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Results for “PAIRING INTERACTIONS”

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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The conserved AAA ATPase PCH-2 distributes its regulation of meiotic prophase events through multiple meiotic HORMADs in C. elegans

During meiotic prophase, the essential events of homolog pairing, synapsis, and recombination are coordinated with meiotic progression to promote fidelity and prevent aneuploidy. The conserved AAA+ ATPase PCH-2 coordinates these events to guarantee crossover assurance and accurate chromosome segregation. How PCH-2 accomplishes this coordination is poorly understood. Here, we provide evidence that PCH-2 decelerates pairing, synapsis and recombination in C. elegans by remodeling meiotic HORMADs. We propose that PCH-2 converts the closed versions of these proteins, which drive these meiotic prophase events, to unbuckled conformations, destabilizing interhomolog interactions and delaying meiotic progression. Further, we find that PCH-2 distributes this regulation among three essential meiotic HORMADs in C. elegans: PCH-2 acts through HTP-3 to regulate pairing and synapsis, HIM-3 to promote crossover assurance, and HTP-1 to control meiotic progression. In addition to identifying a molecular mechanism for how PCH-2 regulates interhomolog interactions, our results provide a possible explanation for the expansion of the meiotic HORMAD family as a conserved evolutionary feature of meiosis. Taken together, our work demonstrates that PCH-2’s remodeling of meiotic HORMADs has functional consequences for the rate and fidelity of homolog pairing, synapsis, recombination and meiotic progression, ensuring accurate meiotic chromosome segregation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

Partridge, Harry↗
DOE OSTI2024

Temperature and density dependent pair potential for deuterium under shock

Large-scale classical molecular dynamics (CMD) simulations naturally include the microscopic physics necessary for atomistic modeling of shock release at the ablator-fuel interface in an inertial confinement fusion (ICF) capsule. Here, the multi-megabar shocks utilized in ICF experiments can drive the deuterium fuel from ambient to electron volt temperatures (T) and multi-fold compression. Modeling interatomic interactions over such an extreme range of conditions is challenging for empirical bond order potentials. We generate a pair potential for deuterium with explicit temperature and mass density dependence from ab initio density functional theory molecular dynamics using the iterative Boltzmann inversion method. This potential accurately reproduces the radial distribution functions and pressures from DFT in CMD equilibrium simulations across a wide range of thermodynamic conditions, yet fails to return the expected Hugoniot relations when used in direct CMD shock simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Screening for High Conductivity/Low Viscosity Ionic Liquids Using Product Descriptors

We seek to optimize Ionic liquids (ILs) for application to redox flow batteries. As part of this effort, we have developed a computational method for suggesting ILs with high conductivity and low viscosity. Since ILs consist of cation-anion pairs, we consider a method for treating ILs as pairs using product descriptors for QSPRs, a concept borrowed from the prediction of protein-protein interactions in bioinformatics. We demonstrate the method by predicting electrical conductivity, viscosity, and melting point on a dataset taken from the ILThermo database on June 18th, 2014. The dataset consists of 4,329 measurements taken from 165 ILs made up of 72 cations and 34 anions. In conclusion, we benchmark our QSPRs on the known values in the dataset then extend our predictions to screen all 2,448 possible cation-anion pairs in the dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

SN 2010mb: Direct evidence for a supernova interacting with a large amount of hydrogen-free circumstellar material

We present our observations of SN 2010mb, a Type Ic supernova (SN) lacking spectroscopic signatures of H and He. SN 2010mb has a slowly declining light curve (LC) (∼600 days) that cannot be powered by {sup 56}Ni/{sup 56}Co radioactivity, the common energy source for Type Ic SNe. We detect signatures of interaction with hydrogen-free circumstellar material including a blue quasi-continuum and, uniquely, narrow oxygen emission lines that require high densities (∼10{sup 9} cm{sup –3}). From the observed spectra and LC, we estimate that the amount of material involved in the interaction was ∼3 M {sub ☉}. Our observations are in agreement with models of pulsational pair-instability SNe described in the literature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Toward Long-Range Entanglement between Electrically Driven Single-Molecule Magnets

Over the past two decades, several molecules have been explored as possible building blocks of a quantum computer, a device that would provide exponential speedups for a number of problems, including the simulation of large, strongly correlated chemical systems. Achieving strong interactions and entanglement between molecular qubits remains an outstanding challenge. In this research, we show that the TbPc 2 single-molecule magnet has the potential to overcome this obstacle because of its sensitivity to electric fields stemming from the hyperfine Stark effect. We show how this feature can be leveraged to achieve long-range entanglement between pairs of molecules using a superconducting resonator as a mediator. Our findings suggest that the molecule–resonator interaction is near the edge of the strong-coupling regime and could potentially pass into it given a more detailed, quantitative understanding of the TbPc 2 molecule.

superconducting resonator↗
DOE OSTI2014

Constraints on the hadronic content of gamma ray bursts

The IceCube High-energy Neutrino Telescope has been collecting data since 2006. Conversely, hundreds of gamma-ray bursts (GRBs) have been detected by the GRB Monitor on board Fermi since its launch in 2008. So far no neutrino event has been associated with a GRB, despite many models predicting the generation of high-energy neutrinos through GRB photon interaction with PeV protons in the GRB jet. We use the non-detection of neutrinos to constrain the hadronic content of GRB jets independent of jet model parameters. Assuming a generic particle spectrum of E {sup –α} with α = 2, we find that the ratio of the energy carried by pions to that in electrons has to be small f {sub π}/f{sub e} ≲ 0.24 at 95% confidence level. A distribution of spectral slopes can lower f {sub π}/f{sub e} by orders of magnitude. Another limit, independent of neutrinos, is obtained if one ascribes the measured Fermi/Large Area Telescope GeV gamma-ray emission to pair-photon cascades of high-energy photons resulting from (the same photon-hadronic interactions and subsequent) neutral pion decays. Based on the generally observed MeV-to-GeV GRB fluence ratio of ≈10, we show that f {sub π}/f{sub e} ≲ 0.3. In some bursts, this ratio is as low as unity, f {sub π}/f{sub e} ≲ 0.03. These findings add to mounting doubts regarding the presence of PeV protons in GRB jets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Interlayer Pairing Symmetry of Composite Fermions in Quantum Hall Bilayers

Here, we study the pairing symmetry of the interlayer paired state of composite fermions in quantum Hall bilayers. Based on the Halperin-Lee-Read (HLR) theory, the effect of the long-range Coulomb interaction and the internal Chern-Simons gauge fluctuation is analyzed with the random-phase approximation beyond the leading order contribution in small momentum expansion, and we observe that the interlayer paired states with a relative angular momentum $l=+1$ are energetically favored for filling ν=$\frac{1}2$+$\frac{1}2$ and $\frac{1}4$+$\frac{1}4$. The degeneracy between states with $±l$ is lifted by the interlayer density-current interaction arising from the interplay of the long-range Coulomb interaction and the Chern-Simons term in the HLR theory.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Using an Atom Interferometer to Infer Gravitational Entanglement Generation

If gravitational perturbations are quantized into gravitons in analogy with the electromagnetic field and photons, the resulting graviton interactions should lead to an entangling interaction between massive objects. We suggest a test of this prediction. To do this, we introduce the concept of interactive quantum information sensing. This novel sensing protocol is tailored to provable verification of weak dynamical entanglement generation between a pair of systems. We show that this protocol is highly robust to typical thermal noise sources. The sensitivity can moreover be increased both using an initial thermal state and/or an initial phase of entangling via a non-gravitational interaction. We outline a concrete implementation testing the ability of the gravitational field to generate entanglement between an atomic interferometer and mechanical oscillator. Preliminary numerical estimates suggest that near-term devices could feasibly be used to perform the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission

In search for a qualitative understanding of the effects of molecular packing on singlet fission (SF) rate, a simplified version of the frontier orbital model is described and illustrated on a pair of tetracene molecules. To identify all favorable physically accessible pair geometries, all significant local maxima of the square of the electronic matrix element for SF have been located within the six-dimensional space of possible arrangements of two rigid bodies, using a grid of over 4.7 × 10 8 pair geometries. Those at which the molecules interpenetrate were excluded using a hard-sphere model. The effects of intermolecular interaction on the SF energy balance and thus its rate constant k SF were approximated using Marcus theory at each of the maxima using the same simplified version of the frontier orbital model. Starting at these local maxima, the pair geometries were optimized for maximum k SF and the 21 best are reported along with their computed Davydov splitting and triplet biexciton binding energies. The optimal pair structures at the resulting maxima follow qualitative rules published previously and further elaborated here.

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

Implications of CMS analysis of photon-photon interactions for photon PDFs

As part of a recent analysis of exclusive two-photon production of W + W – pairs at the LHC, the CMS experiment used di-lepton data to obtain an “effective” photon-photon luminosity. We show how the CMS analysis on their 8 TeV data, along with some assumptions about the likelihood for events in which the proton breaks up to pass the selection criteria, can be used to significantly constrain the photon parton distribution functions, such as those from the CTEQ, MRST, and NNPDF collaborations. We compare the data with predictions using these photon distributions, as well as the new LUXqed photon distribution. We study the impact of including these data on the NNPDF2.3QED, NNPDF3.0QED and CT14QEDinc fits. We find that these data place a useful and complementary cross-check on the photon distribution, which is consistent with the LUXqed prediction while suggesting that the NNPDF photon error band should be significantly reduced. Additionally, we propose a simple model for describing the two-photon production of W + W – at the LHC. In conclusion, using this model, we constrain the number of inelastic photons that remain after the experimental cuts are applied.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1981

Interactive initialization of heat flux parameters for numerical models using satellite temperature measurements

Day/night Heat Capacity Mapping Mission image pairs over Kansas and Indiana were used to examine the spatial variation of moisture availability on the mesoscale. Of particular concern was whether patterns of moisture availability and thermal inertia, as well as surface heat fluxes, respond to significant spatial variations in the rainfall pattern. A temperature analysis for the Indiana case is presented.

Carlson, T. N.↗
DOE OSTI2020

A large accessory protein interactome is rewired across environments

To characterize how protein-protein interaction (PPI) networks change, we quantified the relative PPI abundance of 1.6 million protein pairs in the yeast Saccharomyces cerevisiae across 9 growth conditions, with replication, for a total of 44 million measurements. Our multi-condition screen identified 13,764 pairwise PPIs, a 3-fold increase over PPIs identified in one condition. A few 'immutable' PPIs are present across all conditions, while most 'mutable' PPIs are rarely observed. Immutable PPIs aggregate into highly connected 'core' network modules, with most network remodeling occurring within a loosely connected 'accessory' module. Mutable PPIs are less likely to co-express, co-localize, and be explained by simple mass action kinetics, and more likely to contain proteins with intrinsically disordered regions, implying that environment-dependent association and binding is critical to cellular adaptation. Our results show that protein interactomes are larger than previously thought and contain highly dynamic regions that reorganize to drive or respond to cellular changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Quantification of the transferability of a designed protein specificity switch reveals extensive epistasis in molecular recognition

Re-engineering protein–protein recognition is an important route to dissecting and controlling complex interaction networks. Experimental approaches have used the strategy of “second-site suppressors,” where a functional interaction is inferred between two proteins if a mutation in one protein can be compensated by a mutation in the second. Mimicking this strategy, computational design has been applied successfully to change protein recognition specificity by predicting such sets of compensatory mutations in protein–protein interfaces. To extend this approach, it would be advantageous to be able to “transplant” existing engineered and experimentally validated specificity changes to other homologous protein–protein complexes. Here, we test this strategy by designing a pair of mutations that modulates peptide recognition specificity in the Syntrophin PDZ domain, confirming the designed interaction biochemically and structurally, and then transplanting the mutations into the context of five related PDZ domain–peptide complexes. We find a wide range of energetic effects of identical mutations in structurally similar positions, revealing a dramatic context dependence (epistasis) of designed mutations in homologous protein–protein interactions. To better understand the structural basis of this context dependence, we apply a structure-based computational model that recapitulates these energetic effects and we use this model to make and validate forward predictions. The context dependence of these mutations is captured by computational predictions, our results both highlight the considerable difficulties in designing protein–protein interactions and provide challenging benchmark cases for the development of improved protein modeling and design methods that accurately account for the context.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Out-of-phase Andreev transports in a double-quantum-dot Cooper-pair splitter

We investigate the Andreev transports through a double-quantum-dot Cooper-pair splitter with an additional direct coupling between the dots. It is found that when finite magnetic flux is applied through this structure, its induced phase adjusts the local and crossed Andreev reflections in different manners. Moreover, in the presence of appropriate magnetic flux, the crossed Andreev reflection can be efficiently enhanced, accompanied by the suppression of the local Andreev reflection. Such a result exists in both the linear and nonlinear transport regions, even in the case of strong intradot Coulomb interaction. Therefore, such a work provides a promising scheme to enhance the splitting of the Cooper pair.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Zero-range effective field theory for resonant wino dark matter. Part I. Framework

The most dramatic “Sommerfeld enhancements” of neutral-wino-pair annihilation occur when the wino mass is near a critical value where there is a zero-energy S-wave resonance at the neutral-wino-pair threshold. Near such a critical mass, low-energy winos can be described by a zero-range effective field theory in which the winos interact nonperturbatively through a contact interaction. The effective field theory is controlled by a renormalization-group fixed point at which the neutral and charged winos are degenerate in mass and their scattering length is infinite. The parameters of the zero-range effective field theory can be determined by matching wino-wino scattering amplitudes calculated by solving the Schrödinger equation for winos interacting through a potential due to the exchange of weak gauge bosons. If the wino mass is larger than the critical value, the resonance is a wino-pair bound state. As a result, the power of the zero-range effective field theory is illustrated by calculating the rate for formation of the bound state in the collision of two neutral winos through the emission of two soft photons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Investigating the non-classical M-H 2 bonding in OsClH 3 (PPh 3 ) 3

Dihydrogen ligation to metal centers results in a wide range of metal-hydrogen interactions. Compounds containing non-classical dihydrogen ligands in which the H-H contacts are significantly longer than the 0.74 A distance found in solid H 2 are classified as Kubas-like compounds, stretched dihydrogen ligands, or compressed dihydrides, depending on the H-H contact length. Compounds containing stretched dihydrogen and compressed dihydride ligands are somewhat rare. Developing a more complete understanding of the metal-hydrogen and hydrogen-hydrogen interactions in these species may provide insights into the mechanisms for the oxidative addition reaction and hydrogen storage. Here, we use diffraction and inelastic neutron scattering (INS) measurements, paired with both molecular and solid-state density functional theory (DFT), to fully characterize the nature of the metal-hydrogen and hydrogen-hydrogen interactions in a previously reported compound, OsClH 3 (PPh 3 ) 3 . In that report, the H-H distance was measured as 1.48(2) A by single-crystal neutron diffraction and was described as a "stretched" dihydrogen. The INS-generated phonon density of states is well described by the DFT calculations, including those normal modes dominated by the vibrational motions of the three Os-ligated hydrogen atoms. Additionally, the resulting calculated electron charge density landscape indicates that there is no remnant bonding character between the Os-ligated hydrogen atoms in the compound. Based on these findings, we update the understanding of the metal-hydrogen bonding in this complex and reclassify it as a compressed dihydride. As such, OsClH 3 (PPh 3 ) 3 represents a rare example of a non-classical compressed dihydride species.

08 HYDROGEN↗
DOE OSTI2016

Falicov-Kimball model extended by pair hopping of d-electrons

The effect of the pair hopping of d-electrons has been examined in an exact diagonalization techniqueon a four-site square cluster using extended Falicov-Kimball model. This hopping interaction shifts the critical f-level energy (E{sub c}) at which valence transition occurs. Sharp peaks are observed in the specific heat curves and pair hopping decreases the peak height indicating a reduction in the number of density of states. Antiferromagnetic ordering as well as Curie-like behavior has been observed in the spin susceptibility (χ) characteristics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗