of interacting fermions onto a fictitious system of noninteracting bosons. The dynamic Pauli potential and associated kernel emerge as key ingredients of time-dependent orbital-free DFT. Using the uniform electron gas as a model system, we derive an approximate frequency-dependent Pauli kernel. Pilot calculations suggest that space nonlocality is a key feature for this kernel. Nonlocal terms arise already in the second-order expansion with respect to unitless frequency and reciprocal space variable ($\frac{ω}{qk_F}$ and $\frac{q}{2k_F}$, respectively). Given the encouraging performance of the proposed kernel, we expect it will lead to more accurate orbital-free DFT simulations of nanoscale systems out of equilibrium. Additionally, the proposed path to formulate nonadiabatic Pauli kernels presents several avenues for further improvements which can be exploited in future work to improve the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Adaptive Stiffness Power Take-Off System for a Hydraulic Hose-Pump Point Absorber Wave Energy Converter

Two crucial challenges faced in the design of ocean wave energy converters (WECs) are maintaining high capacity factors and remaining robust in everchanging, harsh ocean environments. This study introduces a novel mechanism for achieving reactive WEC control with a soft hydraulic power take-off, thereby addressing both challenges. The device of interest involves a hydraulic pump, constructed from a fluidic flexible matrix composite (F2MC), which is cyclically stretched by driving waves and pressurizes working fluid through a turbine-generator. This class of fiber-reinforced stretch hoses is established for ocean use as robust moorings and shock absorbers. The dynamic properties of the F2MC pump depend on internal pressure, which can be controlled by a continuously variable transmission between the turbine and generator, allowing the system to be adapted for better performance over a wide range of wave conditions. This work presents a dynamic model for operation and adaptive behavior of this power take-off system, experimentally validates components of the model, and performs dynamic simulations of the system that show increases in power production and capacity factor compared to non-adaptive operation for a variety of driving wave conditions. This work develops the basis for future large-scale experimental testing and controller design of this system.

Wave energy conversion, fluidic flexible matrix co↗
DOE OSTI2015

Active Suppression of Drilling System Vibrations For Deep Drilling

The dynamic stability of deep drillstrings is challenged by an inability to impart controllability with ever-changing conditions introduced by geology, depth, structural dynamic properties and operating conditions. A multi-organizational LDRD project team at Sandia National Laboratories successfully demonstrated advanced technologies for mitigating drillstring vibrations to improve the reliability of drilling systems used for construction of deep, high-value wells. Using computational modeling and dynamic substructuring techniques, the benefit of controllable actuators at discrete locations in the drillstring is determined. Prototype downhole tools were developed and evaluated in laboratory test fixtures simulating the structural dynamic response of a deep drillstring. A laboratory-based drilling applicability demonstration was conducted to demonstrate the benefit available from deployment of an autonomous, downhole tool with self-actuation capabilities in response to the dynamic response of the host drillstring. A concept is presented for a prototype drilling tool based upon the technical advances. The technology described herein is the subject of U.S. Patent Application No. 62219481, entitled "DRILLING SYSTEM VIBRATION SUPPRESSION SYSTEMS AND METHODS", filed September 16, 2015.

Raymond, David W.↗
NASA NTRS1994

The formation of compact groups of galaxies. I: Optical properties

The small crossing time of compact groups of galaxies (t(sub cr)H(sub 0) approximately less than 0.02) makes it hard to understand why they are observable at all. Our dissipationless N-body simulations show that within a single rich collapsing group compact groups of galaxies continually form. The mean lifetime of a particular compact configuration if approximately 1 Gyr. On this time scale, members may merge and/or other galaxies in the loose group may join the compact configuration. In other words, compact configurations are continually replaced by new systems. The frequency of this process explains the observability of compact groups. Our model produces compact configurations (compact groups (CG's) with optical properties remarkably similar to Hickson's (1982) compact groups (HCG's): (1) CG's have a frequency distribution of members similar to that of HCG's; (2) CG's are approximately equals 10 times as dense as loose groups; (3) CG's have dynamical properties remarkably similar to those of HCG's; (4) most of the galaxy members of CG's are not merger remnants. The crucial aspect of the model is the relationship between CG's and the surrounding rich loose group. Our model predicts the frequency of occurrence of CG's. A preliminary analysis of 18 rich loose groups is consistent with the model prediction. We suggest further observational tests of the model.

Diaferio, Antonaldo↗
DOE OSTI2019

A note on the hard-sphere fluid dynamic universality class

In a recent letter Ramirez-Gonzalez et al. propose the existence of a dynamic universality class associated with generic soft-sphere systems whose static and dynamic properties can be mapped onto those of the hard-sphere fluid using a state and interaction dependent effective hard-sphere diameter, and thus are functions of a single variable, namely the effective packing fraction. The concept is useful for understanding the dynamics of systems from atomic fluids to colloidal suspensions. It is worth noting however that these ideas have a fairly long history, that there may be better criteria than the one adopted by the authors for establishing a connection between the system of interest and the dynamically equivalent hard-sphere one, and that there are also some known limitations.

Bastea, Sorin↗
DOE OSTI2024

Bridging length scales in organic mixed ionic–electronic conductors through internal strain and mesoscale dynamics

Understanding the structural and dynamic properties of disordered systems at the mesoscale is crucial. This is particularly important in organic mixed ionic-electronic conductors (OMIECs), which undergo significant and complex structural changes when operated in an electrolyte. Here, in this study, we investigate the mesoscale strain, reversibility and dynamics of a model OMIEC material under external electrochemical potential using operando X-ray photon correlation spectroscopy. Our results reveal that strain and structural hysteresis depend on the sample's cycling history, establishing a comprehensive kinetic sequence bridging the macroscopic and microscopic behaviours of OMIECs. Furthermore, we uncover the equilibrium and non-equilibrium dynamics of charge carriers and material-doping states, highlighting the unexpected coupling between charge carrier dynamics and mesoscale order. These findings advance our understanding of the structure-dynamics-function relationships in OMIECs, opening pathways for designing and engineering materials with improved performance and functionality in non-equilibrium states during device operation. Understanding mesoscale structure and dynamics in organic mixed ionic-electronic conductors is crucial. Mesoscale strain kinetics and structural hysteresis have been studied, and they uncover the coupling between charge carrier dynamics and mesoscale order in organic mixed ionic-electronic conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Literature Review: An Overview of Epoxy Resin Syntactic Foams with Glass Microballoons

Syntactic foams are an important category of composite materials that have abundant applications in a wide variety of fields. The bulk phase of syntactic foams is a three-part epoxy resin formulation that consists of a base resin, a curative (curing agent) and a modifier (diluent and/or accelerator) [12]. These thermoset materials [12] are used frequently for their thermal stability [9], low moisture absorption and high compressive strength [10]. The characteristic feature of a syntactic foam is a network of beads that forms pores within the epoxy matrix [3]. In this review, hollow glass beads (known as glass microballoons) are considered, however, solid beads or microballoons made from materials such as ceramic, polymer or metal can also be used [3M, Peter]. The network of hollow beads forms a closed-cell foam; the term closed-cell comes from the fact that the microspheres used in the resin matrix are completely closed and filled with gas (termed hollow). In contrast, the microspheres used in open-cell foams are either not completely closed or broken so that matrix material can fill the spheres [11]. Although closed foams have been found to possess higher densities than open cell foams, their rigid structures give them superior mechanical properties [12]. Past research has extensively studied the effects that changing the volume fraction of microballoons to epoxy will have on the resulting syntactic foam [3,4,9]. In addition, published literature also explores how the microballoon wall thickness affects the final product [4,9,10]. Findings detail that indeed both the mechanical and some thermal properties of syntactic foams can be tailored to a specific application by varying either the volume fraction or the wall thickness of the microballoons used [10]. The major trends in syntactic foam research show that microballoon volume fraction has an inversely proportionate relationship to dynamic properties, while microballoon wall thickness is proportional to those same properties [3,4,9,10]. The glass transition temperature has a proportional relationship to the volume fraction of microballoons used, however, there is limited research that supports correlations between other thermal variables and microballoons specifications. In fact, very little experimental data exists to relate thermal conductivity and volume fraction or wall thickness of microballoons [5]. This review proposes that thermal conductivity should be a topic of interest for future researchers because of how frequently syntactic foams are used in insulating applications. This paper will explore three aspects pertaining to epoxy resin syntactic foams with glass microballoons: the immense range of applications that syntactic foams are used for, the materials and fabrication techniques most commonly used, and lastly the results from characterization of syntactic foams with varying microballoon volume fractions and wall thicknesses. In addition to varying microballoon parameters, it is also possible to change the base, accelerator and curing agent used in the epoxy formulation. For simplicity, this paper will focus on a very common combination of materials produced by the Dow Chemical Company®.

36 MATERIALS SCIENCE↗