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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 721 records · Page 40
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DOE OSTI2014

Multiscale modeling of polyisoprene on graphite

The local dynamics and the conformational properties of polyisoprene next to a smooth graphite surface constructed by graphene layers are studied by a multiscale methodology. First, fully atomistic molecular dynamics simulations of oligomers next to the surface are performed. Subsequently, Monte Carlo simulations of a systematically derived coarse-grained model generate numerous uncorrelated structures for polymer systems. A new reverse backmapping strategy is presented that reintroduces atomistic detail. Finally, multiple extensive fully atomistic simulations with large systems of long macromolecules are employed to examine local dynamics in proximity to graphite. Polyisoprene repeat units arrange close to a parallel configuration with chains exhibiting a distribution of contact lengths. Efficient Monte Carlo algorithms with the coarse-grain model are capable of sampling these distributions for any molecular weight in quantitative agreement with predictions from atomistic models. Furthermore, molecular dynamics simulations with well-equilibrated systems at all length-scales support an increased dynamic heterogeneity that is emerging from both intermolecular interactions with the flat surface and intramolecular cooperativity. This study provides a detailed comprehensive picture of polyisoprene on a flat surface and consists of an effort to characterize such systems in atomistic detail.

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

Quantum modelling of hydrogen chemisorption on graphene and graphite

The chemisorption of hydrogen on graphene or graphite is studied within a quantum formalism involving a subsystem coupled to a phonon bath. The subsystem includes the hydrogen atom approaching the surface perpendicularly right on top of a carbon atom which puckers out of the surface. The bath includes the acoustic and optical phonon modes vibrating perpendicularly to the surface. Couplings between subsystem and bath are obtained with a periodic density functional theory calculation. Trapping probabilities are obtained as a function of the hydrogen atom kinetic energy. These results are discussed in the light of the experimental hydrogenation studies performed on graphite by Zecho et al. [J. Chem. Phys. 117, 8486 (2002)] and on graphene by Haberer et al. [Adv. Mater. 23, 4497 (2011)].

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

Electronic properties of graphite in tilted magnetic fields

The minimal nearest-neighbor tight-binding model with the Peierls substitution is employed to describe the electronic structure of Bernal-stacked graphite subject to tilted magnetic fields. We show that while the presence of the in-plane component of the magnetic field has a negligible effect on the Landau level structure at the K point of the graphite Brillouin zone, at the H point it leads to the experimentally observable splitting of Landau levels which grows approximately linearly with the in-plane field intensity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Interaction of the high energy deuterons with the graphite target in the plasma focus devices based on Lee model

Numerical experiments are systematically carried out using the Lee model code extended to compute the ion beams on various plasma focus devices operated with Deuterium gas. The deuteron beam properties of the plasma focus are studied for low and high energy plasma focus device. The energy spectral distribution for deuteron ions ejected from the pinch plasma is calculated and the ion numbers with energy around 1 MeV is then determined. The deuteron–graphite target interaction is studied for different conditions. The yield of the reaction {sup 12}C(d,n){sup 13}N and the induced radioactivity for one and multi shots plasma focus devices in the graphite solid target is investigated. Our results present the optimized high energy repetitive plasma focus devices as an alternative to accelerators for the production of {sup 13}N short lived radioisotopes. However, technical challenges await solutions on two fronts: (a) operation of plasma focus machines at high rep rates for a sufficient period of time (b) design of durable targets that can take the thermal load.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A conversion model of graphite to ultrananocrystalline diamond via laser processing at ambient temperature and normal pressure

The synthesis mechanism of ultrananocrystalline diamond via laser shock processing of graphite suspension was presented at room temperature and normal pressure, which yielded the ultrananocrystalline diamond in size of about 5 nm. X-ray diffraction, high-resolution transmission electron microscopy, and laser Raman spectroscopy were used to characterize the nano-crystals. The transformation model and growth restriction mechanism of high power density with short-pulsed laser shocking of graphite particles in liquid was put forward.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton–graphite system

This paper presents a refined technique to describe two-dimensional phase transitions in dense fluids adsorbed on a crystalline surface. Prediction of parameters of 2D liquid–solid equilibrium is known to be an extremely challenging problem, which is mainly due to a small difference in thermodynamic functions of coexisting phases and lack of accuracy of numerical experiments in case of their high density. This is a serious limitation of various attempts to circumvent this problem. To improve this situation, a new methodology based on the kinetic Monte Carlo method was applied. The methodology involves analysis of equilibrium gas–liquid and gas–solid systems undergoing an external potential, which allows gradual shifting parameters of the phase coexistence. The interrelation of the chemical potential and tangential pressure for each system is then treated with the Gibbs–Duhem equation to obtain the point of intersection corresponding to the liquid/solid–solid equilibrium coexistence. The methodology is demonstrated on the krypton–graphite system below and above the 2D critical temperature. Using experimental data on the liquid–solid and the commensurate–incommensurate transitions in the krypton monolayer derived from adsorption isotherms, the Kr–graphite Lennard–Jones parameters have been corrected resulting in a higher periodic potential modulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Graphite edge controlled registration of monolayer MoS{sub 2} crystal orientation

Transition metal dichalcogenides such as the semiconductor MoS{sub 2} are a class of two-dimensional crystals. The surface morphology and quality of MoS{sub 2} grown by chemical vapor deposition are examined using atomic force and scanning tunneling microscopy techniques. By analyzing the moiré patterns from several triangular MoS{sub 2} islands, we find that there exist at least five different superstructures and that the relative rotational angles between the MoS{sub 2} adlayer and graphite substrate lattices are typically less than 3°. We conclude that since MoS{sub 2} grows at graphite step-edges, it is the edge structure which controls the orientation of the islands, with those growing from zig-zag (or armchair) edges tending to orient with one lattice vector parallel (perpendicular) to the step-edge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Atomic friction at exposed and buried graphite step edges: Experiments and simulations

The surfaces of layered materials such as graphite exhibit step edges that affect friction. Step edges can be exposed, where the step occurs at the outmost layer, or buried, where the step is underneath another layer of material. Here, we study friction at exposed and buried step edges on graphite using an atomic force microscope (AFM) and complementary molecular dynamics simulations of the AFM tip apex. Exposed and buried steps exhibit distinct friction behavior, and the friction on either step is affected by the direction of sliding, i.e., moving up or down the step, and the bluntness of the tip. These trends are analyzing in terms of the trajectory of the AFM tip as it moves over the step, which is a convolution of the topography of the surface and the tip shape.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Time-resolved investigations of the non-thermal ablation process of graphite induced by femtosecond laser pulses

We report on the in-situ analysis of the ablation dynamics of the, so-called, laser induced non-thermal ablation process of graphite. A highly oriented pyrolytic graphite is excited by femtosecond laser pulses with fluences below the classic thermal ablation threshold. The ablation dynamics are investigated by axial pump-probe reflection measurements, transversal pump-probe shadowgraphy, and time-resolved transversal emission photography. The combination of the applied analysis methods allows for a continuous and detailed time-resolved observation of the non-thermal ablation dynamics from several picoseconds up to 180 ns. Formation of large, μm-sized particles takes place within the first 3.5 ns after irradiation. The following propagation of ablation products and the shock wave front are tracked by transversal shadowgraphy up to 16 ns. The comparison of ablation dynamics of different fluences by emission photography reveals thermal ablation products even for non-thermal fluences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Atomistic modeling of phonon transport in turbostratic graphitic structures

Thermal transport in turbostratic graphitic systems is investigated by using an atomistic analytical model based on the 4th-nearest-neighbor force constant approximation and a registry-dependent interlayer potential. The developed model is shown to produce an excellent agreement with the experimental data and ab initio results in the calculation of bulk properties. Subsequent analysis of phonon transport in combination with the Green's function method illustrates the significant dependence of key characteristics on the misorientation angle, clearly indicating the importance of this degree of freedom in multi-stacked structures. Selecting three angles with the smallest commensurate unit cells, the thermal resistance is evaluated at the twisted interface between two AB stacked graphite. The resulting values in the range of 35 × 10{sup −10} K m{sup 2}/W to 116 × 10{sup −10} K m{sup 2}/W are as large as those between two dissimilar material systems such as a metal and graphene. The strong rotational effect on the cross-plane thermal transport may offer an effective means of phonon engineering for applications such as thermoelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electronic origin of spatial self-phase modulation: Evidenced by comparing graphite with C{sub 60} and graphene

We report unambiguous observation of spatial self-phase modulation (SSPM) in a dispersive suspension of graphite flakes. This coherent nonlinear optical effect in bulk graphite is found to be broadband and large, with a third-order nonlinear susceptibility χ{sup (3)} of 2.2 × 10{sup −9} esu (i.e., 3.1 × 10{sup −17} m{sup 2}/V{sup 2} in SI units) at 532 nm excitation. Comparison with other carbon allotropes shows that this value is 5 × 10{sup 7} times higher than that of C{sub 60} but ∼50 times lower than that of graphene, fully exhibiting the electronic origin of SSPM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

High Heat Flux Testing of Castellated Graphite Plasma- Facing Components

As part of the recovery project of the National Spherical Tokamak Experiment–Upgrade (NSTX-U), the divertor plasma-facing components (PFCs) were redesigned to handle significantly higher heat fluxes and longer pulse lengths than NSTX. The design process resulted in a castellated, graphite PFC tile. To verify the thermal performance of this design, dedicated electron beam, high heat flux (HHF) testing was carried out on a de-optimized mock-up PFC target. These tests demonstrated that the tile design is itself robust to large, localized thermal gradients. No mechanical damage to the mock-up was observed during HHF testing, though the actual PFC tile mechanical tie-down was not tested. Rather, when the surface temperature exceeded the sublimation temperature of graphite, carbon blooms from the mock-up tile surface were observed. Finally, this resulted in 1 to 2 mm of surface material ablating from the mock-up after repeated, highly localized electron beam exposures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Early Damage Mechanisms in Nuclear Grade Graphite under Irradiation

Using Raman and X-ray photoelectron spectroscopy,we delineate the bond and defect structures in nuclear block graphite (NBG-18) under neutron and ion irradiation. The strengthening of the defect (D) peak in the Raman spectra under irradiation is attributed to an increase in the topological, sp2-hybridized defects. Using transmission electron microscopy, we provide evidence for prismatic dislocations as well as a number of basal dislocations dissociating into Shockley partials. The non-vanishing D peak in the Raman spectra, together with a generous number of dislocations, even at low irradiation doses, indicates a dislocation-mediated amorphization process in graphite.

graphite↗
DOE OSTI2014

TH-C-19A-02: Characterization of An Actively Controlled Graphite Probe Calorimeter

Purpose: To construct and experimentally evaluate the performance of a miniature probe-format graphite calorimeter (GPC) with built-in active control. The GPC is the first ever calorimeter designed specifically for routine clinical use. Methods: The original GPC design, developed as part of our previous work, was modified to accommodate a micro-thin, resistive heating element and sensing thermistors embedded in the outermost graphite layer. A software-based process control loop was written to maintain a predefined set point temperature throughout the detector by precisely modulating the current flowing through the resistive element. Continuous feedback is provided to the controller by the additional thermistors. A functioning prototype was constructed in-house and operated in adiabatic mode in a 6 MV photon beam. Ten sets of measurements of varying duration (10 to 60 seconds) and repetition rate (200 to 600 MU/min) were analyzed. Reproducibility, linearity and dose rate dependence were assessed. Results: A total of 47 individual measurements were performed using the active GPC. The reproducibility, defined here as the sample standard deviation weighted across all 10 measurement sets, was found to be 0.37%. Similarly, the standard error (type A uncertainty) was 0.17%. Linearity was quantified by plotting signal as a function of monitor units delivered at 600 MU/min. The adjusted R-square of the resulting linear fit was 0.9996. Dose rate dependence, evaluated as the change in normalized response (signal/MU) as a function of repetition rate, was found to be statistically insignificant. Conclusions: The incorporation of active control has resulted in a marked improvement in the GPC's reproducibility and it allows the user to now perform measurements within minutes of setup. With this refinement, it is estimated that the overall standard uncertainty in the absolute determination of dose to water is 1%, making the GPC comparable to a calibrated ionization chamber. This research has received financial support from Sun Nuclear Corporation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Detection of Sodium in Highly Pure Graphite via High-Resolution Electrothermal Atomic Absorption Spectrometry with a Continuous Spectrum Source

This study is dedicated to elucidating the analytical abilities of electrothermal atomic absorption spectrometry with a continuous spectrum source (ETAAS-CSS) to detect the presence of sodium in highly pure graphite powder. In order to plot the calibration dependence for sodium detection, a special technique based on argon dilution of the atomic vapor obtained by introducing the aqueous reference solution in the atomizer is applied. The conditions for thermal pretreatment of highly pure graphite powder and atomization of sodium are established, and the sodium detection threshold is evaluated via ETAAS-CSS (2.6 × 10{sup –4} ng) as well. The validity of the results is confirmed via the sample variation method.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Local diamagnetic susceptibility of quasi-two-dimensional graphite

A sample of quasi-two-dimensional graphite (QTDG) whose magnetic properties are described within the Dirac fermion model is investigated by the nuclear magnetic resonance (NMR) and scanning tunneling microscopy (STM) techniques. The broad spectrum of the sample points to a large dispersion of crystallite sizes in this system, which is also confirmed by STM data. It is established that the local diamagnetic susceptibility may substantially exceed the average value over the sample and reaches an abnormally high value of -1.3 Multiplication-Sign 10{sup -4} emu/g at T = 4.2 K, which is greater than the corresponding value of highly oriented graphite by a factor of four.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Low-Background Method of Isotope Markers for Measuring the Efficiency of Intercalation of Graphite by Potassium Atoms

The result of low-background measurements of the gamma activity of graphite-potassium intercalated sample is presented. A germanium gamma spectrometer, used for measurements, was located in the low-background chamber of Baksan Neutrino Observatory. For 384 hours of exposure, 768 decays of K-40 isotope nuclei were registered. This activity corresponds to 85 μg/cm{sup 2} potassium atoms embedded in to graphite lattice. A computer simulation of the intercalation process and the gamma-ray spectrum set is also presented. The accuracy of the potassium concentration determination can be brought to 10{sup –}11–10{sup –}12 g/g for mixture enriched with K-40 isotope.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Percolation transition in carbon composite on the basis of fullerenes and exfoliated graphite

The electrical conductivity of a carbon composite on the basis of C{sub 60} fullerenes and exfoliated graphite is investigated in the range of relative contents of components from 0 to 100%. The samples are obtained by the thermal treatment of the initial dispersed mixtures in vacuum in the diffusion–adsorption process and their further cold pressing. The resistivity of the samples gradually increases with an increase in the fraction of fullerenes, and a sharp transition from the conductive state to the dielectric one is observed after achieving certain concentrations of C{sub 60}. The interpretation of the results within the percolation theory makes it possible to evaluate the percolation threshold (expressed as a relative content of graphite) as equal to 4.45 wt % and the critical conductivity index as equal to 1.85 (which is typical for three-dimensional two component disordered media including those having pores).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗