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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid

Molecular dynamics (MD) simulations and complementary experiments are used here to understand the inter- and intramolecular structure and conformational properties of ionenes (i.e., cationic polymers formed from condensation reactions) dissolved in an ionic liquid (IL), 1-ethyl-3-methylimidazolium bistriflimide [C 2 mim + ][Tf 2 N - ]. The simulated structural properties are benchmarked against experimental analyses of these same polymers, mainly using dynamic light scattering (DLS) experiments. Four different imidazolium ionenes are considered, corresponding to variations in the chemistry and structure of the repeat units including: (1) poly (decylimidazolium) (PD 10 ); (2) poly (tetraethyleneglycolimidazolium) (PE 10 ); (3) alternating copolymer (P(ED) 5 ); and (4) a block copolymer (PE 5 D 5 ). Detailed computational analyses of the polymer structure and conformational properties were performed, including the radius of gyration, end-to-end distance, torsional distributions, and site-site and spatial distribution functions. Overall, there is a competition between intramolecular associations between the imidazolium groups and the ether sites in the polymers versus the intermolecular interactions of the polymer imidazolium groups with the surrounding anion molecules. The polymer with only ether linkages (PE 10 ) results in the most intramolecular interactions, leading to significant coiling behavior and chain contraction. These strong interactions reduce chain flexibility, but they also result in much more linear chain configurations and alignment of the imidazolium groups. The polymer structure is strongly affected as the concentration of alkyl groups is increased, and we find that the polymer architecture (alternating versus block copolymer) also has an important influence. Furthermore, these detailed observations are important for understanding the connection between the molecular design of imidazolium polymers and their emergent structural properties, which could lead to unique opportunities for creating polymer composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

High-Mach number, laser-driven magnetized collisionless shocks

Collisionless shocks are ubiquitous in space and astrophysical systems, and the class of supercritical shocks is of particular importance due to their role in accelerating particles to high energies. While these shocks have been traditionally studied by spacecraft and remote sensing observations, laboratory experiments can provide reproducible and multi-dimensional datasets that provide complementary understanding of the underlying microphysics. We present experiments undertaken on the OMEGA and OMEGA EP laser facilities that show the formation and evolution of high-Mach number collisionless shocks created through the interaction of a laser-driven magnetic piston and magnetized ambient plasma. Through time-resolved, 2-D imaging we observe large density and magnetic compressions that propagate at super-Alfvenic speeds and that occur over ion kinetic length scales. Electron density and temperature of the initial ambient plasma are characterized using optical Thomson scattering. Measurements of the piston laser-plasma are modeled with 2-D radiation-hydrodynamic simulations, which are used to initialize 2-D particle-in-cell simulations of the interaction between the piston and ambient plasmas. The numerical results show the formation of collisionless shocks, including the separate dynamics of the carbon and hydrogen ions that constitute the ambient plasma and their effect on the shock structure. Furthermore, the simulations also show the shock separating from the piston, which we observe in the data at late experimental times.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Explicit structure-preserving geometric particle-in-cell algorithm in curvilinear orthogonal coordinate systems and its applications to whole-device 6D kinetic simulations of tokamak physics

Explicit structure-preserving geometric particle-in-cell (PIC) algorithm in curvilinear orthogonal coordinate systems is developed. The work reported represents a further development of the structure-preserving geometric PIC algorithm achieving the goal of practical applications in magnetic fusion research. The algorithm is constructed by discretizing the field theory for the system of charged particles and electromagnetic field using Whitney forms, discrete exterior calculus, and explicit non-canonical symplectic integration. In addition to the truncated infinitely dimensional symplectic structure, the algorithm preserves exactly many important physical symmetries and conservation laws, such as local energy conservation, gauge symmetry and the corresponding local charge conservation. As a result, the algorithm possesses the long-term accuracy and fidelity required for first-principles-based simulations of the multiscale tokamak physics. The algorithm has been implemented in the SymPIC code, which is designed for high-efficiency massively-parallel PIC simulations in modern clusters. The code has been applied to carry out whole-device 6D kinetic simulation studies of tokamak physics. A self-consistent kinetic steady state for fusion plasma in the tokamak geometry is numerically found with a predominately diagonal and anisotropic pressure tensor. The state also admits a steady-state sub-sonic ion flow in the range of 10 km s -1 , agreeing with experimental observations and analytical calculations Kinetic ballooning instability in the self-consistent kinetic steady state is simulated. It is shown that high-n ballooning modes have larger growth rates than low-n global modes, and in the nonlinear phase the modes saturate approximately in 5 ion transit times at the 2% level by the E × B flow generated by the instability. These results are consistent with early and recent electromagnetic gyrokinetic simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

High-Resolution Comonomer Sequencing of Blocky Brominated Syndiotactic Polystyrene Copolymers Using 13C NMR Spectroscopy and Computer Simulations

This work demonstrates the first high-resolution comonomer sequencing of Blocky brominated syndiotactic polystyrene (sPS-co-sPS-Br) copolymers based on pentad assign- ments of the quaternary carbon region of the nuclear magnetic resonance spectrum. Copolymers containing p-bromostyrene (Br-Sty) units were prepared in matched sets using postpolymerization bromination methods carried out in the heterogeneous gel state (Blocky) and homogeneous solution state (Random). Quantitative information from the quaternary carbon spectra, heteronuclear multiple bond correlation spectroscopy, electronic structure calculations, and simulated statistically random copolymers was correlated to confirm the carbon resonance assignments for all 20 possible pentad comonomer sequences. Using the experimental pentad sequence prevalences, a computer code was developed to simulate chains with microstructures typical of each sample as a means to visually represent the copolymer blockiness with quantitative precision. Based on the microstructure and distribution of run lengths in these chains, the simulations revealed that the Blocky copolymers contain a high degree of blockiness. By comparing the run lengths in the simulated chains to the average number of styrene units in a crystalline segment of sPS (found by small-angle X-ray scattering), copolymer crystallizability was predicted. For the simulated Blocky B-21% (21 mol % Br-Sty) chain, the probability of randomly selecting a styrene unit in a crystallizable block was 25.8%, while that in the simulated Random R-18% was zero, in excellent agreement with the experimental crystallization behavior measured by differential scanning calorimetry. Additionally, these predictions confirmed that the simulated chains accurately represent the ensemble of chains in their respective copolymer samples. Furthermore, each simulated Blocky chain contained one or more long sPS blocks that paralleled the measured 38-40 styrene units spanning a crystalline segment within the sPS/CCl4 gel. This finding affirmed that the long sPS segments originated from the precise lamellar structure within the heterogeneous gel morphology (i.e., block length is correlated with lamellar thickness). Overall, the ability to tailor the copolymer microstructure through control of the semicrystalline gel morphology opens the door to synthesizing ordered copolymers by postpolymerization functionalization processes with unprecedented levels of compositional control.

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

Searching for dark matter sub-structure with HAWC

Numerical simulations show that the dark matter halos surrounding galaxies are expected to contain many over-densities or sub-halos. The most massive of these sub-halos can be optically observed in the form of dwarf galaxies. However, most lower mass sub-halos are predicted to exist as dark dwarf galaxies: sub-halos like dwarf galaxies with no luminous counterpart. It may be possible to detect these unseen sub-halos from gamma-ray signals originating from dark matter annihilation. The High Altitude Water Cherenkov Observatory (HAWC) is a very high energy (500 GeV to >100 TeV) gamma ray detector with a wide field-of-view and near continuous duty cycle, making HAWC ideal for unbiased sky surveys. We perform a search for gamma ray signals from dark dwarfs in the Milky Way halo with HAWC. We perform a targeted search of HAWC gamma-ray sources which have no known association with lower-energy counterparts, based on an unbiased survey of the entire sky. With no sources found to strongly prefer dark matter models, we calculate the ability of HAWC to observe dark dwarfs. We also compute the HAWC sensitivity to potential future detections for a given model of dark matter substructure. Assuming thermal dark matter, we find the corresponding J-factor of a dark dwarf required to reach the HAWC detection criterion is 5.79× 10 20 GeV 2 cm -5 sr for one particular set of dark matter assumptions. HAWC is found to be able to competitively constrain dark matter annihilation from discovered halos with J-factors on the scale of 10 19 GeV 2 cm -5 sr or greater, with better constraints obtained on dark matter models with >10 TeV masses and sources that transit overhead.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Particle simulation of radio frequency waves with fully-kinetic ions and gyrokinetic electrons

A toroidal particle-in-cell (PIC) code, suitable for investigating nonlinear phenomena in radio frequency (RF) heating and current drive, is developed and verified thereafter through a series of fidelity tests for field solvers and single particle motions in toroidal geometry, where simulation results show good coincidence with analytical prediction. The RF capability is then demonstrated through the integrated benchmarks with linear lower hybrid wave and ion Bernstein wave theory in cylindrical geometry, where the analytic result is easily available. The frequency and mode structure in the simulations agree well with the theoretical prediction.

Lin, Jingbo↗
DOE OSTI2025

Study of self-assembly behavior and ionic conductivity of conjugated liquid crystals with T-shaped facial-polyphilic structure

The unique self-assembly of liquid crystals (LCs), combined with their potential application as organic semiconductors, has become a focus of recent research. Here, a joint experimental and computational study of the self-assembly and ionic conduction was carried out on a series of T-shaped conjugated LCs consisting of three incompatible components. By extending the EOn side-chain length, several experimental evaluations confirmed a decrease of the order-disorder transition temperature, while coarse-grained simulations revealed a structural evolution from a smectic phase to a columnar phase. Ionic conductivity of these molecules was achieved by adding Li salt, leading to a maximum conductivity of 1.1 × 10 −3 siemens per centimeter observed at 120°C. All-atom simulations were performed to examine the Li-ion solvation environment and to evaluate the intrachain and interchain Li-ion hopping mechanisms. The molecule with a long EOn side chain was found to generate a densely distributed network of Li-ion solvation sites, which can facilitate effective interchain hopping to promote ion transport.

Liu, Ziwei [Cornell Univ., Ithaca, NY (United Stat↗
DOE OSTI2019

Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation

Cross-linked chemisorbed n-alkylsilane (CH3(CH2)n-1Si(OH)3) monolayers on amorphous silica surfaces have been studied and their structural properties and frictional performance were compared to those of equivalent monolayers without cross-linkages. The simulations isolated for the first time the effects of both siloxane cross-linkages and the fraction of chains chemisorbed to the surface, providing insight into a longstanding fundamental question in the literature regarding molecular-level structure. The results demonstrate that both cross-linkages and the fraction of chemisorbed chains affect monolayer structure in small but measurable ways, particularly for monolayers constructed from short chains; however, these changes do not appear to have a significant impact on frictional performance.

Materials Science molecular dynamics↗