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Results for “Iterative”
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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Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration
In order to accelerate molecular dynamics simulations using polarizable force fields, we combine a new extended Lagrangian approach that eliminates the self-consistent field step (iEL/0-SCF) with a stochastic integration scheme that allows for a long time step using a multiple time scale algorithm (SIN(R)). We consider different algorithms for the combined scheme that places different components of the nonbonded forces into different time scales, as well as splitting individual nonbonded forces across time scales, to demonstrate that the combined method works well for bulk water as well as for a concentrated salt solution, aqueous peptide, and solvated protein. Depending on system and desired accuracy, the iEL/0-SCF and SIN(R) combination yields lower bound computational speed-ups of ~6–8 relative to a molecular dynamics Verlet integration using a standard SCF solver implemented in the reference program TINKER 8.1. Finally, the combined approach embodies a significant advance for equilibrium simulations in the canonical ensemble of many-body potential energy surfaces for condensed phase systems with speed-ups that exceed what is possible by either method alone.
“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC
To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.
Molecular Basis of Iterative C?H Oxidation by TamI, a Multifunctional P450 Monooxygenase from the Ti
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Bioconjugate Platform for Iterative Backbone N-Methylation of Peptides
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Iterative Exponential Growth Synthesis and Assembly of Uniform Diblock Copolymers
Abstract not provided
Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C–H Functionalization of Indole Alkaloids
Abstract not provided
Iterative structure-based improvement of a fusion-glycoprotein vaccine against RSV
Abstract not provided
Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis
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A multiplexed bacterial two-hybrid for rapid characterization of protein–protein interactions and iterative protein design
Protein-protein interactions (PPIs) are crucial for biological functions and have applications ranging from drug design to synthetic cell circuits. Coiled-coils have been used as a model to study the sequence determinants of specificity. However, building well-behaved sets of orthogonal pairs of coiled-coils remains challenging due to inaccurate predictions of orthogonality and difficulties in testing at scale. To address this, we develop the next-generation bacterial two-hybrid (NGB2H) method, which allows for the rapid exploration of interactions of programmed protein libraries in a quantitative and scalable way using next-generation sequencing readout. We design, build, and test large sets of orthogonal synthetic coiled-coils, assayed over 8,000 PPIs, and used the dataset to train a more accurate coiled-coil scoring algorithm (iCipa). After characterizing nearly 18,000 new PPIs, we identify to the best of our knowledge the largest set of orthogonal coiled-coils to date, with fifteen on-target interactions. Our approach provides a powerful tool for the design of orthogonal PPIs.
Limited-angle x-ray nano-tomography with machine-learning enabled iterative reconstruction engine
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Absolute x-ray energy calibration over a wide energy range using a diffraction-based iterative method
Abstract not provided
Numerical investigation on transverse heat transfer properties in cross section of full size Nb{sub 3}Sn CICC ITER conductor
The contact mechanical characteristics in the cross section of the Nb{sub 3}Sn cable are sensitive to the cryogenic cooling and cyclic transverse electromagnetic loads, which may affect the cable’s performance. In this paper, based on a proposed discrete dynamic model (DEM), where the contact heat transfer among strands and the convective heat transfer in liquid helium are taken into account, the cooling process under two heat transfer mechanisms is performed. Simulation results show that the temperature variation of Poloidal Field Insert Sample (PFIS) cable with time agrees well with the existing experimental results, and the role of contact heat transfer cannot be neglected during cryogenic cooling. It is obtained from the further analysis that the effect of contact heat transfer becomes more prominent with the decrease of mass flow rate of liquid helium, which leads to the stress status within cable changed significantly. With the temperature boundary condition imposed on the cable radial direction, the effective thermal conductivity (ETC) of cable can be obtained. It can be found that the ETC increases with increasing the transverse loads and is sensitive to the low temperature environment, while it is not affected by load cycles basically. These results may provide the guide for the design and application of the future CICC conductors.
Effect of reflections on 2D tomographic reconstructions of filtered cameras and on interpreting spectroscopic measurements in the JET ITER-like wall divertor
Considering reflections from metallic wall surfaces in generation of tomographic reconstructions of the tangentially viewing, visible-range spectroscopic divertor cameras in JET has been observed to yield enhanced spatial accuracy and significant reduction of emission artifacts in experimentally resolved 2D line emission distributions. Neglection of reflections in the tomography process was found to lead to overestimation of the emission near the wall surfaces by up to a factor of 4, as well as to formation of bright emission artifacts between the main emission regions and the wall surfaces, comprising locally up to 50% of the emission. Mimicking divertor spectroscopy measurements by integrating the tomographic reconstructions along vertical lines-of-sight implies that reflections comprise 15%–25% of the observed line-integrated emission peaks. Additionally, the spatial differences in the reflection contribution between the different lines-of-sight are less pronounced than in the 2D reconstructions due to the dominance of the brightest emission regions through which the spectroscopic lines-of-sight pass. However, postprocessing EDGE2D-EIRENE simulations using the CHERAB code and synthetic spectroscopy suggests a decrease of the spectroscopically inferred divertor electron temperature by up to 75%, when redistribution of the observed light due to reflections is considered.
Alpha particle channeling in ITER
Alpha particle channeling, the attempt to extract energy from high-energy fusion alpha particles using a combination of high- and low-frequency waves introduced in the plasma with antennae, is studied using a guiding center code. We examine the effect of the combination of cooling caused by a cyclotron mode, particle diffusion due to Alfvén modes introduced for ash removal, the inclusion of microturbulent diffusion, and the slowing down of the alpha particles on electrons. Induced cooling is achieved with a cyclotron resonance, producing additional losses of particles above 3.5 MeV in an amount about equal to the prompt loss. The removal of the low-energy cooled particles by additional modes or by microturbulent diffusion is the hardest challenge for alpha channeling. The cooled alpha particles remain deep in the plasma center, so for this removal, the method used must be capable of providing transport from the plasma center to the edge without also causing losses of high-energy particles.
ITER and the prospects for commercial fusion
Abstract not provided.