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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

PLANET FORMATION IN BINARIES: DYNAMICS OF PLANETESIMALS PERTURBED BY THE ECCENTRIC PROTOPLANETARY DISK AND THE SECONDARY

Detections of planets in eccentric, close (separations of ∼20 AU) binary systems such as α Cen or γ Cep provide an important test of planet formation theories. Gravitational perturbations from the companion are expected to excite high planetesimal eccentricities, resulting in destruction rather than growth of objects with sizes of up to several hundred kilometers in collisions of similar-sized bodies. It was recently suggested that the gravity of a massive axisymmetric gaseous disk in which planetesimals are embedded drives rapid precession of their orbits, suppressing eccentricity excitation. However, disks in binaries are themselves expected to be eccentric, leading to additional planetesimal excitation. Here we develop a secular theory of eccentricity evolution for planetesimals perturbed by the gravity of an elliptical protoplanetary disk (neglecting gas drag) and the companion. For the first time, we derive an expression for the disturbing function due to an eccentric disk, which can be used for a variety of other astrophysical problems. We obtain explicit analytical solutions for planetesimal eccentricity evolution neglecting gas drag and delineate four different regimes of dynamical excitation. We show that in systems with massive (≳ 10{sup –2} M {sub ☉}) disks, planetesimal eccentricity is usually determined by the gravity of the eccentric disk alone, and is comparable to the disk eccentricity. As a result, the latter imposes a lower limit on collisional velocities of solids, making their growth problematic. In the absence of gas drag, this fragmentation barrier can be alleviated if the gaseous disk rapidly precesses or if its own self-gravity is efficient at lowering disk eccentricity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Reaction nanoscopy of ion emission from sub-wavelength propanediol droplets

Abstract Droplets provide unique opportunities for the investigation of laser-induced surface chemistry. Chemical reactions on the surface of charged droplets are ubiquitous in nature and can provide critical insight into more efficient processes for industrial chemical production. Here, we demonstrate the application of the reaction nanoscopy technique to strong-field ionized nanodroplets of propanediol (PDO). The technique’s sensitivity to the near-field around the droplet allows for the in-situ characterization of the average droplet size and charge. The use of ultrashort laser pulses enables control of the amount of surface charge by the laser intensity. Moreover, we demonstrate the surface chemical sensitivity of reaction nanoscopy by comparing droplets of the isomers 1,2-PDO and 1,3-PDO in their ion emission and fragmentation channels. Referencing the ion yields to gas-phase data, we find an enhanced production of methyl cations from droplets of the 1,2-PDO isomer. Density functional theory simulations support that this enhancement is due to the alignment of 1,2-PDO molecules on the surface. The results pave the way towards spatio-temporal observations of charge dynamics and surface reactions on droplets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

The Pairing of Accreting Massive Black Holes in Multiphase Circumnuclear Disks: the Interplay Between Radiative Cooling, Star Formation, and Feedback Processes

We study the orbital decay of a pair of massive black holes (BHs) with masses 5×10{sup 5} and 10{sup 7} M{sub ⊙}, using hydrodynamical simulations of circumnuclear disks (CNDs) with the alternating presence of sub-grid physics, such as radiative cooling, star formation, supernova feedback, BH accretion, and BH feedback. In the absence of such processes, the orbit of the secondary BH decays over timescales of ∼10 Myr to the center of the CND, where the primary BH resides. When strong dissipation operates in CNDs, fragmentation into massive objects the size of giant molecular clouds with densities in the range 10{sup 4}–10{sup 7} amu cm{sup −3} occurs, causing stochastic torques and hits that can eject the secondary BH from the midplane. Outside the plane, the low-density medium provides only weak drag, and the BH return is governed by inefficient dynamical friction. In rare cases, clump–BH interactions can lead to a faster decay. Feedback processes lead to outflows, but do not significantly change the overall density of the CND midplane. However, with a spherically distributed BH feedback, a hot bubble is generated behind the secondary, which almost shuts off dynamical friction. We dub this phenomenon “wake evacuation.” It leads to delays in the decay, possibly of ∼0.3 Gyr. We discuss the non-trivial implications on the discovery space of the eLISA telescope. Our results suggest that the largest uncertainty in predicting BH merger rates lies in the potentially wide variety of galaxy host systems, with different degrees of gas dissipation and heating, yielding decay timescales from ∼10 to ∼300 Myr.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

On the collapse and violent relaxation of protoglobular clusters

During the formation of stellar systems such as globular clusters, low-mass subcondensations which eventually form stars must retain a geometric size throughout the collapse process that is small compared to the characteristic distance separating them. If the local velocity dispersion of the subcondensations is small, the overall dimension of the system can decrease substantially before reaching a dynamical equilibrium state. The maximum collapse factor is deduced by examining the growth of the velocity dispersion and the spread in arrival times at the origin caused by local and global fluctuations. It is shown, analytically as well as in a series of N-body simulations, that the maximum reduction in the characteristic dimension of a system of N fragments with an initial homogeneous distribution subject to N exp 1/2 fluctuations is proportional to N exp 1/3. Direct physical collisions between low-mass subcondensations are therefore unlikely to occur in protoglobular clusters. The results are discussed in the context of fragmentation and violent relaxation.

Aarseth, S. J.↗
DOE OSTI2019

Activity and Thermostability of GH5 Endoglucanase Chimeras from Mesophilic and Thermophilic Parents

Cellulases from glycoside hydrolase family 5 (GH5) are key endoglucanase enzymes in the degradation of diverse polysaccharide substrates and are used in industrial enzyme cocktails to break down biomass. The GH5 family shares a canonical (βα) 8 -barrel structure, where each (βα) module is essential for the enzyme’s stability and activity. Despite their shared topology, the thermostability of GH5 endoglucanase enzymes can vary significantly, and highly thermostable variants are often sought for industrial applications. Based on the previously characterized thermophilic GH5 endoglucanase Egl5A from Talaromyces emersonii ( Te Egl5A), which has an optimal temperature of 90°C, we created 10 hybrid enzymes with elements of the mesophilic endoglucanase Cel5 from Stegonsporium opalus ( So Cel5) to determine which elements are responsible for enhanced thermostability. Five of the expressed hybrid enzymes exhibit enzyme activity. Two of these hybrids exhibited pronounced increases in the temperature optimum (10 and 20°C), the temperature at which the protein lost 50% of its activity ( T 50 ) (15 and 19°C), and the melting temperature ( T m ) (16.5 and 22.9°C) and extended half-lives ( t 1/2 ) (~240- and 650-fold at 55°C) relative to the values for the mesophilic parent enzyme and demonstrated improved catalytic efficiency on selected substrates. The successful hybridization strategies were validated experimentally in another GH5 endoglucanase, Cel5 from Aspergillus niger ( An Cel5), which demonstrated a similar increase in thermostability. Based on molecular dynamics (MD) simulations of both the So Cel5 and Te Egl5A parent enzymes and their hybrids, we hypothesize that improved hydrophobic packing of the interface between α 2 and α 3 is the primary mechanism by which the hybrid enzymes increase their thermostability relative to that of the mesophilic parent So Cel5.Thermal stability is an essential property of enzymes in many industrial biotechnological applications, as high temperatures improve bioreactor throughput. Many protein engineering approaches, such as rational design and directed evolution, have been employed to improve the thermal properties of mesophilic enzymes. Structure-based recombination has also been used to fuse TIM barrel fragments, and even fragments from unrelated folds, to generate new structures. However, little research has been done on GH5 endoglucanases. In this study, two GH5 endoglucanases exhibiting TIM barrel structure, So Cel5 and Te Egl5A, with different thermal properties, were hybridized to study the roles of different (βα) motifs. This work illustrates the role that structure-guided recombination can play in helping to identify sequence function relationships within GH5 enzymes by supplementing natural diversity with synthetic diversity.

09 BIOMASS FUELS↗
DOE OSTI2025

Supported Organoiridium-Pincer Catalysts for the Nonoxidative Dehydrogenation of High-Density Polyethylene

The iridium-pincer complex {p-OP( t Bu) 2 -C 6 H 2 -2,6-OP( t Bu) 2 ] 2 }Ir(C 2 H 4 ) ( P [Ir]) has been reported as a stable and active catalyst toward alkane dehydrogenation in homogeneous and supported heterogeneous systems. Dehydrogenation has been shown as a practical method toward functional polyolefins, with dehydrogenated high-density polyethylene (deHDPE) demonstrated as a valuable synthon for upcycling, as orthogonal C-H strategies are key to end-of-life upcycling. The heterogenization of P [Ir] on oxides (SiO 2 , Al 2 O 3 , and TiO 2 ; P [Ir]/E y O x ) yields a mixture of organometallic Ir-fragments whose catalytic nonoxidative dehydrogenation activity is modulated by the binding modes of the active metal on the surface. The binding mode was elucidated by a combination of solid-state NMR and XAFS analyses and supported by DFT calculations. Surface binding through the ligand enables active organoiridium that catalyzes internal olefination of deHDPE up to 1.23 mol % at 200 °C under dynamic vacuum. Alternatively, when the organoiridium is bonded though the metal center (Ir-O SiO ), catalyst activity is negligible. Furthermore, the catalytic activity of P [Ir]/SiO 2 showed comparable reactivity with the homogeneous analogue under the same catalytic conditions, and the heterogenized catalyst can be reused up to three cycles. In conclusion, this work highlights the importance of understanding how organometallic precursors react with hydroxylated metal oxide surfaces to establish structure-property relationships.

Hunt, Samuel B. [Argonne National Laboratory (ANL)↗
DOE OSTI2024

Multinucleon transfer in 48 Ti + 48 Ti collisions at 11.5 MeV/nucleon

In this work, experimental data of projectile fragment distributions from a preliminary experimental study of the reaction of 11.5 MeV/nucleon 48 Ti on 48 Ti analyzed with the MARS recoil separator at the Cyclotron Institute of Texas A&M University are presented. Production cross sections, momentum distributions and excitation-energy distributions are extracted and compared with calculations with the Deep Inelastic Transfer (DIT) model and the Constrained Molecular Dynamics model (CoMD). Despite the limited extent of the present dataset, an overall agreement of the models with the data is found pointing at the prevailing nucleon-exchange character of the collisions at this energy.

Souliotis, Georgios↗
DOE OSTI2014

Multi-purpose two- and three-dimensional momentum imaging of charged particles for attosecond experiments at 1 kHz repetition rate

We report on the versatile design and operation of a two-sided spectrometer for the imaging of charged-particle momenta in two dimensions (2D) and three dimensions (3D). The benefits of 3D detection are to discern particles of different mass and to study correlations between fragments from multi-ionization processes, while 2D detectors are more efficient for single-ionization applications. Combining these detector types in one instrument allows us to detect positive and negative particles simultaneously and to reduce acquisition times by using the 2D detector at a higher ionization rate when the third dimension is not required. The combined access to electronic and nuclear dynamics available when both sides are used together is important for studying photoreactions in samples of increasing complexity. The possibilities and limitations of 3D momentum imaging of electrons or ions in the same spectrometer geometry are investigated analytically and three different modes of operation demonstrated experimentally, with infrared or extreme ultraviolet light and an atomic/molecular beam.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Ion-coincidence momentum imaging of three-body Coulomb explosion of formaldehyde in ultrashort intense laser fields

Three-body Coulomb explosion of formaldehyde (H{sub 2}CO) in intense 7- and 35-fs laser fields (1.3 × 10{sup 15} W/cm{sup 2}) has been investigated by using ion-coincidence momentum imaging technique. Two types of explosion pathways from the triply charged state, H{sub 2}CO{sup 3+} → (i) H{sup +} + H{sup +} + CO{sup +} and (ii) H{sup +} + CH{sup +} + O{sup +}, have been identified. It is shown from the momentum correlation of the fragment ions of pathway (i), that the geometrical structure of the molecule is essentially frozen along the H-C-H bending coordinate for the 7-fs case. On the other hand, for a longer pulse duration (35 fs), structural deformation along the C-H stretching and H-C-H bending coordinates is identified, which is ascribed to the nuclear dynamics in the dication states populated within the laser pulse duration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

3D pattern formation of a protein–membrane suspension

Many essential cellular processes, including cell division and the establishment of cell polarity during embryogenesis, are regulated by pattern-forming proteins. These proteins often need to bind to a substrate, such as the cell membrane, onto which they interact and form two-dimensional (2D) patterns. It is unclear how the membrane’s continuity and dimensionality impact pattern formation. Here, we address this gap using the MinDE system, a prototypical example of pattern-forming membrane proteins. We show that when the lipid substrate is fragmented into submicrometer-sized diffusive liposomes, adenosine triphosphate-driven protein–protein interactions generate three-dimensional (3D) spatially extended patterns, despite the complete loss of membrane continuity. Remarkably, these 3D patterns emerge at scales four orders of magnitude larger than the individual liposomes. By systematically varying protein concentration, liposome size, and density, we observed and characterized a variety of 3D dynamical patterns not seen on continuous 2D membranes, including traveling waves, dynamical spirals, and a coexistence phase. Simulations and linear stability analysis of a coarse-grained model revealed that the physical properties of the dispersed membrane effectively rescale both the protein–membrane binding rates and diffusion, two key parameters governing pattern formation and wavelength selection. These findings highlight the robustness of Min’s pattern-forming ability, suggesting that protein–membrane suspensions could serve as an adaptable template for studying out-of-equilibrium self-organization in 3D, beyond in vivo contexts.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Product fine-structure resolved photodissociation dynamics: The A band of H{sub 2}O

The photodissociation dynamics of H{sub 2}O in its first absorption band is investigated on an accurate potential energy surface based on a large number of high-level ab initio points. Several ro-vibrational states of the parent molecule are considered. Different from most previous theoretical studies, the spin-orbit and Λ-doublet populations of the open-shell OH fragment are reported from full-dimensional wave packet calculations. The populations of the two spin-orbit manifolds are in most cases close to the statistical limit, but the Λ-doublet is dominated by the A{sup ″} component, thanks largely to the fast in-plane dissociation of H{sub 2}O(A{sup ~1}A{sup ′′}). Comparisons with experimental data and a Franck-Condon model are generally very good, although some discrepancies exist.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Revealing the Emergence of Classicality Using Nitrogen-Vacancy Centers

The origin of classical reality in our quantum world is a long-standing mystery. Here, we examine a nitrogen-vacancy center in diamond evolving in the presence of its magnetic nuclear spin environment which is formed by the natural appearance of carbon 13 C atoms in the diamond lattice, to study quantum Darwinism—the proliferation of information about preferred quantum states throughout the world via the environment. This redundantly imprinted information accounts for the perception of objective reality, as it is independently accessible by many without perturbing the system of interest. To observe this process, we implement a novel dynamical decoupling scheme that enables the measurement and control of several nuclear spins (the environment $\mathcal{E}$) interacting with a nitrogen vacancy (the system $\mathcal{S}$). Our experiment demonstrates that, in the course of the decoherence of $\mathcal{S}$, redundant information is indeed imprinted onto $\mathcal{E}$, giving rise to incipient classical objectivity—a consensus recorded in redundant copies, and available from the fragments of the nuclear spin environment E, about the state of $\mathcal{S}$. This provides the first laboratory verification of the process responsible for the emergence of the objective classical world from the underlying quantum substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Californium-254 and Kilonova Light Curves

Neutron star mergers o er unique conditions for the creation of the heavy elements and additionally provide a testbed for our understanding of this synthesis known as the r-process. We have performed dynamical nucleosynthesis calculations and identi ed a single isotope, 254 Cf, which has a particularly high impact on the brightness of electromagnetic transients associated with mergers on the order of 15 to 250 days. This is due to the anomalously long half-life of this isotope and the e ciency of ssion thermalization compared to other nuclear channels. We estimate the ssion fragment yield of this nucleus and outline the astrophysical conditions under which 254 Cf has the greatest impact to the light curve. Future observations in the middle-IR which are bright during this regime could indicate the production of actinide nucleosynthesis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP16

ABSTRACT In the CASP16 experiment, our team employed hybrid computational strategies to predict both protein–protein and protein–ligand complex structures. For protein–protein docking, we combined physics‐based sampling—using ClusPro FFT docking and molecular dynamics—with AlphaFold (AF)‐based sampling, followed by AF‐based refinement. Our method produced numerous high‐accuracy complex models, including cases where AF alone failed, underscoring the critical role of physics‐based sampling alongside deep learning‐based refinement. For protein–ligand docking, we integrated the ClusPro LigTBM template‐based approach with a machine learning‐based confidence model for rescoring. The method preserves conserved interaction fragments derived from homologous complexes, followed by local resampling using physics‐based sampling and a diffusion model. Our template‐based strategy achieved a mean lDDT‐PLI of 0.69 across 233 targets, which was highly competitive. These results demonstrate that combining physics‐based modeling with AI‐driven refinement can significantly enhance the accuracy of both protein–protein and protein–ligand structure predictions.

Ashizawa, Ryota [Department of Applied Mathematics↗
DOE OSTI2019

Crystal structure of the 65-kilodalton amino-terminal fragment of DNA topoisomerase I from the gram-positive model organism Streptococcus mutans

Here, we report the first structure of topoisomerase I determined from the gram-positive bacterium, S. mutans. Bacterial topoisomerase I is an ATP-independent type 1A topoisomerase that uses the inherent torsional strain within hyper-negatively supercoiled DNA as an energy source for its critical function of DNA relaxation. Interest in the enzyme has gained momentum as it has proven to be essential in various bacterial organisms. In order to aid in further biochemical characterization, the apo 65-kDa amino-terminal fragment of DNA topoisomerase I from the gram-positive model organism Streptococcus mutans was crystalized and a three-dimensional structure was determined to 2.06 Å resolution via x-ray crystallography. The overall structure illustrates the four classic major domains that create the traditional topoisomerase I “lock” formation comprised of a sizable toroidal aperture atop what is considered to be a highly dynamic body. A catalytic tyrosine residue resides at the interface between two domains and is known to form a 5’ phosphotyrosine DNA-enzyme intermediate during transient single-stranded cleavage required for enzymatic relaxation of hyper negative DNA supercoils. Surrounding the catalytic tyrosine residue is the remainder of the highly conserved active site. Within 5 Å from the catalytic center, only one dissimilar residue is observed between topoisomerase I from S. mutans and the gram-negative model organism E. coli. Immediately adjacent to the conserved active site, however, S. mutans topoisomerase I displays a somewhat unique nine residue loop extension not present in any bacterial topoisomerase I structures previously determined other than that of an extremophile.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

An approach to grid-to-rod fretting wear modeling using dynamic mortar contact

This article presents the development of a grid-to-rod fretting (GTRF) modeling methodology that utilizes dynamic mortar contact. Here, we leverage a recently developed computational framework for modeling thermomechanical contact in dynamic simulations from the nuclear fuel performance code Bison. Usage of mortar contact ensures a smooth distribution of normal and frictional contact forces, displacements, and velocities on the contact interface, thus facilitating an accurate computation of wear. The integration within an advanced nuclear fuel performance code enables analysis of complex interactions between the fuel, cladding, and spacer grid. Such interactions include swelling, creep, fuel fragmentation, burnup, plenum pressure, and fission gas release. Our methodology is demonstrated via the modeling of two spacer grid geometries and the influence of fuel-cladding mechanical contact on the generation of fretting wear.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets

We develop a formalism for calculating forces on the nuclei within the linear-scaling stochastic density functional theory (sDFT) in a nonorthogonal atom-centered basis set representation (Fabian et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2019, 9, e1412, 10.1002/wcms.1412) and apply it to the Tryptophan Zipper 2 (Trp-zip2) peptide solvated in water. We use an embedded-fragment approach to reduce the statistical errors (fluctuation and systematic bias), where the entire peptide is the main fragment and the remaining 425 water molecules are grouped into small fragments. We analyze the magnitude of the statistical errors in the forces and find that the systematic bias is of the order of 0.065 eV/Å (~1.2 × 10 -3 E h / a 0 ) when 120 stochastic orbitals are used, independently of system size. This magnitude of bias is sufficiently small to ensure that the bond lengths estimated by stochastic DFT (within a Langevin molecular dynamics simulation) will deviate by less than 1% from those predicted by a deterministic calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗