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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production

We investigate the oxidative, thermal conversion of softwood lignin by performing molecular dynamics simulations based on a reactive force field (ReaxFF). The lignin samples are constructed from coniferyl alcohol units, which are connected through linkages that are randomly selected from a natural distribution of linkages in softwood. The goal of this work is to simulate the oxidative stabilization step during carbon fiber production from lignin precursor. We find that at simulation conditions where stabilization reactions occur, the lignin fragments have already undergone extensive degradation. The 5-5 linkage shows the highest reactivity towards cyclization and dehydrogenation.

36 MATERIALS SCIENCE↗
DOE OSTI2013

CONVERGENCE STUDIES OF MASS TRANSPORT IN DISKS WITH GRAVITATIONAL INSTABILITIES. II. THE RADIATIVE COOLING CASE

We conduct a convergence study of a protoplanetary disk subject to gravitational instabilities (GIs) at a time of approximate balance between heating produced by the GIs and radiative cooling governed by realistic dust opacities. We examine cooling times, characterize GI-driven spiral waves and their resultant gravitational torques, and evaluate how accurately mass transport can be represented by an {alpha}-disk formulation. Four simulations, identical except for azimuthal resolution, are conducted with a grid-based three-dimensional hydrodynamics code. There are two regions in which behaviors differ as resolution increases. The inner region, which contains 75% of the disk mass and is optically thick, has long cooling times and is well converged in terms of various measures of structure and mass transport for the three highest resolutions. The longest cooling times coincide with radii where the Toomre Q has its minimum value. Torques are dominated in this region by two- and three-armed spirals. The effective {alpha} arising from gravitational stresses is typically a few Multiplication-Sign 10{sup -3} and is only roughly consistent with local balance of heating and cooling when time-averaged over many dynamic times and a wide range of radii. On the other hand, the outer disk region, which is mostly optically thin, has relatively short cooling times and does not show convergence as resolution increases. Treatment of unstable disks with optical depths near unity with realistic radiative transport is a difficult numerical problem requiring further study. We discuss possible implications of our results for numerical convergence of fragmentation criteria in disk simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Activation of polycystin-1 signaling by binding of stalk-derived peptide agonists

Polycystin-1 (PC1) is the protein product of thePKD1gene whose mutation causes autosomal dominant Polycystic Kidney Disease (ADPKD). PC1 is an atypical G protein-coupled receptor (GPCR) with an autocatalytic GAIN domain that cleaves PC1 into extracellular N-terminal and membrane-embedded C-terminal (CTF) fragments. Recently, activation of PC1 CTF signaling was shown to be regulated by a stalk tethered agonist (TA), resembling the mechanism observed for adhesion GPCRs. Here, synthetic peptides of the first 9- (p9), 17- (p17), and 21-residues (p21) of the PC1 stalk TA were shown to re-activate signaling by a stalkless CTF mutant in human cell culture assays. Novel Peptide Gaussian accelerated molecular dynamics (Pep-GaMD) simulations elucidated binding conformations of p9, p17, and p21 and revealed multiple specific binding regions to the stalkless CTF. Peptide agonists binding to the TOP domain of PC1 induced close TOP-putative pore loop interactions, a characteristic feature of stalk TA-mediated PC1 CTF activation. Additional sequence coevolution analyses showed the peptide binding regions were consistent with covarying residue pairs identified between the TOP domain and the stalk TA. These insights into the structural dynamic mechanism of PC1 activation by TA peptide agonists provide an in-depth understanding that will facilitate the development of therapeutics targeting PC1 for ADPKD treatment.

Life Sciences & Biomedicine - Other Topics↗
NASA NTRS2012

Multiscale Dynamics of Solar Magnetic Structures

Multiscale topological complexity of the solar magnetic field is among the primary factors controlling energy release in the corona, including associated processes in the photospheric and chromospheric boundaries.We present a new approach for analyzing multiscale behavior of the photospheric magnetic flux underlying these dynamics as depicted by a sequence of high-resolution solar magnetograms. The approach involves two basic processing steps: (1) identification of timing and location of magnetic flux origin and demise events (as defined by DeForest et al.) by tracking spatiotemporal evolution of unipolar and bipolar photospheric regions, and (2) analysis of collective behavior of the detected magnetic events using a generalized version of the Grassberger-Procaccia correlation integral algorithm. The scale-free nature of the developed algorithms makes it possible to characterize the dynamics of the photospheric network across a wide range of distances and relaxation times. Three types of photospheric conditions are considered to test the method: a quiet photosphere, a solar active region (NOAA 10365) in a quiescent non-flaring state, and the same active region during a period of M-class flares. The results obtained show (1) the presence of a topologically complex asymmetrically fragmented magnetic network in the quiet photosphere driven by meso- and supergranulation, (2) the formation of non-potential magnetic structures with complex polarity separation lines inside the active region, and (3) statistical signatures of canceling bipolar magnetic structures coinciding with flaring activity in the active region. Each of these effects can represent an unstable magnetic configuration acting as an energy source for coronal dissipation and heating.

Magnetic fields↗
DOE OSTI2019

Synthesis of Terpyridine-Terminated Amphiphilic Block Copolymers and Their Self-Assembly into Metallo-Polymer Nanovesicles

Polystyrene-b-polyethylene glycol (PS-b-PEG) amphiphilic block copolymers featuring a terminal tridentate N,N,N-ligand (terpyridine) were synthesized for the first time through an efficient route. In this approach, telechelic chain-end modified polystyrenes were produced via reversible addition-fragmentation chain-transfer (RAFT) polymerization by using terpyridine trithiocarbonate as the chain-transfer agent, after which the hydrophilic polyethylene glycol (PEG) block was incorporated into the hydrophobic polystyrene (PS) block in high yields via a thiol-ene process. Following metal-coordination with Mn2+, Fe2+, Ni2+, and Zn2+, the resulting metallo-polymers were self-assembled into spherical, vesicular nanostructures, as characterized by dynamic light scattering and transmission electron microscopy (TEM) imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comprehensive Genetic Characterization of Four Novel HIV-1 Circulating Recombinant Forms (CRF129_56G, CRF130_A1B, CRF131_A1B, and CRF138_cpx): Insights from Molecular Epidemiology in Cyprus

Molecular investigations of the HIV-1 pol region (2253–5250 in the HXB2 genome) were conducted on sequences obtained from 331 individuals infected with HIV-1 in Cyprus between 2017 and 2021. This study unveiled four distinct HIV-1 putative transmission clusters, encompassing 19 previously unidentified HIV-1 recombinants. These recombinants, each comprising eight, three, four, and four sequences, respectively, did not align with previously established Circulating Recombinant Forms (CRFs). To characterize these novel HIV-1 recombinants, near-full-length genome sequences were successfully obtained for 16 of the 19 recombinants (790–8795 in the HXB2 genome) using an in-house-developed RT-PCR assay. Phylogenetic analyses, employing MEGAX and Cluster-Picker, along with confirmatory neighbor-joining tree analyses of subregions, were conducted to identify distinct clusters and determine subtypes. The uniqueness of the HIV-1 recombinants was evident in their exclusive clustering within generated maximum likelihood trees. Recombination analyses highlighted the distinct chimeric nature of these recombinants, with consistent mosaic patterns observed across all sequences within each of the four putative transmission clusters. Conclusive genetic characterization identified four novel HIV-1 CRFs: CRF129_56G, CRF130_A1B, CRF131_A1B, and CRF138_cpx. CRF129_56G exhibited two recombination breakpoints and three fragments of subtypes CRF56_cpx and G. Both CRF130_A1B and CRF131_A1B featured seven recombination breakpoints and eight fragments of subtypes A1 and B. CRF138_cpx displayed five recombination breakpoints and six fragments of subtypes CRF22_01A1 and F2, along with an unclassified fragment. Additional BLAST analyses identified a Unique Recombinant Form (URF) of CRF138_cpx with three additional recombination sites, involving subtype F2, a fragment of unknown subtype origin, and CRF138_cpx. Post-identification, all putative transmission clusters remained active, with CRF130_A1B, CRF131_A1B, and CRF138_cpx clusters exhibiting further growth. Furthermore, international connections were identified through BLAST analyses, linking one sequence from the USA to the CRF130_A1B strain, and three sequences from Belgium and Cameroon to the CRF138_cpx strain. This study contributes valuable insights into the dynamic landscape of HIV-1 diversity and transmission patterns, emphasizing the need for ongoing molecular surveillance and global collaboration in tracking emerging viral variants.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

A machine-learning framework for the simulation of nuclear deflection of Planet-Killer-Asteroids

Here, as detection capabilities in astronomy have dramatically improved over the last two decades, concerns over Planet-Killer-Asteroids (PKAs) have become widespread, with nuclear weapons being proposed to destroy or deflect asteroids that are on a short-term projected collision course with Earth. Two main mitigation strategies have been proposed: • Case 1: Break up an incoming asteroid into smaller pieces that will disperse widely, resulting in smaller-scale, less detrimental, Earth-impacts or • Case 2: Deflect an incoming asteroid trajectory to avoid collision altogether. While the two strategies are not mutually exclusive, deflection is a safer strategy, ideally by harnessing all of the released energy from a nuclear device to move the asteroid as a rigid body. However, this case may not be always possible, since the strength of the energy release may break up the asteroid. In this work, the dynamical response of a PKA to a series of ultra-high energy impulses, such as those generated by nuclear devices, is formulated. A rapid iterative Discrete Element Method (DEM) method is developed to describe the deflection and potential breakup of the PKA as a function of a material bonding strength parameter within the asteroid and the magnitude of the applied impulse. The use of DEM allows for fragmentation of the PKA and the ability to compute the trajectories and distribution of the resulting debris field. Finally, a machine-learning algorithm is then developed and combined with the DEM approach to optimize the pulsation strategy for maximum possible safety and success.

42 ENGINEERING↗
DOE OSTI2016

Studies of the nucleon structure in back-to-back SIDIS

The Deep Inelastic Scattering (DIS) proved to be a great tool in testing of the theory of strong interactions, which was a major focus in last decades. Semi-Inclusive DIS (SIDIS), with detection of an additional hadron allowed first studies of 3D structure of the nucleon, moving the main focus from testing the QCD to understanding of strong interactions and quark gluon dynamics to address a number of puzzles accumulated in recent years. Detection of two hadrons in SIDIS, which is even more complicated, provides access to details of quark gluon interactions inaccessible in single-hadron SIDIS, providing a new avenue to study the complex nucleon structure. Large acceptance of the Electron Ion Collider, allowing detection of two hadrons, produced back-to-back in the current and target fragmentation regions, combined with clear separation of two regions, would provide a unique possibility to study the nucleon structure in target fragmentation region, and correlations of target and current fragmentation regions.

Avakian, Harut↗
DOE OSTI2015

SOLAR PROMINENCES: “DOUBLE, DOUBLE… BOIL AND BUBBLE”

Observations revealed rich dynamics within prominences, the cool (10{sup 4} K), macroscopic (sizes of order 100 Mm) “clouds” in the million degree solar corona. Even quiescent prominences are continuously perturbed by hot, rising bubbles. Since prominence matter is hundredfold denser than coronal plasma, this bubbling is related to Rayleigh–Taylor instabilities. Here we report on true macroscopic simulations well into this bubbling phase, adopting an MHD description from chromospheric layers up to 30 Mm height. Our virtual prominences rapidly establish fully nonlinear (magneto)convective motions where hot bubbles interplay with falling pillars, with dynamical details including upwelling pillars forming within bubbles. Our simulations show impacting Rayleigh–Taylor fingers reflecting on transition region plasma, ensuring that cool, dense chromospheric material gets mixed with prominence matter up to very large heights. This offers an explanation for the return mass cycle mystery for prominence material. Synthetic views at extreme ultraviolet wavelengths show remarkable agreement with observations, with clear indications of shear-flow induced fragmentations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

Mineralogical clues to the origins of asteroid dynamical families

Remote-sensing data are the bases of the present tabulation of the mineralogical composition of the asteroid dynamical families' parent bodies, in which correlations are presented between Tholen's (1984) taxonomic types and the family-membership lists of Hirayama (1933), Brouwer (1951), Arnold (1969), Carusi and Massaro (1978), Kozai (1979), and Williams (1979). In conjunction with recently obtained IR and radar data, these tables suggest that most of the smaller proposed families cannot share the origin of the larger, well-defined families as fragments of collisionally disrupted parent bodies.

Bell, Jeffrey F.↗
DOE OSTI2018

Vibrational Dynamics and Dissociation of Ground- and Excited-State Clusters (Final Report)

Experimental studies of the dissociation of selectively excited molecules probe fundamental as-pects of chemical reactivity and molecular decomposition, and understanding excited-state decomposition dynamics presents both experimental and theoretical challenges. Photoexcitation of molecules from selec-tively prepared vibrational states is a proven means of studying electronically excited molecules and, in favorable cases, of controlling their dissociation pathways. This double resonance scheme, vibrationally mediated photodissociation, has uncovered new vibrational spectroscopy, determined bond strengths with high accuracy, altered excited state dissociation pathways, and revealed properties and couplings in elec-tronically excited states. Many practically important processes, such as excited state decomposition and bimolecular reaction, involve the intersection of two electronic states along one or more coordinates, and the resulting interaction often creates a conical intersection between the two states. These structures are both intriguing and significant because the evolution of molecules through conical intersections deter-mines the disposal of energy into dissociation fragments and the branching between different reaction pathways. This project is a systematic study of the photodissociation of vibrationally excited molecules and of their complexes with various adducts. This research uses vibrational and electronic excitation to deter-mine the influence of specific excitation on decomposition pathways. Previous studies of the dissociation of ammonia and phenol have shown that vibrational excitation can influence the formation of excited-state and ground-state products. The studies described here systematically study the photodissociation of vibrationally excited molecules and the behavior of their complexes in order to identify dissociation pathways, discover the factors that control the course of decompositions, and test theoretical models of the decomposition of energized molecules. The major accomplishments are a series of measurements on the ammonia dimer, the ammonia trimer, and the ammonia-aminophenol complex that reveal their vibra-tional predissociation dynamics and determine their binding energies. In addition, the research investi-gates the photodissociation of molecules in which multiple potentially energy surfaces play a role.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Dynamical implications of the petrology and distribution of impact melt rocks

Petrographic and structural relations of rocks resulting from melting of target materials during impact indicate constraints that can be applied to theoretical models and experimental production of craters. Topics discussed in this context include the motion of shock melted material, the mixing of melts, the energies required for heating and melting the necessary volumes of target rocks, diameter to depth ratios, and the formation of structural modifications. The motion of shock melted material involves ejection of some of the lowermost parts of the target, incorporation of distant fragmental material, outward flow, settling into cracks after breccia formation, and completion in a short time span. Melts must be completed within tens of seconds to a couple of minutes after impact.

Phinney, W. C.↗
DOE OSTI2015

HIERARCHICAL GRAVITATIONAL FRAGMENTATION. I. COLLAPSING CORES WITHIN COLLAPSING CLOUDS

We investigate the Hierarchical Gravitational Fragmentation scenario through numerical simulations of the prestellar stages of the collapse of a marginally gravitationally unstable isothermal sphere immersed in a strongly gravitationally unstable, uniform background medium. The core developes a Bonnor–Ebert (BE)-like density profile, while at the time of singularity (the protostar) formation the envelope approaches a singular-isothermal-sphere (SIS)-like r{sup −2} density profile. However, these structures are never hydrostatic. In this case, the central flat region is characterized by an infall speed, while the envelope is characterized by a uniform speed. This implies that the hydrostatic SIS initial condition leading to Shu's classical inside-out solution is not expected to occur, and therefore neither should the inside-out solution. Instead, the solution collapses from the outside-in, naturally explaining the observation of extended infall velocities. The core, defined by the radius at which it merges with the background, has a time-variable mass, and evolves along the locus of the ensemble of observed prestellar cores in a plot of M/M{sub BE} versus M, where M is the core's mass and M{sub BE} is the critical BE mass, spanning the range from the “stable” to the “unstable” regimes, even though it is collapsing at all times. We conclude that the presence of an unstable background allows a core to evolve dynamically from the time when it first appears, even when it resembles a pressure-confined, stable BE-sphere. The core can be thought of as a ram-pressure confined BE-sphere, with an increasing mass due to the accretion from the unstable background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Topology-Informed Design Rules for Deconstructable Thermoset Copolymer Networks

Existing models of thermoset deconstruction facilitated by incorporating cleavable comonomers rely on a mean-field reverse gel point paradigm, which predicts network dissolution once cleavable bonds reach a critical stoichiometric threshold, but does not account for where those bonds reside within the network architecture. Using reactive coarse-grained molecular dynamics simulations coupled with graph-theoretic analysis, we extend this stoichiometric picture to show that deconstructability is governed by the curing-imprinted network topology rather than stoichiometry alone. This topological organization is hierarchical: at the local scale, the elastic effectiveness of cross-link junctions determines which cross-links constitute the load-bearing scaffold; at the mesoscale, the cross-linking rate kinetically templates that scaffold into topologically modular communities─densely cross-linked clusters connected by sparse bridging strands that sustain network connectivity. Using betweenness centrality to identify nodes that disproportionately lie on intercommunity shortest paths, we demonstrate that effective deconstruction of the network into macromolecular fragments requires cleavable comonomers to intercept these high-centrality bridging strands. We further find that under uniform, disassortative comonomer incorporation, this topological requirement provides a mechanistic basis for extending the reverse gel point to incorporate network topology. We also show that modularity imposes a fundamental limit on fragment uniformity that persists even when the centrality requirement is met. Finally, we demonstrate that chain stiffness provides a nearly independent lever to suppress mechanically redundant cross-links and raise the glass transition temperature without significantly altering the deconstruction outcome. Together, these findings reframe the thermoset design space around network topology and provide actionable guidelines for engineering thermoset copolymers with predictable deconstructability and targeted thermomechanical performance.

coarse-grained molecular dynamics↗
DOE OSTI2019

From asymmetric to symmetric fission in the fermium isotopes within the time-dependent generator-coordinate-method formalism

Background: Predicting the properties of neutron-rich nuclei far from the valley of stability is one of the major challenges of modern nuclear theory. In heavy and superheavy nuclei, a difference of only a few neutrons is sufficient to change the dominant fission mode. A theoretical approach capable of predicting such rapid transitions for neutron-rich systems would be a valuable tool to better understand $r$-process nucleosynthesis or the decay of superheavy elements. Purpose: In this work, we investigate for the first time the transition from asymmetric to symmetric fission through the calculation of primary fission yields with the time-dependent generator coordinate method (TDGCM). We choose here the transition in neutron-rich fermium isotopes, which was the first to be observed experimentally in the late 1970s and is often used as a benchmark for theoretical studies. Methods: We compute the primary fission fragment mass and charge yields for 254 Fm, 256 Fm, and 258 Fm from the TDGCM under the Gaussian overlap approximation. The static part of the calculation (generation of a potential energy surface) consists of a series of constrained Hartree-Fock-Bogoliubov calculations based on the D1S, D1M, or D1N parametrization of the Gogny effective interaction in a two-center harmonic oscillator basis. The two-dimensional dynamics in the collective space spanned by the quadrupole and octupole moments ( $\hat{Q}_{20}$, $\hat{Q}_{30}$) is then computed with the finite element solver Felix-2.0. Results: The available experimental data and the TDGCM post-dictions are consistent and agree especially on the position in the fermium isotopic chain at which the transition occurs. In addition, the TDGCM predicts two distinct asymmetric modes for the fission of 254 Fm. Conclusions: Thanks to its intrinsic accounting of shell effects and to its ability to describe the dynamics of the system up to configurations close to scission, the TDGCM is able to describe qualitatively the fission yield transition in the neutron-rich fermium isotopes. This makes it a promising tool to study the evolution of the fission yields far from the valley of stability. The main limitation of the method lies in the presence of discontinuities in the two-dimensional manifold of generator states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Non-isobaric Thermal Instability

Multiphase media have very complex structure and evolution. Accurate numerical simulations are necessary to make advances in our understanding of this rich physics. Because simulations can capture both the linear and nonlinear evolution of perturbations with a relatively wide range of sizes, it is important to thoroughly understand the stability of condensation and acoustic modes between the two extreme wavelength limits of isobaric and isochoric instability as identified by Field. Partially motivated by a recent suggestion that large non-isobaric clouds can "shatter" into tiny cloudlets, we revisit the linear theory to survey all possible regimes of thermal instability. We uncover seven regimes in total, one of which allows three unstable condensation modes. Using the code Athena++, we determine the numerical requirements to properly evolve small amplitude perturbations of the entropy mode into the nonlinear regime. Here, our 1D numerical simulations demonstrate that for a typical AGN cooling function, the nonlinear evolution of a single eigenmode in an isobarically unstable plasma involves increasingly larger amplitude oscillations in cloud size, temperature, and density as the wavelength increases. Such oscillations are the hallmark behavior of non-isobaric multiphase gas dynamics and may be observable as correlations between changes in brightness and the associated periodic redshifts and blueshifts in systems that can be spatially resolved. Intriguingly, we discuss regimes and derive characteristic cloud sizes for which the saturation process giving rise to these oscillations can be so energetic that the cloud may indeed break apart. However, we dub this process "splattering" instead of "shattering," as it is a different fragmentation mechanism that is triggered when the cloud suddenly "lands" on the stable cold branch of the equilibrium curve.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Comparative study of local structure of two cyanobiphenyl liquid crystals by molecular dynamics method

Fully-atomistic molecular dynamics simulations were carried out on two similar cyanobiphenyl nematogens, HO-6OCB and 7OCB, in order to study effects of hydrogen bonds on local structure of liquid crystals. Comparable length of these two molecules provides more evident results on the effects of hydrogen bonding. The analysis of radial and cylindrical distribution functions clearly shows the differences in local structure of two mesogens. The simulations showed that anti-parallel alignment is preferable for the HO-6OCB. Hydrogen bonds between OH-groups are observed for 51% of HO-6OCB molecules, while hydrogen bonding between CN- and OH-groups occurs only for 16% of molecules. The lifetimes of H-bonds differ due to different mobility of molecular fragments (50 ps for N⋅⋅⋅H–O and 41 ps for O⋅⋅⋅H–O). Although the standard Optimized Potentials for Liquid Simulations - All-Atom force field cannot reproduce some experimental parameters quantitatively (order parameters are overestimated, diffusion coefficients are not reproduced well), the comparison of relative simulated results for the pair of mesogens is nevertheless consistent with the same relative experimental parameters. Thus, the comparative study of simulated and experimental results for the pair of similar liquid crystals still can be assumed plausible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗