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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Air-stable solution-processed n-channel organic thin film transistors with polymer-enhanced morphology

N,N′-1H,1H-perfluorobutyl dicyanoperylenecarboxydiimide (PDIF-CN{sub 2}) is an n-type semiconductor exhibiting high electron mobility and excellent air stability. However, the reported electron mobility based on spin-coated PDIF-CN{sub 2} film is much lower than the value of PDIF-CN{sub 2} single crystals made from vapor phase deposition, indicating significant room for mobility enhancement. In this study, various insulating polymers, including poly(vinyl alcohol), poly(methyl methacrylate) (PMMA), and poly(alpha-methylstyrene) (PαMS), are pre-coated on silicon substrate aiming to enhance the morphology of the PDIF-CN{sub 2} thin film, thereby improving the charge transport and air stability. Atomic force microscopy images reveal that with the pre-deposition of PαMS or PMMA polymers, the morphology of the PDIF-CN{sub 2} polycrystalline films is optimized in semiconducting crystal connectivity, domain size, and surface roughness, which leads to significant improvement of organic thin-film transistor (OTFT) performance. Particularly, an electron mobility of up to 0.55 cm{sup 2}/V s has been achieved from OTFTs based on the PDIF-CN{sub 2} film with the pre-deposition of PαMS polymer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

A BARYONIC SOLUTION TO THE MISSING SATELLITES PROBLEM

It has been demonstrated that the inclusion of baryonic physics can alter the dark matter densities in the centers of low-mass galaxies, making the central dark matter slope more shallow than predicted in pure cold dark matter simulations. This flattening of the dark matter profile can occur in the most luminous subhalos around Milky Way mass galaxies. Zolotov et al. have suggested a correction to be applied to the central masses of dark matter-only satellites in order to mimic the affect of (1) the flattening of the dark matter cusp due to supernova feedback in luminous satellites and (2) enhanced tidal stripping due to the presence of a baryonic disk. In this paper, we apply this correction to the z = 0 subhalo masses from the high resolution, dark matter-only Via Lactea II (VL2) simulation, and find that the number of massive subhalos is dramatically reduced. After adopting a stellar mass to halo mass relationship for the VL2 halos, and identifying subhalos that are (1) likely to be destroyed by stripping and (2) likely to have star formation suppressed by photo-heating, we find that the number of massive, luminous satellites around a Milky Way mass galaxy is in agreement with the number of observed satellites around the Milky Way or M31. We conclude that baryonic processes have the potential to solve the missing satellites problem.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90 Sm 10 . The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the system originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.

36 MATERIALS SCIENCE↗
DOE OSTI2024

DUNE Phase II: scientific opportunities, detector concepts, technological solutions

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy toward the implementation of this leading-edge, large-scale science project. The 2023 report of the US Particle Physics Project Prioritization Panel (P5) reaffirmed this vision and strongly endorsed DUNE Phase I and Phase II, as did the European Strategy for Particle Physics. While the construction of the DUNE Phase I is well underway, this White Paper focuses on DUNE Phase II planning. DUNE Phase-II consists of a third and fourth far detector (FD) module, an upgraded near detector complex, and an enhanced 2.1 MW beam. The fourth FD module is conceived as a “Module of Opportunity”, aimed at expanding the physics opportunities, in addition to supporting the core DUNE science program, with more advanced technologies. This document highlights the increased science opportunities offered by the DUNE Phase II near and far detectors, including long-baseline neutrino oscillation physics, neutrino astrophysics, and physics beyond the standard model. It describes the DUNE Phase II near and far detector technologies and detector design concepts that are currently under consideration. A summary of key R&D goals and prototyping phases needed to realize the Phase II detector technical designs is also provided. DUNE's Phase II detectors, along with the increased beam power, will complete the full scope of DUNE, enabling a multi-decadal program of groundbreaking science with neutrinos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Virtual Environment for Testing Software-Defined Networking Solutions for Scientific Workflows

Recent developments in software-defined infrastructures promise that scientific workflows utilizing supercomputers, instruments, and storage systems will be dynamically composed and orchestrated using software at unprecedented speed and scale in the near future. Testing of the underlying networking software, particularly during initial exploratory stages, remains a challenge due to potential disruptions, and resource allocation and coordination needed over the multi-domain physical infrastructure. To overcome these challenges, we develop the Virtual Science Network Environment (VSNE) that emulates the multi-site host, storage, and network infrastructure using Virtual Machines (VMs), wherein the production and nascent software can be tested. Within each VM, which represents a site, the hosts and local-area networks are emulated using Mininet, and the Software-Defined Network (SDN) controllers and service daemon codes are natively run to support dynamic provisioning of network connections. Additionally, Lustre filesystem support at the sites and an emulation of the long-haul network using Mininet, are provided using separate VMs. As case studies, we describe Lustre file transfers using XDD, Red5 streaming service demonstration, and an emulated experiment with remote monitoring and steering modules, all supported over dynamically configured connections using SDN controllers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Film breakdown and nano-porous Mg(OH) 2 formation from corrosion of magnesium alloys in salt solutions

In this paper, small angle neutron scattering (SANS) and scanning transmission electron microscopy (STEM) were used to study film formation by magnesium alloys AZ31B (Mg-3Al-1Zn base) and ZE10A (Elektron 717, E717: Mg-1Zn + Nd, Zr) in H 2 O and D 2 O with and without 1 or 5 wt% NaCl. No SANS scattering changes were observed after 24 h D 2 O or H 2 O exposures compared with as-received (unreacted) alloy, consistent with relatively dense MgO-base film formation. However, exposure to 5 wt% NaCl resulted in accelerated corrosion, with resultant SANS scattering changes detected. The SANS data indicated both particle and rough surface (internal and external) scattering, but with no preferential size features. The films formed in 5 wt% NaCl consisted of a thin, inner MgO-base layer, and a nano-porous and filamentous Mg(OH) 2 outer region tens of microns thick. Chlorine was detected extending to the inner MgO-base film region, with segregation of select alloying elements also observed in the inner MgO, but not the outer Mg(OH) 2 . Modeling of the SANS data suggested that the outer Mg(OH) 2 films had very high surface areas, consistent with loss of film protectiveness. Finally, implications for the NaCl corrosion mechanism, and the potential utility of SANS for Mg corrosion, are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Numerical calculation of protein-ligand binding rates through solution of the Smoluchowski equation using smooth particle hydrodynamics

We demonstrate the accuracy and effectiveness of a Lagrangian particle-based method, smoothed particle hydrodynamics (SPH), to study diffusion in biomolecular systems by numerically solving the time-dependent Smoluchowski equation for continuum diffusion. The numerical method is first verified in simple systems and then applied to the calculation of ligand binding to an acetylcholinesterase monomer. Unlike previous studies, a reactive Robin boundary condition (BC), rather than the absolute absorbing (Dirichlet) boundary condition, is considered on the reactive boundaries. This new boundary condition treatment allows for the analysis of enzymes with "imperfect" reaction rates. Rates for inhibitor binding to mAChE are calculated at various ionic strengths and compared with experiment and other numerical methods. We find that imposition of the Robin BC improves agreement between calculated and experimental reaction rates. Although this initial application focuses on a single monomer system, our new method provides a framework to explore broader applications of SPH in larger-scale biomolecular complexes by taking advantage of its Lagrangian particle-based nature.

Pan, Wenxiao↗