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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

AmeriFlux FLUXNET-1F BR-Ma3 ZF3, Colosso farm

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site BR-Ma3 ZF3, Colosso farm. This is the FLUXNET version of the carbon flux data for the site BR-Ma3 ZF3, Colosso farm produced by applying the standard ONEFlux (1F) software. Site Description - The BR-Ma3, ZF3 tower, is deployed in a area from the Biological Dynamics of Forest Fragments Project (PDBFF, the portuguese acronym) in the city of Rio Preto da Eva (km 41 of BR-174), 64 km north of Manaus. BR-Ma3 is covered by forest fragment , pasture (Brachiaria humidicola) and secondary forest growth (resulted from an abandoned degraded pasture).

Araujo, Alessandro [Brazilian Agricultural Researc↗
DOE OSTI2025

Quantum entanglement in nuclear fission

Nuclear fission presents a unique example of quantum entanglement in strongly interacting many-body systems. A heavy nucleus can split into hundreds of combinations of two complementary fragments in the fission process. The entanglement of fragment wave functions is persistent even after separation and impacts the partition of particles and energies between fragments. Based on microscopic dynamical calculations of the fission of 240 Pu, this work finds that dynamical quantum entanglement is indispensable in the appearance of sawtooth distributions of average excitation energies of fragments and thus neutron multiplicities, but not in average neutron excess of fragments. Both sawtooth slopes from particle-number projections are found to be steep – a feature which can be alleviated by random fluctuations. The persistent entanglement is mainly due to non-adiabatic dynamics since the final splitting is so fast that the non-localization of wave functions is kept during the separation. These findings may impact the understanding of quantum entanglement more broadly in mesoscopic systems

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Thermochemistry of the smallest QOOH radical from the roaming fragmentation of energy selected methyl hydroperoxide ions

Here, the dissociative photoionization processes of methyl hydroperoxide (CH 3 OOH) have been studied by imaging Photoelectron Photoion Coincidence (iPEPICO) spectroscopy experiments as well as quantum-chemical and statistical rate calculations. Energy selected CH 3 OOH + ions dissociate into CH 2 OOH + , HCO + , CH 3 + , and H 3 O + ions in the 11.4–14.0 eV photon energy range. The lowest-energy dissociation channel is the formation of the cation of the smallest “QOOH” radical, CH 2 OOH + . An extended RRKM model fitted to the experimental data yields a 0 K appearance energy of 11.647 ± 0.005 eV for the CH 2 OOH + ion, and a 74.2 ± 2.6 kJ mol -1 mixed experimental-theoretical 0 K heat of formation for the CH 2 OOH radical. The proton affinity of the Criegee intermediate, CH 2 OO, was also obtained from the heat of formation of CH 2 OOH + (792.8 ± 0.9 kJ mol -1 ) to be 847.7 ± 1.1 kJ mol - 1, reducing the uncertainty of the previously available computational value by a factor of 4. RRKM modeling of the complex web of possible rearrangement-dissociation processes was used to model the higher-energy fragmentation. Supported by Born–Oppenheimer molecular dynamics simulations, we found that the HCO + fragment ion is produced through a roaming transition state followed by a low barrier. Lastly, H 3 O + is formed in a consecutive process from the CH 2 OOH + fragment ion, while direct C–O fission of the molecular ion leads to the methyl cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Anthropogenic Land-use Change and the Dynamics of Amazon Forest Biomass

This project was focused on assessing the effects of prevailing land uses, such as habitat fragmentation, selective logging, and fire, on biomass and carbon storage in Amazonian forests, and on the dynamics of carbon sequestration in regenerating forests. Ancillary goals included developing GIs models to help predict the future condition of Amazonian forests, and assessing the effects of anthropogenic climate change and ENS0 droughts on intact and fragmented forests. Ground-based studies using networks of permanent plots were linked with remote-sensing data (including Landsat TM and AVHRR) at regional scales, and higher-resolution techniques (IKONOS imagery, videography, LIDAR, aerial photographs) at landscape and local scales. The project s specific goals were quite eclectic and included: Determining the effects of habitat fragmentation on forest dynamics, floristic composition, and the various components of above- and below-ground biomass. Assessing historical and physical factors that affect trajectories of forest regeneration and carbon sequestration on abandoned lands. Extrapolating results from local studies of biomass dynamics in fragmented and regenerating forests to landscape and regional scales in Amazonia, using remote sensing and GIS. Testing the hypothesis that intact Amazonian forests are functioning as a significant carbon sink. Examining destructive synergisms between forest fragmentation and fire. Assessing the short-term impacts of selective logging on aboveground biomass. Developing GIS models that integrate current spatial data on forest cover, deforestation, logging, mining, highway and roads, navigable rivers, vulnerability to wild fires, protected areas, and existing and planned infrastructure projects, in an effort to predict the future condition of Brazilian Amazonian forests over the next 20-25 years. Devising predictive spatial models to assess the influence of varied biophysical and anthropogenic predictors on Amazonian deforestation.

Laurance, William F.↗
DOE OSTI2025

Muon-induced fission as a probe of the underlying dynamics in nuclear fission

Muon-induced fission could be utilized as a probe to study the underlying dynamics of nuclear fission. Here, the probability of muon attachment to the light asymmetric fission fragment is sensitive to fission dynamics, such as the timescale and friction of the fission event, charge asymmetry, and possibly the shape of the fission fragments. We focus on muonic atoms that are formed with actinide nuclei. A relativistic approach is employed, solving the Dirac equation for the muonic wave function in the presence of a time-dependent electromagnetic field generated by the fissioning nucleus. Computations are carried out on a three-dimensional Cartesian lattice with no symmetry assumptions. The results show a strong dependence of the attachment probability on the fission charge asymmetry and a more modest dependence on friction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2000

Amino Acid Chemistry as a Link Between Small Solar System Bodies and Carbonaceous Chondrites

Establishing chemical links between meteorites and small solar system bodies, such as comets and asteroids, provides a tool for investigating the processes that occurred during the formation of the solar system. Carbonaceous meteorites are of particular interest, since they may have seeded the early Earth with a variety of prebiotic organic compounds including amino acids, purines and pyrimidines, which are thought to be necessary for the origin of life. Here we report the results of high-performance liquid chromatography (HPLC) based amino acid analyses of the acid-hydrolyzed hot water extracts from pristine interior pieces of the CI carbonaceous chondrites Orgueil and Ivuna and the CM meteorites Murchison and Murray. We found that the CI meteorites Orgueil and Ivuna contained high abundances of beta-alanine and glycine, while only traces of other amino acids like alanine, alpha-amino-n-butryic acid (ABA) and alpha-aminoisobutyric acid (AIB) were detected in these meteorites. Carbon isotopic measurements of beta-alanine and glycine in Orgueil by gas chromatography combustion-isotope ratio mass spectrometry clearly indicate an extraterrestrial origin of these amino acids. The amino acid composition of Orgueil and Ivuna was strikingly different from the CM chondrites Murchison and Murray. The most notable difference was the high relative abundance of B-alanine in Orgueil and Ivuna compared to Murchison and Murray. Furthermore, AIB, which is one of the most abundant amino acids found in Murchison and Murray, was present in only trace amounts in Orgueil and Ivuna. Our amino acid data strongly suggest that the CI meteorites Orgueil and Ivuna came from a different type of parent body than the CM meteorites Murchison and Murray, possibly from an extinct comet. It is generally thought that carbonaceous meteorites are fragments of larger asteroidal bodies delivered via near Earth objects (NEO). Orbital and dynamic studies suggest that both fragments of main belt asteroids and comets replenish the NEO population, therefore extinct comets may contribute up to half of all NEO's. A comparison of an amino acid analysis of a returned NEO sample to CI and CM carbonaceous chondrites would help establish a link between small solar system bodies and meteorites. Based on our amino acid measurements of CI and CM chondrites, amino acid chemistry can be included as an additional set of criteria to constrain the nature of meteorite parent bodies.

Glavin, Daniel P.↗
DOE OSTI2021

Characterizing Binding Interactions That Are Essential for Selective Transport through the Nuclear Pore Complex

Specific macromolecules are rapidly transported across the nuclear envelope via the nuclear pore complex (NPC). The selective transport process is facilitated when nuclear transport receptors (NTRs) weakly and transiently bind to intrinsically disordered constituents of the NPC, FG Nups. These two types of proteins help maintain the selective NPC barrier. To interrogate their binding interactions in vitro, we deployed an NPC barrier mimic. We created the stationary phase by covalently attaching fragments of a yeast FG Nup called Nsp1 to glass coverslips. We used a tunable mobile phase containing NTR, nuclear transport factor 2 (NTF2). In the stationary phase, three main factors affected binding: the number of FG repeats, the charge of fragments, and the fragment density. We also identified three main factors affecting binding in the mobile phase: the avidity of the NTF2 variant for Nsp1, the presence of nonspecific proteins, and the presence of additional NTRs. We used both experimentally determined binding parameters and molecular dynamics simulations of Nsp1FG fragments to create an agent-based model. The results suggest that NTF2 binding is negatively cooperative and dependent on the density of Nsp1FG molecules. Our results demonstrate the strengths of combining experimental and physical modeling approaches to study NPC-mediated transport.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

The Influence of Switching between Chaotic Regimes on the Correlation Characteristics of Nonlinear Systems

The problem of dynamic regime diagnostics in nonlinear systems using their experimental time series is studied in the presence of switching between various oscillatory processes. Interpretation of such data can be affected by errors in the calculated correlation characteristics caused by the presence of fragments corresponding to different dynamic regimes. It is shown that the switching between various regimes more significantly influences the diagnostics of anticorrelated dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Ab Initio Direct Dynamics

The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to model the molecular dynamics. The ever-decreasing cost of computing and continuing advances in computational chemistry software have made it possible to use electronic structure calculations directly in molecular dynamics simulations without first having to construct a fitted PES. In this “on-the-fly” approach, every time the energy and its derivatives are needed for the integration of the equations of motion, they are obtained directly from quantum chemical calculations. This approach started to become practical in the mid-1990s as a result of increased availability of inexpensive computer resources and improved computational chemistry software. The application of direct dynamics calculations has grown rapidly over the last 25 years and would require a lengthy review article. The present Account is limited to some of our contributions to methods development and various applications. To improve the efficiency of direct dynamics calculations, we developed a Hessian-based predictor-corrector algorithm for integrating classical trajectories. Hessian updating made this even more efficient. Furthermore, this approach was also used to improve algorithms for following the steepest descent reaction paths. For larger molecular systems, we developed an extended Lagrangian approach in which the electronic structure is propagated along with the molecular structure. Strong field chemistry is a rapidly growing area, and to improve the accuracy of molecular dynamics in intense laser fields, we included the time-varying electric field in a novel predictor-corrector trajectory integration algorithm. Since intense laser fields can excite and ionize molecules, we extended our studies to include electron dynamics. Specifically, we developed code for time-dependent configuration interaction electron dynamics to simulate strong field ionization by intense laser pulses. Our initial application of ab initio direct dynamics in 1994 was to CH 2 O → H 2 + CO; the calculated vibrational distributions in the products were in very good agreement with experiment. In the intervening years, we have used direct dynamics to explore energy partitioning in various dissociation reactions, unimolecular dissociations yielding three fragments, reactions with branching after the transition state, nonstatistical dynamics of chemically activated molecules, dynamics of molecular fragmentation by intense infrared laser pulses, selective activation of specific dissociation channels by aligned intense infrared laser fields, angular dependence of strong field ionization, and simulation of sequential double ionization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Improved modeling of the solid-to-plasma transition of polystyrene ablator for laser direct-drive inertial confinement fusion hydrocodes

We report that the target performance of laser direct-drive inertial confinement fusion (ICF) can be limited by the development of hydrodynamic instabilities resulting from the nonhomegeneous laser absorption at the target surface, i.e., the laser imprint on the ablator. To understand and describe the formation of these instabilities, the early ablator evolution during the laser irradiation should be considered. In this work, an improved modeling of the solid-to-plasma transition of a polystyrene ablator for laser direct-drive ICF is proposed. This model is devoted to be implemented in hydrocodes dedicated to ICF which generally assume an initial plasma state. The present approach consists of the two-temperature model coupled to the electron, ion and neutral dynamics including the chemical fragmentation of polystyrene. The solid-to-plasma transition is shown to significantly influence the temporal evolution of both free electron density and temperatures, which can lead to different shock formation and propagation compared with an initial plasma state. The influence of the solid-to-plasma transition on the shock dynamics is evidenced by considering the scaling law of the pressure with respect to the laser intensity. The ablator transition is shown to modify the scaling law exponent compared with an initial plasma state.

36 MATERIALS SCIENCE↗
NASA NTRS1983

The dynamic tensile strength of ice and ice-silicate mixtures

The dynamic tensile strength of icy media is measured at strain rates on the order of 10,000/sec to aid in the understanding of impact and cratering phenomena. Compressed samples consisting of ice and ice-silicate mixtures with 5 and 30 wt % sand were impacted at temperatures between 230 and 250 K by projectile plexiglas plates imparting the required strain rates in less than 0.75 microsec. Taking the tensile stress corresponding to the transition from intact to spalled or fragmented samples as the dynamic tensile strength, strengths of 17, 20 and 22 MPa were obtained for the pure ice, 5 wt % sand, and 30 wt % sand specimens, respectively. The values lie considerably above those observed in static testing. A continuum fracturing model is used to obtain relations between tensile strength and stress rate as well as to derive stress and damage histories during tensile loading and the size distribution of icy fragments as a function of strain rate.

Lange, M. A.↗
DOE OSTI2020

Imaging multiphoton ionization dynamics of CH 3 I at a high repetition rate XUV free-electron laser

XUV multiphoton ionization of molecules is commonly used in free-electron laser experiments to study charge transfer dynamics. However, molecular dissociation and electron dynamics, such as multiple photon absorption, Auger decay, and charge transfer, often happen on competing time scales, and the contributions of individual processes can be difficult to unravel. We experimentally investigate the Coulomb explosion dynamics of methyl iodide upon core–hole ionization of the shallow inner-shell of iodine (4d) and classically simulate the fragmentation by phenomenologically introducing ionization dynamics and charge transfer. Under our experimental conditions with medium fluence and relatively long XUV pulses (~75 fs), we find that fast Auger decay prior to charge transfer significantly contributes to the charging mechanism, leading to a yield enhancement of higher carbon charge states upon molecular dissociation. Furthermore, we argue for the existence of another charging mechanism for the weak fragmentation channels leading to triply charged carbon atoms. This study shows that classical simulations can be a useful tool to guide the quantum mechanical description of the femtosecond dynamics upon multiphoton absorption in molecular systems.

Optics↗
NASA NTRS1987

Protostellar formation in rotating interstellar clouds. VI - Nonuniform initial conditions

The collapse and fragmentation of rotating protostellar clouds is explored, starting from nonuniform density and nonuniform rotation initial conditions. Whether binary fragmentation occurs during the first dynamic collapse phase depends strongly on the initial density profile. Exponential clouds are only somewhat more resistant to fragmentation than uniform-density clouds, but power-law clouds do not undergo fragmentation for likely values of a relevant parameter. Because binary fragments start from profiles intermediate between uniform density and exponential clouds, minimum protostellar mass for population I stars should be increased to approximately 0.02 solar mass. The axisymmetric Terey et al. (1984) model should be stable with respect to nonaxisymmetric perturbations. Considering the observed binary frequency, collapse from power-law initial conditions appears to be less common than collapse from more uniform initial conditions.

Boss, Alan P.↗
DOE OSTI2019

Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering

In this work, we use wavefunction engineering by varying the size of Quantum Dots (QDs) and tuning the delocalization (or diffuseness) of frontier orbitals of an acceptor molecule to modulate charge transfer dynamics at the QD/molecule interface. For this purpose, we apply our recently developed bulk-adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanostructures and a density functional theory (DFT) for the acceptor molecules. These electronic structure calculations, combined with extensive molecular dynamics simulations using a fragmented molecular mechanics (FraMM) force field, reveal intimate details of charge transfer across the QD/Acceptor interface. For the spherical wurtzite-(CdSe) 201 and (CdSe) 693 nanostructures, as model QDs with respective 2.8 and 4.1 nm diameters, and anthraquinone-2,3-dicarboxylic acid and its derivatives with the 7-OH, 7-OF, 10-BH, and 10-CH 2 substituents, as model molecular acceptors, we find that (1) both the electron donating and withdrawing groups greatly enhance hole transfer by means of diffusing the acceptor HOMO; (2) electron transfer is affected only by the electron donating groups; (3) solvent effects are largely negligible for the orbital overlaps, and (4) consistent with spatial confinement theories, the electron density of the smaller QD penetrates farther into the vacuum than the corresponding density of the larger QD leading to stronger coupling with the acceptor. These findings suggest that (a) one can effectively control charge transfer across the QD/molecule interface by either changing the size of the QD or by tuning diffuseness of frontier orbitals of the acceptor molecule and (b) the combination of the recently developed BA-LCAO approach for QDs with a DFT for the acceptor molecules, facilitated by the use of the FraMM force field and extensive molecular dynamics simulations, provide qualitatively accurate description of charge transfer dynamics at the QD/acceptor interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mechanisms and dynamics of the NH + 2 + H + and NH + + H + + H fragmentation channels upon single-photon double ionization of NH 3

We present state-selective measurements on the NH$_2^{+}$ + H$^{+}$ and NH$^{+}$ + H$^{+}$ + H dissociation channels following single-photon double ionization at 61.5 eV of neutral NH$_{3}$, where the two photoelectrons and two cations are measured in coincidence using 3-D momentum imaging. Three dication electronic states are identified to contribute to the NH$_2^{+}$ + H$^{+}$ dissociation channel, where the excitation in one of the three states undergoes intersystem crossing prior to dissociation, producing a cold NH$_2^+$ fragment. In contrast, the other two states directly dissociate, producing a ro-vibrationally excited NH$_2^+$ fragment with roughly 1 eV of internal energy. The NH$^{+}$ + H$^{+}$ + H channel is fed by direct dissociation from three intermediate dication states, one of which is shared with the NH$_2^{+}$ + H$^{+}$ channel. We find evidence of autoionization contributing to each of the double ionization channels. Finally, the distributions of the relative emission angle between the two photoelectrons, as well as the relative angle between the recoil axis of the molecular breakup and the polarization vector of the ionizing field, are also presented to provide insight on the ionization mechanisms for the different dication states.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1977

On the fragmentation of cosmic gas clouds. II - Opacity-limited star formation

Opacity-limited fragmentation of gravitationally collapsing gas clouds is reexamined with inclusion of realistic dust-grain opacities and cooling rates. A minimum fragment size of approximately 0.01 solar mass is found in spherical collapse, but may be the same or larger for spheroidal collapse. A simple analytic expression is given for the characteristic protostellar mass above which further fragmentation can occur during the early opaque phases of dynamical protostellar collapse. The effects of rotation, fragment collisions, and magnetic fields are also discussed.

Silk, J.↗