SEARCH · Engineering Papers

Results for “interaction regions”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 649 records · Page 36

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Localization and functional exploration of leiomodin-2’s C-terminal binding sites

Striated muscle contraction occurs through interactions between overlapping myosin-based thick and actin-based thin filaments within the sarcomere. For effective contraction to occur, the length of the thin filament must be maintained to allow for sufficient overlap with the thick filament. The proteins leiomodin and tropomodulin compete for binding at the pointed end of thin filaments to regulate their length, utilizing their homologous N-terminal actin and tropomyosin binding sites. Leiomodin also has a region called the C-terminal extension, absent in tropomodulin. In this region, the cardiac isoform (leiomodin-2) contains additional actin-binding sites that enable it to bind along the sides of thin filaments in a Ca2+-dependent manner. Here, using nuclear magnetic resonance spectroscopy, we localize the regions of the C-terminal extension that contain residues involved in thin filament side-binding. Using co-sedimentation assays, we reveal that these regions can independently bind thin filaments and discover that the poly-proline region plays a role as a linker, maintaining an adequate distance between two of the regions required for effective interaction to occur. In addition to its role in side-binding, we provide direct evidence that the poly-proline region interacts with profilin and propose a new mechanism by which leiomodin-2 may assist in the polymerization of profilin-bound actin at thin filament pointed ends.

ACTIN-BINDING PROTEINS↗

DOE OSTI2025

Structural Characterization of Linker Shielding in ADC Site-Specific Conjugates

Background/Objectives: Antibody–Drug Conjugates (ADCs) have rapidly evolved from early, rudimentary conjugates to highly targeted and precisely engineered molecules. Despite notable clinical successes, ADCs continue to face significant challenges, including aggregation and high hydrophobicity driven by high drug-to-antibody ratios (DARs), premature payload release, dose-limiting toxicities, and suboptimal pharmacokinetics. While site-specific linker–payload conjugation has improved ADC homogeneity and stability, the structural basis of antibody–linker interactions at specific sites remains underexplored. Methods: In this work, we present the crystal structures of trastuzumab Fab and Fc domains site-specifically conjugated with a cleavable linker–payload. Results: Our findings suggest that pockets within both Fab and Fc regions may interact with and shield the linker portion of the conjugate. Conclusions: These insights highlight the previously underappreciated potential of structure-based design to drive the optimization of ADC linker chemistry and facilitate the co-design of bespoke linker–payloads tailored to individual antibody conjugation sites.

Jaime-Garza, Maru [Discovery Chemistry, Merck & Co↗

DOE OSTI2025

Transmission Electron Microscopy Characterization of Fuel Cladding Chemical Interaction between Minor Actinides bearing U-Pu-Zr Fuel and AIM1 Cladding

Minor actinides (MA) significantly contribute to the long-term radiotoxicity of spent nuclear fuel (SNF). Separating MA from SNF and incorporating it into metallic fuels for fast reactor transmutation is a potential method to reduce this radiotoxicity. Here, this study focuses on transmission electron microscopy characterization of two samples from the fuel cladding chemical interaction (FCCI) region of an americium (Am) and neptunium (Np)-bearing (MA-bearing) uranium-plutonium-zirconium (U-Pu-Zr) fuel irradiated in the Phenix fast reactor to 9.5 % FIMA burnup at approximately 550 °C cladding temperature. The results show that despite the complex chemical interactions between MA and AIM1 cladding elements, excessive FCCI was not induced, and Am penetration depth in the cladding limited to less than 4 µm. Np remained mostly inside fuel. The Zr-rich compounds layer effectively limited the accumulation of lanthanide on the inner cladding surface. Overall, the FCCI behavior between investigated MA-bearing U-Pu-Zr fuel and AIM1 cladding is benign.

Chemical interaction↗

DOE OSTI2022

Natural and anthropogenic controls on lake water‐level decline and evaporation‐to‐inflow ratio in the conterminous United States

Abstract Lake water levels are integral to lake function, but hydrologic changes from land and water management may alter lake fluctuations beyond natural ranges. We constructed a conceptual model of multifaceted drivers of lake water levels and evaporation‐to‐inflow ratio (Evap : Inflow). Using a structural equation modeling framework, we tested our model on (1) a national subset of lakes in the conterminous United States with minimal water management to describe natural drivers of lake hydrology and (2) five ecoregional subsets of lakes to explore regional variation in water management effects. Our model fits the national and ecoregional datasets and explained up to 47% of variation in Evap : Inflow, 38% of vertical water level decline, and 79% of horizontal water level decline (littoral exposure). For lakes with minimal water management, Evap : Inflow was related to lake depth ( β = −0.31) and surface inflow ( β = −0.44); vertical decline was related to annual climate (e.g., precipitation β = −0.18) and water management ( β = −0.21); and horizontal decline was largely related to vertical decline ( β = 0.73) and lake morphometry (e.g., depth β = −0.18). Anthropogenic effects varied by ecoregion and likely reflect differences in regional water management and climate. In the West, water management indicators were related to greater vertical decline ( β = 0.38), whereas in the Midwest, these indicators were related to more stable and full lake levels ( β = −0.22) even during drought conditions. National analyses show how human water use interacts with regional climate resulting in contrasting impacts to lake hydrologic variation in the United States.

Fergus, C. Emi↗

NASA NTRS1993

Luminosities of H alpha emitting regions in a pair of interacting galaxies in the Bootes void

Luminosities of H alpha emission from a pair of interacting galaxies in the low density environment of the Bootes void are presented. CG 692 (IRAS 1519+5050) has an H alpha luminosity of 2 x 10(exp 42) ergs s(exp -1), indicating a star formation rate of 18.4 solar mass yr(exp -1). Individual extranuclear H alpha regions have luminosities of approximately 10(exp 40) ergs s(exp -1). These luminosities are similar to those found for H II regions in bright, late-type galaxies in more densely populated parts of the Universe.

Weistrop, D.↗

DOE OSTI2021

Neutrino(antineutrino)–nucleus interactions in the shallow- and deep-inelastic scattering regions

In $\nu /\bar{\nu }$–nucleon/nucleus interactions shallow inelastic scattering ($\text{SIS}$) is technically defined in terms of the four-momentum transfer to the hadronic system as non-resonant meson production with $Q^2 \lessapprox 1 \text {GeV}^2$. This non-resonant meson production intermixes with resonant meson production in a regime of similar effective hadronic mass W of the interaction. As $Q^2$ grows and surpasses this $ ≈1 \text{GeV}^2$ limit, non-resonant interactions begin to take place with quarks within the nucleon indicating the start of deep inelastic scattering ($\text{DIS}$). To essentially separate this resonant plus non-resonant meson production from $\text{DIS}$ quark-fragmented meson production, a cut of 2 $\text{GeV}$ in W of the interactions is generally introduced. However, since experimentally mesons from resonance decay cannot be separated from non-resonant produced mesons, $\text{SIS}$ for all practical purposes in this review has been defined as inclusive meson production that includes non-resonant plus resonant meson production and the interference between them. Experimentally then for $W \lessapprox 2 \text{GeV}$ inclusive meson production with $W \gtrapprox (M_N + M_π)$ and all $Q^2$ is here defined as $\text{SIS}$, while for $W \gtrapprox 2 \text {GeV}$, the kinematic region with $Q^2 \gtrapprox 1 \text{GeV}^2$ is defined as DIS$\text{DIS}$degrees of attention from the community. While the theoretical/phenomenological study of $\nu$–nucleon and $\nu$–nucleus $\text{DIS}$ scattering is advanced, such studies of a large portion of the $\text{SIS}$ region, particularly the $\text{SIS}$ to $\text{DIS}$ transition region, have hardly begun. Experimentally, the $\text{SIS}$ and the $\text{DIS}$ regions for $\nu$–nucleon scattering have minimal results and only in the experimental study of the $\nu$–nucleus $\text{DIS}$ region are there significant results for some nuclei. Inasmuch as current and future neutrino oscillation experiments have contributions from both higher $W \text{SIS}$ and $\text{DIS}$ kinematic regions and these regions are in need of both considerable theoretical and experimental study, this review will concentrate on these $\text{SIS}$ to $\text{DIS}$ transition and $\text{DIS}$ kinematic regions surveying our knowledge and the current challenges.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface

Electrons and ions at metal oxide-water interfaces have a critical role in many phenomena and applications, thus making their properties of considerable interest. We here investigate the behavior of a lithium impurity at the water interface with Li-doped SiO 2 using hybrid density functional based ab initio molecular dynamics simulations. We find that the excess electron donated by the lithium dopant localizes on a surface silicon atom and is partially solvated at the aqueous interface. While the position of the excess electron does not change during our ~60 ps simulation, the lithium cation diffuses from its initial position in the SiO 2 subsurface toward the interface and eventually leaches out of the oxide surface and becomes solvated by four water molecules, forming an aqueous Li+- electron complex at the interface. The degree of interaction between the localized electron and the lithium ion controls not only the energy level of the excess electron but also the extent of structural distortion and hydrogen-bonding at the interface. The results of our study can be relevant for understanding the initial stages of glass corrosion, where alkali ions are leached from the surface region by interactions with water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions

The Perdew-Zunger (PZ) method offers a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier heights or dissociation energies but results in over-correcting the properties well described by SI-uncorrected semi-local functional. One cure to rectify the over-correcting tendency is to scale down the magnitude of SI-correction of each orbital in the many electron region. We have implemented the orbitalwise scaled down SI-correction (OSIC) scheme of Vydrov et al. [J. Chem. Phys. 124, 094108 (2006)] using the Fermi-L owdin SI-correction method. After validating the OSIC implementation with previously reported OSICLSDA results, we examine its performance with the most successful non-empirical SCAN meta-GGA functional. Using different forms of scaling factors to identify one-electron regions, we assess the performance of OSIC-SCAN for a wide range of properties: total energies, ionization potentials and electron affinities for atoms, atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. Our results show that OSIC-SCAN provides superior results than the previously reported OSIC-LSDA, -PBE, and -TPSS results. Furthermore, we propose selective scaling of OSIC (SOSIC) to remove its major shortcoming that destroys the -1/r asymptotic behavior of the potentials. The SOSIC method gives the highest occupied orbital eigenvalues practically identical to those in PZSIC and unlike OSIC provides bound atomic anions even with larger powers of scaling factors. Furthermore, SOSIC compared to PZSIC or OSIC provides more balanced description of total energies and barrier heights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Nonlinear Interaction of Detuned Instability Waves in Boundary-Layer Transition: Resonant-Triad Interaction

The non-equilibrium critical-layer analysis of a system of frequency-detuned resonant-triads is presented using the generalized scaling of Lee. It is shown that resonant-triads can interact nonlinearly within the common critical layer when their (fundamental) Strouhal numbers are different by a factor whose magnitude is of the order of the growth rate multiplied by the wavenumber of the instability wave. Since the growth rates of the instability modes become larger and the critical layers become thicker as the instability waves propagate downstream, the frequency-detuned resonant-triads that grow independently of each other in the upstream region can interact nonlinearly in the later downstream stage. In the final stage of the non-equilibrium critical-layer evolution, a wide range of instability waves with the scaled frequencies differing by almost an Order of (l) can nonlinearly interact. Low-frequency modes are also generated by the nonlinear interaction between oblique waves in the critical layer. The system of partial differential critical-layer equations along with the jump equations are presented here. The amplitude equations with their numerical solutions are given in Part 2. The nonlinearly generated low-frequency components are also investigated in Part 2.

Lee, Sang Soo↗

NASA NTRS1974

An experimental test of the homogeneity of the interstellar medium

Observations of nonthermal continuum radio emission at 750 MHz and hydrogen-line emission at 1420 MHz have been compared in order to test the extent to which cosmic-ray electrons, magnetic fields, and hydrogen gas coexist in the interstellar medium. If the interstellar medium is homogeneous in the sense that its constituents are mixed together and can interact, then regions of line and continuum emission should be spatially correlated. The measurements indicate that at most 28% of continuum emission in the Galaxy comes from such a homogeneous medium. The remaining nonthermal emission agrees in magnitude with the residual emission found by Berkhuijsen after subtraction of the polarized component of nonthermal emission. In addition, the data discussed here show that the major filamentary structures found in the two forms of emission rarely coincide spatially. Consequently, both the average and the exceptional structure in the medium indicate that the synchrotron-radiating magnetoplasma and the neutral hydrogen gas are not closely interacting in the present state of the medium.

Baker, P. L.↗

NASA NTRS1993

Interactive flare sites within an active region complex

We examine here a set of images of an active region complex, acquired on June 24-25, 1980, by the Hard X-ray Imaging Spectrometer on SMM, with the purpose of establishing whether there was any interplay between the frequent activity observed at different sites in the activity center and, in such a case, how the interaction was established. By analyzing both quiet and active orbits we show that, as a rule, activity originating in one region triggers the other region's activity. However, we find little unambiguous evidence for the presence of large-scale interconnecting loops. A comparison of X-ray images with magnetic field observations suggested that we interpret the active region behavior in terms of the interaction between different loop systems, in a scenario quite analogous to the interacting bipole representation of individual flares. We conclude that active region interplay provides an easily observable case to study the time-dependent topology and the mechanisms for the spreading of activity in transient events over all energy scales.

Poletto, G.↗

DOE OSTI2024

First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport

The diffusion of lanthanide fission products plays an important role in the growth of the fuel-cladding chemical interaction (FCCI) region in metallic fuels. The use of a Zr interdiffusion barrier may mitigate the transport of lanthanides from the fuel to the cladding, but the efficacy of such a liner is not yet known. In this paper, the stability and vacancy-mediated diffusion of La, Ce, Pr, and Nd in hexagonal close-packed (HCP) Zr is investigated via density functional theory (DFT) calculations and self-consistent mean field (SCMF) analysis. DFT is used to calculate the formation, binding, and migration energies of vacancies and vacancy-solute pairs. The DFT energetics are used in the KineCluE code to calculate the Onsager transport coefficients. La is found to be the fastest diffusing species in HCP Zr and experiences an almost isotropic diffusion behavior. The other three species (Ce, Pr, and Nd) demonstrate anisotropic diffusion where the diffusion in the basal planes is significantly faster than that along the c-axis. Further, the calculated lanthanide diffusivities in HCP Zr are fitted to an Arrhenius relation and the activation energies and prefactors are reported for the first time. Furthermore, the vacancy drag and the segregation tendencies were analyzed using the calculated off-diagonal transport coefficients. According to our vacancy-mediated diffusion model, lanthanides are expected to be enriched at vacancy sinks at low temperatures, while at high temperatures, lanthanides are depleted at sinks and will preferably diffuse into the bulk. The enrichment/depletion transition temperature depends on the diffusion direction (basal or axial) and hence will be controlled by the grain texture and orientation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Quantitative SANS and multi-model analysis of spacer-dependent micellization of urea-based gemini surfactants

The micellization behavior of urea-based cationic gemini surfactants was investigated using small-angle neutron scattering (SANS) with multi-model form factor analysis. A homologous series of surfactants with urea group included in the hydrophobic tail and polymethylene spacers consisting of two to ten methylene units was analyzed using three form factor models: a core–shell ellipsoid and two variants of homogeneous ellipsoids. The results from all models show a consistent trend of the micelle structures, confirming that the spacer length critically influences micellar geometry, aggregation number, and hydration. The surfactant with four CH 2 groups in the spacer formed the largest micelles with the highest aggregation number, while longer spacers led to progressively smaller, more compact aggregates. The shell hydration—quantified as the volume fraction of heavy water within the hydrophilic region—decreased systematically with increasing spacer length due to enhanced hydrophobicity of the headgroup-spacer region. Intermicellar interactions, modeled as screened Coulomb interaction using the rescaled mean spherical approximation (RMSA), revealed the strongest electrostatic repulsion for the case of four methylene groups in the spacer, corresponding to the highest micellar charge and largest interparticle spacing. The observed spacer-dependent trends were robust across all modeling approaches, demonstrating that the spacer length serves as a key structural determinant of self-assembly in this type of urea-based gemini systems. These findings provide insight into the design of gemini surfactants with tailored aggregation behavior for applications in drug delivery, nanostructure templating, and solubilization technologies.

Core–shell ellipsoid model↗

DOE OSTI2021

The Fall and Rise of the Global Climate Model

Abstract Global models are an essential tool for climate projections, but conventional coarse‐resolution atmospheric general circulation models suffer from errors both in their parameterized cloud physics and in their representation of climatically important circulation features. A notable recent study by Terai et al. (2020, https://doi.org/10.1029/2020ms002274) documents a global model capable of reproducing the regime‐based effect of aerosols on cloud liquid water path expected from observational evidence. This may represent a significant advance in cloud process fidelity in global models. Such models can be expected to give a better estimate of the effective radiative forcing of the climate. If this advance in cloud process representation can be matched by advances in the representation of circulation features such as monsoons, then such models may also be able to navigate the complex tangle between spatially heterogeneous aerosol–cloud interactions and regional circulation patterns. This tight link between aerosol and circulation results in anthropogenic perturbations of climate variables of societal importance, such as regional rainfall distributions. Upcoming global models with km‐scale resolution may improve the regional circulation and be able to take advantage of the Terai et al. (2020, https://doi.org/10.1029/2020ms002274) improvement in cloud physics. If so, an era of significantly improved regional climate projection capabilities may soon dawn. If not, then the improvement in cloud physics might spur intensified efforts on problems in model dynamics. Either way, based on the rapid changes in aerosol emissions in the near future, learning to make reliable projections based on biased models is a skill that will not go out of style.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Response of Extreme Rainfall to Atmospheric Warming and Wetting: Implications for Hydrologic Designs Under a Changing Climate

Understanding the processes of rainfall extremes and their response to anthropogenic climate change is pivotal for improved adaptation of unprecedented flood hazards around the world. Here we take the record-breaking 20 July 2021 storm over central China as an example. We investigate the response of this particular storm to atmospheric warming (i.e., increase in air temperature) and wetting (i.e., increase in atmospheric moisture content) based on a series of convection-permitting model simulations. Our results show non-monotonic changes of the space-time rainfall variability to either increased temperature or atmospheric moisture content. The most extreme rain rate is produced when relative humidity is increased by 20~40 % or temperature is increased by less than 2°C. The non-monotonic rainfall response is more clearly revealed at fine spatial (100-1000 km 2 ) and temporal scales (less than 6 hours) rather than over the entire domain (~10 4 km 2 ) and aggregated over the storm duration (around two days). This is mainly attributable to the distinct feedbacks from atmospheric dynamics (i.e., moisture convergence and interaction with regional topography) rather than regulated by thermodynamic changes alone. Furthermore, atmospheric warming poses notable changes in the vertical structure of storm cells, contributing to reduced areal reduction factors at small spatial scales and short durations, while atmospheric wetting additionally modifies storm evolution properties. Our modeling analyses challenge the existing practices for hydrologic designs under a changing climate, highlighting particular vulnerability for cities or small basins to short-duration rainfall extremes and the resultant flash flood hazards.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Insights Into Nature-Based Climate Solutions: Managing Forests for Climate Resilience and Carbon Stability

Successful implementation of forest management as a nature-based climate solution is dependent on the durability of management-induced changes in forest carbon storage and sequestration. As forests face unprecedented stability risks in the face of ongoing climate change, much remains unknown regarding how management will impact forest stability, or how interactions with climate might shift the response of forests to management across spatiotemporal scales. Here, we used a process-based model to simulate multidecadal projections of forest dynamics in response to changes in management and climate. Simulations were conducted across gradients in forest type, edaphic factors, and management intensity under two alternate radiative forcing scenarios (RCP4.5 and RCP8.5). This allowed for the quantification of forest stability shifts in response to climate change, and the role of management in modulating that response, where ecosystem stability is characterized as the resilience and temporal stability of net primary production, aboveground biomass, and soil carbon. Our results indicate that forest structure is primarily shaped by management, but the same management strategy often produced divergent structures over time, due to interactions with regional climate change. We found that management can be used to increase stability and minimize the release of stored carbon by reducing mortality, but also highlight the regional dependency of management-induced changes in resilience to climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

A native IgE in complex with profilin provides insights into allergen recognition and cross-reactivity

Allergies have become a rising health problem, where plentiful substances can trigger IgE-mediated allergies in humans. While profilins are considered minor allergens, these ubiquitous proteins are primary molecules involved in cross-reactivity and pollen-food allergy syndrome. Here we report the first crystal structures of murine Fab/IgE, with its chains naturally paired, in complex with the allergen profilin from Hevea brasiliensis (Hev b 8). The crystallographic models revealed that the IgE’s six complementarity-determining regions (CDRs) interact with the allergen, comprising a rigid paratope-epitope surface of 926 Å 2 , which includes an extensive network of interactions. Interestingly, we also observed previously unreported flexibility at Fab/IgE’s elbow angle, which did not influence the shape of the paratope. The Fab/IgE exhibits a high affinity for Hev b 8, even when using 1 M NaCl in BLI experiments. Finally, based on the encouraging cross-reactivity assays using two mutants of the maize profilin (Zea m 12), this antibody could be a promising tool in IgE engineering for diagnosis and research applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Prediction of correlation energies using variational subspace valence bond

In the variational subspace valence bond (VSVB) [G. D. Fletcher, J. Chem. Phys. 142, 134112 (2015)] method, the electronic orbitals comprising the wave function correspond to chemically meaningful objects, such as bonds, lone pairs, atomic cores, and so on. Selected regions of a molecule (for example, a single chemical bond, as opposed to all the bonds) can be modeled with different levels of basis set and possible methods for modeling correlation from the other regions. The interactions between the components of a molecule (say, a bond and a neighboring orbital) can then be studied in detail for their impact on a chemical phenomenon while avoiding the expense of necessarily applying the higher levels and methods to the entire molecule. Here, this work presents the theoretical basis for modeling correlation effects between specific electron pairs by incorporating terms in the inter-electronic coordinates (“r 12 ”) into VSVB. The approach is validated with calculations on small systems using single-reference wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗