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DOE OSTI2016

Non-equilibrium tunneling in zigzag graphene nanoribbon break-junction results in spin filtering

Spintronic devices promise new faster and lower energy-consumption electronic systems. Graphene, a versatile material and candidate for next generation electronics, is known to possess interesting spintronic properties. In this paper, by utilizing density functional theory and non-equilibrium green function formalism, we show that Fano resonance can be generated by introducing a break junction in a zigzag graphene nanoribbon (ZGNR). Using this effect, we propose a new spin filtering device that can be used for spin injection. Our theoretical results indicate that the proposed device could achieve high spin filtering efficiency (over 90%) at practical fabrication geometries. Furthermore, our results indicate that the ZGNR break junction lattice configuration can dramatically affect spin filtering efficiency and thus needs to be considered when fabricating real devices. Our device can be fabricated on top of spin transport channel and provides good integration between spin injection and spin transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2016

Electronic transport in organometallic perovskite CH{sub 3}NH{sub 3}PbI{sub 3}: The role of organic cation orientations

Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties of such hybrid materials by manipulating molecular cations having dipole moment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Prospects for measuring neutron-star masses and radii with X-ray pulse profile modeling

Modeling the amplitudes and shapes of the X-ray pulsations observed from hot, rotating neutron stars provides a direct method for measuring neutron-star properties. This technique constitutes an important part of the science case for the forthcoming NICER and proposed LOFT X-ray missions. In this paper, we determine the number of distinct observables that can be derived from pulse profile modeling and show that using only bolometric pulse profiles is insufficient for breaking the degeneracy between inferred neutron-star radius and mass. However, we also show that for moderately spinning (300-800 Hz) neutron stars, analysis of pulse profiles in two different energy bands provides additional constraints that allow a unique determination of the neutron-star properties. Using the fractional amplitudes of the fundamental and the second harmonic of the pulse profile in addition to the amplitude and phase difference of the spectral color oscillations, we quantify the signal-to-noise ratio necessary to achieve a specified measurement precision for neutron star radius. We find that accumulating 10{sup 6} counts in a pulse profile is sufficient to achieve a ≲ 5% uncertainty in the neutron star radius, which is the level of accuracy required to determine the equation of state of neutron-star matter. Finally, we formally derive the background limits that can be tolerated in the measurements of the various pulsation amplitudes as a function of the system parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

“SLIMPLECTIC” INTEGRATORS: VARIATIONAL INTEGRATORS FOR GENERAL NONCONSERVATIVE SYSTEMS

Symplectic integrators are widely used for long-term integration of conservative astrophysical problems due to their ability to preserve the constants of motion; however, they cannot in general be applied in the presence of nonconservative interactions. In this Letter, we develop the “slimplectic” integrator, a new type of numerical integrator that shares many of the benefits of traditional symplectic integrators yet is applicable to general nonconservative systems. We utilize a fixed-time-step variational integrator formalism applied to the principle of stationary nonconservative action developed in Galley et al. As a result, the generalized momenta and energy (Noether current) evolutions are well-tracked. We discuss several example systems, including damped harmonic oscillators, Poynting–Robertson drag, and gravitational radiation reaction, by utilizing our new publicly available code to demonstrate the slimplectic integrator algorithm. Slimplectic integrators are well-suited for integrations of systems where nonconservative effects play an important role in the long-term dynamical evolution. As such they are particularly appropriate for cosmological or celestial N-body dynamics problems where nonconservative interactions, e.g., gas interactions or dissipative tides, can play an important role.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Randomized Noninferiority Trial of Reduced High-Dose Volume Versus Standard Volume Radiation Therapy for Muscle-Invasive Bladder Cancer: Results of the BC2001 Trial (CRUK/01/004)

Purpose: To test whether reducing radiation dose to uninvolved bladder while maintaining dose to the tumor would reduce side effects without impairing local control in the treatment of muscle-invasive bladder cancer. Methods and Materials: In this phase III multicenter trial, 219 patients were randomized to standard whole-bladder radiation therapy (sRT) or reduced high-dose volume radiation therapy (RHDVRT) that aimed to deliver full radiation dose to the tumor and 80% of maximum dose to the uninvolved bladder. Participants were also randomly assigned to receive radiation therapy alone or radiation therapy plus chemotherapy in a partial 2 × 2 factorial design. The primary endpoints for the radiation therapy volume comparison were late toxicity and time to locoregional recurrence (with a noninferiority margin of 10% at 2 years). Results: Overall incidence of late toxicity was less than predicted, with a cumulative 2-year Radiation Therapy Oncology Group grade 3/4 toxicity rate of 13% (95% confidence interval 8%, 20%) and no statistically significant differences between groups. The difference in 2-year locoregional recurrence free rate (RHDVRT − sRT) was 6.4% (95% confidence interval −7.3%, 16.8%) under an intention to treat analysis and 2.6% (−12.8%, 14.6%) in the “per-protocol” population. Conclusions: In this study RHDVRT did not result in a statistically significant reduction in late side effects compared with sRT, and noninferiority of locoregional control could not be concluded formally. However, overall low rates of clinically significant toxicity combined with low rates of invasive bladder cancer relapse confirm that (chemo)radiation therapy is a valid option for the treatment of muscle-invasive bladder cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Radiation forces and torque on a rigid elliptical cylinder in acoustical plane progressive and (quasi)standing waves with arbitrary incidence

This paper presents two key contributions; the first concerns the development of analytical expressions for the axial and transverse acoustic radiation forces exerted on a 2D rigid elliptical cylinder placed in the field of plane progressive, quasi-standing, or standing waves with arbitrary incidence. The second emphasis is on the acoustic radiation torque per length. The rigid elliptical cylinder case is important to be considered as a first-order approximation of the behavior of a cylindrical fluid column trapped in air because of the significant acoustic impedance mismatch at the particle boundary. Based on the rigorous partial-wave series expansion method in cylindrical coordinates, non-dimensional acoustic radiation force and torque functions are derived and defined in terms of the scattering coefficients of the elliptic cylinder. A coupled system of linear equations is obtained after applying the Neumann boundary condition for an immovable surface in a non-viscous fluid and solved numerically by matrix inversion after performing a single numerical integration procedure. Computational results for the non-dimensional force components and torque, showing the transition from the progressive to the (equi-amplitude) standing wave behavior, are performed with particular emphasis on the aspect ratio a/b, where a and b are the semi-axes of the ellipse, the dimensionless size parameter, as well as the angle of incidence ranging from end-on to broadside incidence. The results show that the elliptical geometry has a direct influence on the radiation force and torque, so that the standard theory for circular cylinders (at normal incidence) leads to significant miscalculations when the cylinder cross section becomes non-circular. Moreover, the elliptical cylinder experiences, in addition to the acoustic radiation force, a radiation torque that vanishes for the circular cylinder case. The application of the formalism presented here may be extended to other 2D surfaces of arbitrary shape, such as Chebyshev cylindrical particles with a small deformation, stadiums (with oval shape), or other non-circular geometries.

42 ENGINEERING↗
DOE OSTI2015

Theoretical study of electronic transport properties of a graphene-silicene bilayer

Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Constraining the dark energy equation of state using Bayes theorem and the Kullback–Leibler divergence

Data-driven model-independent reconstructions of the dark energy equation of state w(z) are presented using Planck 2015 era CMB, BAO, SNIa and Lyman-α data. These reconstructions identify the w(z) behaviour supported by the data and show a bifurcation of the equation of state posterior in the range 1.5 < z < 3. Although the concordance ΛCDM model is consistent with the data at all redshifts in one of the bifurcated spaces, in the other a supernegative equation of state (also known as ‘phantom dark energy’) is identified within the 1.5σ confidence intervals of the posterior distribution. In order to identify the power of different datasets in constraining the dark energy equation of state, we use a novel formulation of the Kullback–Leibler divergence. Moreover, this formalism quantifies the information the data add when moving from priors to posteriors for each possible dataset combination. The SNIa and BAO datasets are shown to provide much more constraining power in comparison to the Lyman-α datasets. Furthermore, SNIa and BAO constrain most strongly around redshift range 0.1 - 0.5, whilst the Lyman-α data constrains weakly over a broader range. We do not attribute the supernegative favouring to any particular dataset, and note that the ΛCDM model was favoured at more than 2 log-units in Bayes factors over all the models tested despite the weakly preferred w(z) structure in the data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Full 3D Kinetic Modeling and Quantification of Positive Streamer Evolution in an Azimuthally Swept Pin-to-Plane Wedge Geometry

Cathode-directed streamer evolution in near atmospheric air is modeled in 3D pin-to-plane geometries using a 3D kinetic Particle-In-Cell (PIC) code that simulates particle-particle collisions via the Direct Simulation Monte Carlo (DSMC) method. Due to the computational challenges associated with a complete 360° volumetric domain, a practical alternative was achieved using a wedge domain and a range of azimuthal angles was explored (5°, 15°, 30°, and 45°) to study possible effects on the streamer growth and propagation due to the finite wedge angle. A DC voltage of 6 kV is administered to a hemispherical anode of radius 100 μm, with a planar cathode held at ground potential, generating an over-volted state with an electric field of 4 MV/m across a 1500 μm gap. The domain is seeded with an initial ion and electron density of 10 18 m -3 at 1 eV temperature confined to a spherical region of radius 100 μm centered at the tip of the anode. The air chemistry model [1] includes standard Townsend breakdown mechanisms (electron-neutral elastic, excitation, ionization, attachment, and detachment collision chemistry and secondary electron emission) as well as streamer mechanisms (photoionization and ion-neutral collisions) via tracking excited state neutrals which can then either quench via collisions or spontaneously emit a photon based on specific Einstein-A coefficients [2, 3]. In this work, positive streamer dynamics are formally quantified for each wedge angle in terms of electron velocity and density as temporal functions of coordinates r, Φ, and z. Applying a random plasma seed for each simulation, particles of interest are tracked with near femtosecond temporal resolution out to 1.4 ns and spatially binned. This process is repeated six times and results are averaged. Prior 2D studies have shown that the reduced electric field, E/n, can significantly impact streamer evolution [4]. We extend the analysis to 3D wedge geometries, to limit computational costs, and examine the wedge angle’s effect on streamer branching, propagation, and velocity. Results indicate that the smallest wedge angle that produced an acceptably converged solution is 30°. The potential effects that a mesh, when under-resolved with respect to the Debye length, can impart on streamer dynamics and numerical heating were not investigated, and we explicitly state here that the smallest cell size was approximately 10 times the minimum λ D in the streamer channel at late times. This constraint on cell size was the result of computational limitations on total mesh count.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

SU-G-BRB-06: Commissioning and Evaluation of EPID-Based in Vivo Dosimetry Software Using a Tissue-Maximum Ratio Approach

Purpose: To commission and evaluate an in vivo EPID-based transit dosimetry software (EPIgray, DOSIsoft, Cachan, France) using simple fields and TG119-based IMRT treatment plans. Methods: EPIgray was commissioned on a Truebeam based on finite tissue-maximum ratio (fTMR) measurements with solid water blocks of thicknesses between 0 and 37 cm. Field sizes varied from 2×2 to 20×20 cm{sup 2}. Subsequently, treatment plans of single and opposed beams with field sizes between 4×4 and 15×15 cm{sup 2} as well as IMRT plans were measured to evaluate the dose reconstruction accuracy. Single field dose predictions were made for anterior-posterior and lateral beams. IMRT plans were created based on TG119 recommendations. The reconstructed dose was compared to the planned dose for selected points at isocenter and away from isocenter. Results: For single square fields, the dose in EPIgray was reconstructed within 3% accuracy at isocenter relative to the planned dose. Similarly, the relative deviation of the total dose was accurately reconstructed within 3% for all IMRT plans with points placed inside a high dose region near the isocenter. Predictions became less accurate than 5% when the evaluation point was outside the majority of IMRT beam segments. Additionally, points 5 cm or more away from the isocenter or within an avoidance structure were predicted less reliably. Conclusion: EPIgray formalism accuracy is adequate for an efficient error detection system. It provides immediate intra-fractional feedback on the delivery of treatment plans without affecting the treatment beam. Besides the EPID, no additional hardware is required, which makes it accessible to all clinics. The software evaluates point dose measurements to verify treatment plan delivery and patient positioning within 5% accuracy, depending on the placement of evaluation points. EPIgray is not intended to replace patient-specific quality assurance but should be utilized as an additional layer of safety for continuous patient treatment verification. This research is supported by DOSIsoft.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Theory of x-ray scattering from laser-driven electronic systems

We describe, within the framework of quantum electrodynamics, an interaction between a nonresonant hard x-ray pulse and an electronic system in the presence of a temporally periodic laser field driving electron dynamics in this system. Here we apply Floquet theory to describe the laser-driven electronic system, and then obtain the scattering probability of an arbitrary nonresonant x-ray pulse from such a system employing the density-matrix formalism. We show that the scattering probability can be connected to the time-dependent electron density of the driven electronic system only under certain conditions, in particular, if the bandwidth of the probe x-ray pulse is sufficiently narrow to spectroscopically resolve transitions to different final states. A special focus is laid on application of the theory to laser-driven crystals in a strongly nonperturbative regime. We show how the time-dependent electron density of a crystal can be reconstructed from energy-resolved scattering patterns. This is illustrated by a calculation of a diffraction signal from a driven MgO crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Acoustic radiation force on a rigid elliptical cylinder in plane (quasi)standing waves

The acoustic radiation force on a 2D elliptical (non-circular) cylinder centered on the axis of wave propagation of plane quasi-standing and standing waves is derived, based on the partial-wave series expansion (PWSE) method in cylindrical coordinates. A non-dimensional acoustic radiation force function, which is the radiation force per unit length, per characteristic energy density and per unit cross-sectional surface of the ellipse, is defined in terms of the scattering coefficients that are determined by applying the Neumann boundary condition for an immovable surface. A system of linear equations involving a single numerical integration procedure is solved by matrix inversion. Numerical simulations showing the transition from the quasi-standing to the (equi-amplitude) standing wave behaviour are performed with particular emphasis on the aspect ratio a/b, where a and b are the ellipse semi-axes, as well as the dimensionless size parameter kb (where k is the wavenumber), without the restriction to a particular range of frequencies. It is found that at high kb values > 1, the radiation force per length with broadside incidence is larger, whereas the opposite situation occurs in the long-wavelength limit (i.e., kb < 1). The results are particularly relevant in acoustic levitation of elliptical cylinders, the acoustic stabilization of liquid columns in a host medium, acousto-fluidics devices, and other particle dynamics applications to name a few. Moreover, the formalism presented here may be effectively applied to compute the acoustic radiation force on other 2D surfaces of arbitrary shape such as super-ellipses, Chebyshev cylindrical particles, or other non-circular geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Effects of Respiratory Motion on Passively Scattered Proton Therapy Versus Intensity Modulated Photon Therapy for Stage III Lung Cancer: Are Proton Plans More Sensitive to Breathing Motion?

Purpose: To quantify and compare the effects of respiratory motion on paired passively scattered proton therapy (PSPT) and intensity modulated photon therapy (IMRT) plans; and to establish the relationship between the magnitude of tumor motion and the respiratory-induced dose difference for both modalities. Methods and Materials: In a randomized clinical trial comparing PSPT and IMRT, radiation therapy plans have been designed according to common planning protocols. Four-dimensional (4D) dose was computed for PSPT and IMRT plans for a patient cohort with respiratory motion ranging from 3 to 17 mm. Image registration and dose accumulation were performed using grayscale-based deformable image registration algorithms. The dose–volume histogram (DVH) differences (4D-3D [3D = 3-dimensional]) were compared for PSPT and IMRT. Changes in 4D-3D dose were correlated to the magnitude of tumor respiratory motion. Results: The average 4D-3D dose to 95% of the internal target volume was close to zero, with 19 of 20 patients within 1% of prescribed dose for both modalities. The mean 4D-3D between the 2 modalities was not statistically significant (P<.05) for all dose–volume histogram indices (mean ± SD) except the lung V5 (PSPT: +1.1% ± 0.9%; IMRT: +0.4% ± 1.2%) and maximum cord dose (PSPT: +1.5 ± 2.9 Gy; IMRT: 0.0 ± 0.2 Gy). Changes in 4D-3D dose were correlated to tumor motion for only 2 indices: dose to 95% planning target volume, and heterogeneity index. Conclusions: With our current margin formalisms, target coverage was maintained in the presence of respiratory motion up to 17 mm for both PSPT and IMRT. Only 2 of 11 4D-3D indices (lung V5 and spinal cord maximum) were statistically distinguishable between PSPT and IMRT, contrary to the notion that proton therapy will be more susceptible to respiratory motion. Because of the lack of strong correlations with 4D-3D dose differences in PSPT and IMRT, the extent of tumor motion was not an adequate predictor of potential dosimetric error caused by breathing motion.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Impact of incomplete metal coverage on the electrical properties of metal-CNT contacts: A large-scale ab initio study

Using a dedicated combination of the non-equilibrium Green function formalism and large-scale density functional theory calculations, we investigated how incomplete metal coverage influences two of the most important electrical properties of carbon nanotube (CNT)-based transistors: contact resistance and its scaling with contact length, and maximum current. These quantities have been derived from parameter-free simulations of atomic systems that are as close as possible to experimental geometries. Physical mechanisms that govern these dependences have been identified for various metals, representing different CNT-metal interaction strengths from chemisorption to physisorption. Our results pave the way for an application-oriented design of CNT-metal contacts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Isotopic dependence of the nuclear charge radii and binding energies in the relativistic Hartree-Fock formalism

Relativistic nonlinear models based on the Hartree and Hartree-Fock approximations, including the {sigma}, {omega}, {pi}, and {rho} mesons, are worked out to explore the behavior of the nuclear charge radii and the binding energies of several isotopic chains. We find a correlation between the magnitude of the anomalous kink effect (KE) in the Pb isotopic family and the compressibility modulus (K) of nuclear matter. The KE appears to be sensitive, in particular, to the mechanisms which control the K value. The influence of the symmetry energy on the Ca isotopic chain is also studied. The behavior of the charge radii of single-particle states for some special cases and its repercussion on the nuclear charge radius is analyzed. The effect of pairing correlations on the models improves considerably the quality of the results in both binding energy and KE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Regulations, Codes, and Standards Review for Underground Hydrogen Storage

Hydrogen continues to show promise as a viable contributor to achieving energy storage goals such as energy security and decarbonization in the United States. However, many new and expanded hydrogen use applications will require identifying methods of larger-scale storage than the solutions that currently exist for smaller storage applications. One possibility is to store large quantities of gaseous hydrogen below ground level. Underground storage of other fuels such as natural gas is already currently utilized, so much of the infrastructure and basic technologies can be used as a basis for underground hydrogen storage (UHS). A few commercial UHS facilities currently exist in the United States, including salt caverns owned and operated by Air Liquide, Linde, and Conoco Philips, but UHS is still a relatively new concept that has not been widely deployed. It is necessary to understand the safety risks and hazards associated with UHS before its use can be expanded and accepted more broadly. Many of these risks are addressed through regulations, codes, and standards (RCS) issued by governing bodies and organizations with expertise in certain hazards. This report is a review of RCS documents relevant to UHS, with a particular lens on potential technical gaps in existing guidance. These gaps may be specific to the physical properties of hydrogen or due to the different technologies relevant for hydrogen vs. natural gas storage. This is meant to be a high-level review to identify relevant documents and potential gaps. Formally addressing the individual gaps identified here within the codes and standards themselves would involve a more intensive analysis and differ based on the code or standard revision processes of the various publishing organizations. Therefore, presenting specific recommendations for revising the verbiage of the documents for UHS applications is left for future work and other publications.

08 HYDROGEN↗

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