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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 199 records · Page 11

What physics determines the peak of the IMF? Insights from the structure of cores in radiation-magnetohydrodynamic simulations

As star-forming clouds collapse, the gas within them fragments to ever-smaller masses. Naively one might expect this process to continue down to the smallest mass that is able to radiate away its binding energy on a dynamical time-scale, the opacity limit for fragmentation, at ~0.01M⊙. However, the observed peak of the initial mass function (IMF) lies a factor of 20-30 higher in mass, suggesting that some other mechanism halts fragmentation before the opacity limit is reached. Here, we analyse radiation-magnetohydrodynamic simulations of star cluster formation in typical Milky Way environments in order to determine what physical process limits fragmentation in them. We examine the regions in the vicinity of stars that form in the simulations to determine the amounts of mass that are prevented from fragmenting by thermal and magnetic pressure. We show that, on small scales, thermal pressure enhanced by stellar radiation heating is the dominant mechanism limiting the ability of the gas to further fragment. In the brown dwarf mass regime, ~0.01M⊙, the typical object that forms in the simulations is surrounded by gas whose mass is several times its own that is unable to escape or fragment, and instead is likely to accrete. This mechanism explains why ~0.01M⊙ objects are rare: unless an outside agent intervenes (e.g. a shock strips away the gas around them), they will grow by accreting the warmed gas around them. In contrast, by the time stars grow to masses of ~0.2M⊙, the mass of heated gas is only tens of percent of the central star mass, too small to alter its final mass by a large factor. This naturally explains why the IMF peak is at ~0.2M⊙.

79 ASTRONOMY AND ASTROPHYSICS↗

Understanding the transport and break up of reactive ejecta

This manuscript investigates reactive- versus hydrodynamic-breakup processes of ejecta. For this paper, the reactive metal is cerium (Ce) and the nonreactive metal is tin (Sn), the nonreactive gas is helium (He) and the reactive gas is deuterium (D 2 ) or hydrogen (H 2 ). Experiments were performed in vacuum and the reactive- and nonreactive-gases at various pressures, where we endeavored to match the post-shock gas densities to differentiate between reactive- versus hydrodynamic-breakup processes. Hydrodynamic breakup sensitively links to the Weber number (gas density, liquid fragment diameter, surface tension, and the square of the relative velocity between the fragment and the gas), whereas reactive breakup links to the reactive dynamics which includes two processes. In one case the reactive metal breaks up into smaller fragments as rapidly as the reaction rate, and in the other a crust grows on the liquid fragments as the reactions occur, a diffusion limited process. In the latter case, the particle diameters increase with time as the crust grows. In this process, which is indicated by the data, particles breakup as the CeD 2 loses strength with increasing temperature, leaving an exponentially increasing diameter.

36 MATERIALS SCIENCE↗

Unmasking secondary vegetation dynamics in the Brazilian Amazon

Secondary vegetation (SV) from land abandonment is a common transition phase between agricultural uses following tropical deforestation. The impact of SV on carbon sequestration and habitat fragmentation across tropical forest frontiers therefore depends on SV dynamics and demographics. Here, we used time series of annual MapBiomas land cover data to generate the first estimates of SV extent, age, and net carbon uptake in the Brazilian Amazon between 1985 and 2017. SV increased over time, totaling 12 Mha in 2017, 44% of which was ≤5 years old. Between 1988 and 2017, 19.6 Mha of SV was cleared, adding 45.5% to the area of primary deforestation detected by the Brazilian monitoring system (PRODES). Rates of SV loss have exceeded PRODES deforestation since 2011. Based on the age and extent of gains and losses, SV was a small net carbon sink during this period (8.9 Tg C/yr). As SV is not formally protected by national environmental legislation or monitored by PRODES, long-term benefits from SV in the Brazilian Amazon remain uncertain.

Brazilian Amazon↗

Finite Element Solver for Fission Dynamics

FELIX is a physics computer code used to model fission fragment mass distributions in a fully quantum-mechanical, microscopic framework that only relies on our current knowledge of nuclear forces [1]. It is an implementation of the time-dependent generator coordinate method (TDGCM), which simulates the dynamics of a collective quantum wave-packet assuming the motion is adiabatic. In typical applications of the TDFCM, the nuclear collective wavepacket is obtained as a superposition of wavefunctions obtained by solving the Hartree-Fock-Bogoliubov equations of nuclear density functional theory (DFT). The program calculates at each time step the coefficients of that superposition.

Regnier, D.↗

Spatial and temporal control of populations, branching ratios, and electronic coherences in LiH by a single one-cycle infrared pulse

Dynamical computations demonstrate considerable selectivity over the fragmentation channels of the LiH molecule via the polarization and the carrier envelope phase (CEP) of a single ultrashort one-cycle strong IR pulse. For aligned molecules, control of the CEP allows building nonstationary coherent electronic wave packets of contrasting ionic character, either Li δ +H δ - or Li δ -H δ +. Furthermore, the complementary coherences are maintained all the way to dissociation. The direction of the electric field at its maximum points either towards the Li or towards the H atom, which selectively steers the nuclear dynamics to specific dissociation products.

74 ATOMIC AND MOLECULAR PHYSICS↗

Analysis of colliding nuclear matter in terms of symmetry energy and cross-section using computational method

Here we perform a systematic study to extract the information for colliding nuclear matter via symmetry energy and nucleon-nucleon cross section in the fragmentation of some asymmetric colliding nuclei (O{sup 16}+Br{sup 80,} {sup 84,} {sup 92}) in the energy range between 50-200 MeV/nucleon. The simulations are carried out using isospin-dependent quantum-molecular dynamics (IQMD) computational approach for central collisions. Our study reveals that fragmentation pattern of neutron-rich colliding nuclei is sensitive to symmetry energy at lower incident energies, whereas isospin dependence of nucleon-nucleon cross section becomes dominant for reactions at higher incident energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

History of on-orbit satellite fragmentations

Since the first serious satellite fragmentation occurred in Jun. 1961, and instantaneously increased the total Earth satellite population by more than 400 percent, the issue of space operations within the finite region of space around the Earth has been the subject of increasing interest and concern. The prolific satellite fragmentations of the 1970's and the marked increase in the number of fragmentations in the 1980's served to widen international research into the characteristics and consequences of such events. Plans for large, manned space stations in the next decade and beyond demand a better understanding of the hazards of the dynamic Earth satellite population. The contribution of satellite fragmentations to the growth of the Earth satellite population is complex and varied. The majority of detectable fragmentation debris have already fallen out of orbit, and the effects of 40 percent of all fragmentations have completely disappeared. In this volume, satellite fragmentations are categorized by their assessed nature and to a lesser degree by their effect on the near-Earth space environment. A satellite breakup is the usually destructive disassociation of an orbital payload, rocket body, or structure, often with a wide range of ejecta velocities. A satellite breakup may be accidental or the result of intentional actions, e.g., due to a propulsion system malfunction or a space weapons test, respectively. An anomalous event is the unplanned separation, usually at low velocity, of one or more detectable objects from a satellite which remains essentially intact. Anomalous events can be caused by material deterioration of items such as thermal blankets, protective shields, or solar panels. As a general rule, a satellite breakup will produce considerably more debris, both trackable and non-trackable, than an anomalous event. From one perspective, satellite breakups may be viewed as a measure of the effects of man's activity on the environment, while anomalous events may be a measure of the environment on man-made objects.

Nauer, David J.↗

HOSS: an implementation of the combined finite-discrete element method

Nearly thirty years since its inception, the combined finite-discrete element method (FDEM) has made remarkable strides in becoming a mainstream analysis tool within the field of Computational Mechanics. FDEM was developed to effectively “bridge the gap” between two disparate Computational Mechanics approaches known as the finite and discrete element meth-ods. At Los Alamos National Laboratory (LANL) researchers developed the Hybrid Optimization Software Suite (HOSS) as a hybrid multi-physics platform, based on FDEM, for the simulation of solid material behavior complemented with the latest technological enhancements for full fluid–solid interaction. Furthermore, in HOSS, several newly developed FDEM algorithms have been implemented that yield more accurate material deformation formulations, inter-particle interaction solvers, and fracture and fragmentation solutions. Additionally, an explicit computational fluid dynamics solver and a novel fluid–solid interaction algorithms have been fully integrated (as opposed to coupled) into the HOSS’ solid mechanical solver, allowing for the study of an even wider range of problems. Advancements such as this are leading HOSS to become a tool of choice for multi-physics problems. Finally, HOSS has been successfully applied by a myriad of researchers for analysis in rock mechanics, oil and gas industries, engineering application (structural, mechanical and biomedical engineering), mining, blast loading, high velocity impact, as well as seismic and acoustic analysis. This paper intends to summarize the latest development and application efforts for HOSS.

58 GEOSCIENCES↗

Protostellar formation in rotating interstellar clouds. V - Nonisothermal collapse and fragmentation

Numerical calculations are presented for rigorous models spanning a four-dimensional parameter space of initial conditions of the three-dimensional collapse of rotating protostellar clouds, encompassing radiative transfer in the Eddington approximation and detailed thermodynamical relations. It is found that protostellar formation may involve a few stages of hierarchical fragmentation terminated by increased thermal pressure in the nonisothermal regime, that high thermal energy clouds remain nearly axisymmetric during the first dynamic collapse phase, and that very slowly rotating clouds can fragment. The presolar nebula was probably formed from a cloud with very little initial rotation.

Boss, Alan R.↗

Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Molecular Dynamics (MD) simulations based on the Effective Fragment Potential (EFP) method are utilized to provide a comprehensive assessment of diffusion in liquid n-hexane. We decompose translational diffusion into components along and orthogonal to the long axis of the molecule. Rotational diffusion is decomposed into tumbling and spinning motions about this axis. Our analysis yields four corresponding diffusion coefficients which are related to diagonal entries in the complete 6 × 6 diffusion tensor accounting for the three rotational and three translational degrees of freedom and for the potential coupling between them. However, coupling between different degrees of freedom is expected to be minimal for a natural choice of the molecular body-fixed axis, so then off-diagonal entries in the tensor are negligible. This expectation is supported by a hydrodynamic analysis of the diffusion tensor which treats the liquid surrounding the molecule being tracked as a viscous continuum. Thus, the EFP MD analysis provides a comprehensive characterization of diffusion and also reveals expected shortcomings of the hydrodynamic treatment, particularly for rotational diffusion, when applied to neat liquids.

74 ATOMIC AND MOLECULAR PHYSICS↗

Density-matrix approach for sequential dissociative double ionization of molecules

Intense femtosecond infrared (IR) laser pulses have been used in recent years to study the breakup dynamics of molecules. However, observables such as kinetic energy release and branching ratios of molecular fragments are often difficult to predict by theory, making information of the molecular dynamics difficult to retrieve. In this work, we develop a simple model for sequential double ionization of molecules based on a density-matrix approach. The model describes tunneling ionization of the neutral and the ion as well as laser couplings between the ionic states simultaneously. Population of different doubly charged states can be obtained at a low computational cost. Furthermore, we applied our model to N 2 and obtained a good agreement on the kinetic energy release spectrum with a previous experiment. This theoretical development could open up the opportunities to use intense short IR laser pulses with coincidence measurement to probe molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

Structural and functional features of lysine acetylation of plant and animal tubulins

Abstract The study of the genome and the proteome of different species and representatives of distinct kingdoms, especially detection of proteome via wide‐scaled analyses has various challenges and pitfalls. Attempts to combine all available information together and isolate some common features for determination of the pathway and their mechanism of action generally have a highly complicated nature. However, microtubule (MT) monomers are highly conserved protein structures, and microtubules are structurally conserved from Homo sapiens to Arabidopsis thaliana . The interaction of MT elements with microtubule‐associated proteins and post‐translational modifiers is fully dependent on protein interfaces, and almost all MT modifications are well described except acetylation. Crystallography and interactome data using different approaches were combined to identify conserved proteins important in acetylation of microtubules. Application of computational methods and comparative analysis of binding modes generated a robust predictive model of acetylation of the ϵ‐amino group of Lys40 in α‐tubulins. In turn, the model discarded some probable mechanisms of interaction between elements of interest. Reconstruction of unresolved protein structures was carried out with modeling by homology to the existing crystal structure (PDBID: 1Z2B) from B. taurus using Swiss‐model server, followed by a molecular dynamics simulation. Docking of the human tubulin fragment with Lys40 into the active site of α‐tubulin acetyltransferase, reproduces the binding mode of peptidomimetic from X‐ray structure (PDBID: 4PK3).

Rayevsky, Alexey V.↗

A fish-eye view of riverine hydropower systems. Understanding the biological response to turbine passage

One-way connectivity maintained by fish passing through hydropower turbines in fragmented rivers can be important to population dynamics, but can introduce a new and significant source of mortality due to turbine-associated mortality. Sources of mortality during downstream turbine passage can come from several sources including blade strike, shear forces, cavitation, or pressure decreases, and parsing the contributions of these individual forces is important for advancing and deploying turbines that minimize these impacts to fishes. We used a national hydropower database and conducted a systematic review of the literature to accomplish three goals: (1) report on the spatial distribution of turbine types and generation capacities in the USA, (2) determine fish mortality rates among turbine types and fish species and (3) examine relationships between physical forces similar to those encountered during fish turbine passage and fish injury and mortality. We found that while Francis turbines generate 56% of all US hydropower and have the highest associated fish mortality of any turbine type, these turbines are proportionally understudied compared to less-common and less injury-associated Kaplan turbines, particularly in the Pacific Northwest. While juvenile salmonid species in actual or simulated Kaplan turbine conditions were the most commonly studied, the highest mortality rates were reported in percid fishes passing through Francis turbines. Also, although there are several mechanisms of turbine-associated injury, barotrauma was the most commonly studied with swim bladder rupture, exopthalmia, eye gas bubbles, and prolapsed cloaca being the most serious symptoms associated with rapid pressure decreases. Future studies should focus on understanding which species are most at-risk to turbine passage mortality and, subsequently, increasing the diversity of taxonomy and turbine types in evaluations of turbine mortality.

13 HYDRO ENERGY↗

Dynamics of dissociative electron attachment to ammonia

We present that ab initio theoretical studies and momentum-imaging experiments are combined to provide a consistent picture of the dynamics of dissociative electron attachment to ammonia through its 5.5- and 10.5-eV resonance channels. The present study clarifies the character and symmetry of the anion states involved and the dynamics that leads to the observed fragment-ion channels, their branching ratios, and angular distributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CO OBSERVATIONS AND INVESTIGATION OF TRIGGERED STAR FORMATION TOWARD THE N10 INFRARED BUBBLE AND SURROUNDINGS

We studied the environment of the dust bubble N10 in molecular emission. Infrared bubbles, first detected by the GLIMPSE survey at 8.0 μ m, are ideal regions to investigate the effect of the expansion of the H ii region on its surroundings and the eventual triggering of star formation at its borders. In this work, we present a multi-wavelength study of N10. This bubble is especially interesting because infrared studies of the young stellar content suggest a scenario of ongoing star formation, possibly triggered on the edge of the H ii region. We carried out observations of {sup 12}CO(1-0) and {sup 13}CO(1-0) emission at PMO 13.7 m toward N10. We also analyzed the IR and sub-millimeter emission on this region and compare those different tracers to obtain a detailed view of the interaction between the expanding H ii region and the molecular gas. We also estimated the parameters of the denser cold dust condensation and the ionized gas inside the shell. Bright CO emission was detected and two molecular clumps were identified from which we have derived physical parameters. We also estimate the parameters for the densest cold dust condensation and for the ionized gas inside the shell. The comparison between the dynamical age of this region and the fragmentation timescale favors the “Radiation-Driven Implosion” mechanism of star formation. N10 is a case of particular interest with gas structures in a narrow frontier between the H ii region and surrounding molecular material, and with a range of ages of YSOs situated in the region, indicating triggered star formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Detecting Space Dust Particles

Technique records times specific craters formed in targets exposed in space and permits determination of direction in which impacting particles traveled at times of impacts. MOS capacitor is short-circuited by impact of particle striking at high speed. After recovery of targets from space, compositions of impacting particles established through post-flight laboratory analyses of residual materials in craters. On earth technique has industrial and military uses in detection of fragments driven by explosions. Studies of orbital dynamics of particles produced by solid-propellant rocket-motor firings in space made using technique.

Kinard, William H.↗

Collisional Fragmentation Is Not a Barrier to Close-in Planet Formation

Collisional fragmentation is shown to not be a barrier to rocky planet formation at small distances from the host star. Simple analytic arguments demonstrate that rocky planet formation via collisions of homogeneous gravity-dominated bodies is possible down to distances of order the Roche radius ( r {sub Roche}). Extensive N -body simulations with initial bodies ≳1700 km that include plausible models for fragmentation and merging of gravity-dominated bodies confirm this conclusion and demonstrate that rocky planet formation is possible down to ∼1.1 r {sub Roche}. At smaller distances, tidal effects cause collisions to be too fragmenting to allow mass buildup to a final, dynamically stable planetary system. We argue that even differentiated bodies can accumulate to form planets at distances that are not much larger than r {sub Roche}.

79 ASTRONOMY AND ASTROPHYSICS↗

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗