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Ab initio calculation of infrared intensities for hydrogen peroxide

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Rogers, J. D.↗

The eigenmode perspective of NMR spin relaxation in proteins

We developed in recent years the two-body (protein and probe) coupled-rotator slowly relaxing local structure (SRLS) approach for elucidating protein dynamics from NMR spin relaxation. So far we used as descriptors the set of physical parameters that enter the SRLS model. They include the global (protein-related) diffusion tensor, D{sub 1}, the local (probe-related) diffusion tensor, D{sub 2}, and the local coupling/ordering potential, u. As common in analyzes based on mesoscopic dynamic models, these parameters have been determined with data-fitting techniques. In this study, we describe structural dynamics in terms of the eigenmodes comprising the SRLS time correlation functions (TCFs) generated by using the best-fit parameters as input to the Smoluchowski equation. An eigenmode is a weighted exponential with decay constant given by an eigenvalue of the Smoluchowski operator, and weighting factor determined by the corresponding eigenvector. Obviously, both quantities depend on the SRLS parameters as determined by the SRLS model. Unlike the set of best-fit parameters, the eigenmodes represent patterns of motion of the probe-protein system. The following new information is obtained for the typical probe, the {sup 15}N−{sup 1}H bond. Two eigenmodes, associated with the protein and the probe, dominate when the time scale separation is large (i.e., D{sub 2} ≫ D{sub 1}), the tensorial properties are simple, and the local potential is either very strong or very weak. When the potential exceeds these limits while the remaining conditions are preserved, new eigenmodes arise. The multi-exponentiality of the TCFs is associated in this case with the restricted nature of the local motion. When the time scale separation is no longer large, the rotational degrees of freedom of the protein and the probe become statistically dependent (coupled dynamically). The multi-exponentiality of the TCFs is associated in this case with the restricted nature of both the local and the global motion. The effects of local diffusion axiality, potential strength, and extent of mode-coupling on the eigenmode setup are investigated. We detect largely global motional or largely local motional eigenmodes. In addition, we detect mixed eigenmodes associated with correlated/prograde or anti-correlated/retrograde rotations of the global (D{sub 1}) and local (D{sub 2}) motional modes. The eigenmode paradigm is applied to N−H bond dynamics in the β-sheet residue K19, and the α-helix residue A34, of the third immunoglobulin-binding domain of streptococcal protein G. The largest contribution to the SRLS TCFs is made by mixed anti-correlated D{sub 1} and D{sub 2} eigenmodes. The next largest contribution is made by D{sub 1}-dominated eigenmodes. Eigenmodes dominated by the local motion contribute appreciably to A34 and marginally to K19. Correlated D{sub 1} and D{sub 2} eigenmodes contribute exclusively to K19 and do not contribute above 1% to A34. The differences between K19 and A34 are delineated and rationalized in terms of the best-fit SRLS parameters and mode-mixing. It may be concluded that eigenmode analysis is complementary and supplementary to data-fitting-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards developing a compact model for magnetization switching in straintronics magnetic random access memory devices

Strain-mediated magnetization switching in a magnetic tunneling junction (MTJ) by exploiting a combination of piezoelectricity and magnetostriction has been proposed as an energy efficient alternative to spin transfer torque (STT) and field induced magnetization switching methods in MTJ-based magnetic random access memories (MRAM). Theoretical studies have shown the inherent advantages of strain-assisted switching, and the dynamic response of the magnetization has been modeled using the Landau-Lifshitz-Gilbert (LLG) equation. However, an attempt to use LLG for simulating dynamics of individual elements in large-scale simulations of multi-megabyte straintronics MRAM leads to extremely time-consuming calculations. Hence, a compact analytical solution, predicting the flipping delay of the magnetization vector in the nanomagnet under stress, combined with a liberal approximation of the LLG dynamics in the straintronics MTJ, can lead to a simplified model of the device suited for fast large-scale simulations of multi-megabyte straintronics MRAMs. In this work, a tensor-based approach is developed to study the dynamic behavior of the stressed nanomagnet. First, using the developed method, the effect of stress on the switching behavior of the magnetization is investigated to realize the margins between the underdamped and overdamped regimes. The latter helps the designer realize the oscillatory behavior of the magnetization when settling along the minor axis, and the dependency of oscillations on the stress level and the damping factor. Next, a theoretical model to predict the flipping delay of the magnetization vector is developed and tested against LLG-based numerical simulations to confirm the accuracy of findings. Lastly, the obtained delay is incorporated into the approximate solutions of the LLG dynamics, in order to create a compact model to liberally and quickly simulate the magnetization dynamics of the MTJ under stress. Using the developed delay equation, the efficiency of the straintronics switching over the STT method is highlighted by analytically investigating the energy-delay trade-off of both methodologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗

Inflation Physics from the Cosmic Microwave Background and Large Scale Structure

Fluctuations in the intensity and polarization of the cosmic microwave background (CMB) and the large-scale distribution of matter in the universe each contain clues about the nature of the earliest moments of time. The next generation of CMB and large-scale structure (LSS) experiments are poised to test the leading paradigm for these earliest moments---the theory of cosmic inflation---and to detect the imprints of the inflationary epoch, thereby dramatically increasing our understanding of fundamental physics and the early universe. A future CMB experiment with sufficient angular resolution and frequency coverage that surveys at least 1 of the sky to a depth of 1 uK-arcmin can deliver a constraint on the tensor-to-scalar ratio that will either result in a 5-sigma measurement of the energy scale of inflation or rule out all large-field inflation models, even in the presence of foregrounds and the gravitational lensing B-mode signal. LSS experiments, particularly spectroscopic surveys such as the Dark Energy Spectroscopic Instrument, will complement the CMB effort by improving current constraints on running of the spectral index by up to a factor of four, improving constraints on curvature by a factor of ten, and providing non-Gaussianity constraints that are competitive with the current CMB bounds.

theoretical paradigm↗

Inflation Physics from the Cosmic Microwave Background and Large Scale Structure

Fluctuations in the intensity and polarization of the cosmic microwave background (CMB) and the large-scale distribution of matter in the universe each contain clues about the nature of the earliest moments of time. The next generation of CMB and large-scale structure (LSS) experiments are poised to test the leading paradigm for these earliest moments-the theory of cosmic inflation-and to detect the imprints of the inflationary epoch, thereby dramatically increasing our understanding of fundamental physics and the early universe. A future CMB experiment with sufficient angular resolution and frequency coverage that surveys at least 1% of the sky to a depth of 1 uK-arcmin can deliver a constraint on the tensor-to-scalar ratio that will either result in a 5 sigma measurement of the energy scale of inflation or rule out all large-field inflation models, even in the presence of foregrounds and the gravitational lensing B-mode signal. LSS experiments, particularly spectroscopic surveys such as the Dark Energy Spectroscopic Instrument, will complement the CMB effort by improving current constraints on running of the spectral index by up to a factor of four, improving constraints on curvature by a factor of ten, and providing non-Gaussianity constraints that are competitive with the current CMB bounds.

theoretical paradigm↗

Nonperturbative production of massless scalars during inflation and generation of gravitational waves

We discuss the possibility of a feature in the spectrum of inflationary gravitational waves sourced by a scalar field χ whose vacuum fluctuations are amplified by a rapidly time dependent mass. Unlike previous work which has focused on the case in which the mass of the field χ vanishes only for an instant before becoming massive again, we study a system where the scalar field becomes and remains massless through the end of inflation. After applying appropriate constraints to our parameters, we find, for future CMB experiments, a small contribution to the tensor-to-scalar ratio which can be at most of the order r ∼ 10{sup −5}. At smaller scales probed by gravitational interferometers, on the other hand, the energy density in the gravitational waves produced this way might be above the projected sensitivity of LISA, Ω{sub GW} h {sup 2} ∼ 10{sup −13}, in a narrow region of parameter space. If there is more than one χ species, then these amplitudes are enhanced by a factor equal to the number of those species.

79 ASTRONOMY AND ASTROPHYSICS↗

Analysis of seismic moment tensors and in situ stress during Enhanced Geothermal System development at The Geysers geothermal field, California

Seismicity in the vicinity of an Enhanced Geothermal System (EGS) demonstration project in the Northwest Geysers at the Prati 32 (P-32) injection well and the Prati State 31 (PS-31) production well is investigated to determine earthquake focal mechanisms, moment magnitudes and in situ stress of events that occur before and during reservoir stimulation starting 2011 October 6. We present a catalogue of 167 waveform-based seismic moment tensors ranging in moment magnitude from 0.6 to 3.9. The moment tensor catalogue is subsequently used to invert for the stress tensor and to investigate possible temporal stress changes resulting from fluid injection. We find an approximate 15-degree counter-clockwise rotation of the least compressive stress σ3 during injection. More remarkable is a change in orientation of the maximum compressive stress σ1 from subhorizontal to vertical when injection operations temporarily cease. The orientation of σ1 returns to subhorizontal when injection operations resume. It is found that there was a systematic reduction in the stress shape factor, R, as the injected water volume increases, indicating an evolution towards a more transtensional stress state.

58 GEOSCIENCES↗

Isotropic and anisotropic dark energy models

In this review we discuss the evolution of the universe filled with dark energy with or without perfect fluid. In doing so we consider a number of cosmological models, namely Bianchi type I, III, V, VI{sub 0}, VI and FRW ones. For the anisotropic cosmological models we have used proportionality condition as an additional constrain. The exact solutions to the field equations in quadrature are found in case of a BVI model. It was found that the proportionality condition used here imposed severe restriction on the energy-momentum tensor, namely it leads to isotropic distribution of matter. Anisotropic BVI{sub 0}, BV, BIII and BIDE models with variable EoS parameter ω have been investigated by using a law of variation for the Hubble parameter. In this case the matter distribution remains anisotropic, though depending on the concrete model there appear different restrictions on the components of energy-momentum tensor. That is why we need an extra assumption such as variational a law for the Hubble parameter. It is observed that, at the early stage, the EoS parameter v is positive i.e. the universe was matter dominated at the early stage but at later time, the universe is evolving with negative values, i.e., the present epoch. DE model presents the dynamics of EoS parameter ω whose range is in good agreement with the acceptable range by the recent observations. A spatially homogeneous and anisotropic locally rotationally symmetric Bianchi-I space time filled with perfect fluid and anisotropic DE possessing dynamical energy density is studied. In the derived model, the EoS parameter of DE (ω{sup (de)}) is obtained as time varying and it is evolving with negative sign which may be attributed to the current accelerated expansion of Universe. The distance modulus curve of derived model is in good agreement with SNLS type Ia supernovae for high redshift value which in turn implies that the derived model is physically realistic. A system of two fluids within the scope of a spatially flat and isotropic FRW model is studied. The role of the two fluids, either minimally or directly coupled in the evolution of the dark energy parameter, has been investigated. In doing so we have used three different ansatzs regarding the scale factor that gives rise to a variable decelerating parameter. It is observed that, in the non-interacting case, both the open and flat universes can cross the phantom region whereas in the interacting case only the open universe can cross the phantom region. The stability and acceptability of the obtained solution are also investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The study of stress application and corrosion cracking on Ni-16 Cr-9 Fe (Alloy 600) C-ring samples by polychromatic X-ray microdiffraction

Microscopic strains associated with stress corrosion cracks have been investigated in stressed C-rings of Ni-16 Cr-9 Fe (Alloy 600) boiler tubing. Polychromatic X-ray microdiffraction was used to measure deviatoric strain tensors and the distribution of dislocations near cracks that had been propagated in electrochemically accelerated corrosion tests. An associated investigation of the C-ring-induced strains prior to corrosion showed significant tensile strain in the stress axis direction by the torsional closure of the alloy tube section in the C-ring test. Significant grain lattice rotation and pronounced plastic strain at some grain boundaries were noted. Stress-corrosion-cracking-generated intergranular cracks were produced in two Alloy 600 specimens after 6 h and 18 h tests. The diffraction patterns and resultant strain tensors were mapped around the cracked area to a 1 μm spatial resolution. The strain tensor transverse to the crack growth direction showed tensile strain at the intergranular region just ahead of the crack tip for both specimens. Both cracks were found to follow grain boundary pathways that had the lowest angle of misorientation. Dislocation distributions within each grain were qualitatively obtained from the shapes of the diffraction spots and the effect of 'hard' and 'soft' grains on the crack pathway was explored for both 6 h and 18 h specimens. The Schmid factor of one of the grains adjacent to the crack at the 6 h and 18 h initiation sites was found to be the lowest, compared to Schmid factors calculated for surface grains away from the initiation site, and also along the crack path into the bulk.

36 MATERIALS SCIENCE↗

Effect of the Maximum Dose on White Matter Fiber Bundles Using Longitudinal Diffusion Tensor Imaging

Purpose: Previous efforts to decrease neurocognitive effects of radiation focused on sparing isolated cortical structures. We hypothesize that understanding temporal, spatial, and dosimetric patterns of radiation damage to whole-brain white matter (WM) after partial-brain irradiation might also be important. Therefore, we carried out a study to develop the methodology to assess radiation therapy (RT)–induced damage to whole-brain WM bundles. Methods and Materials: An atlas-based, automated WM tractography analysis was implemented to quantify longitudinal changes in indices of diffusion tensor imaging (DTI) of 22 major WM fibers in 33 patients with predominantly low-grade or benign brain tumors treated by RT. Six DTI scans per patient were performed from before RT to 18 months after RT. The DTI indices and planned doses (maximum and mean doses) were mapped onto profiles of each of 22 WM bundles. A multivariate linear regression was performed to determine the main dose effect as well as the influence of other clinical factors on longitudinal percentage changes in axial diffusivity (AD) and radial diffusivity (RD) from before RT. Results: Among 22 fiber bundles, AD or RD changes in 12 bundles were affected significantly by doses (P<.05), as the effect was progressive over time. In 9 elongated tracts, decreased AD or RD was significantly related to maximum doses received, consistent with a serial structure. In individual bundles, AD changes were up to 11.5% at the maximum dose locations 18 months after RT. The dose effect on WM was greater in older female patients than younger male patients. Conclusions: Our study demonstrates for the first time that the maximum dose to the elongated WM bundles causes post-RT damage in WM. Validation and correlative studies are necessary to determine the ability and impact of sparing these bundles on preserving neurocognitive function after RT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Improved Upper Limit on Degree-scale CMB B -mode Polarization Power from the 670 Square-degree POLARBEAR Survey

We report an improved measurement of the degree-scale cosmic microwave background B-mode angular-power spectrum over 670 deg 2 sky area at 150 GHz with Polarbear. In the original analysis of the data, errors in the angle measurement of the continuously rotating half-wave plate, a polarization modulator, caused significant data loss. By introducing an angle-correction algorithm, the data volume is increased by a factor of 1.8. We report a new analysis using the larger data set. We find the measured B-mode spectrum is consistent with the ΛCDM model with Galactic dust foregrounds. We estimate the contamination of the foreground by cross-correlating our data and Planck 143, 217, and 353 GHz measurements, where its spectrum is modeled as a power law in angular scale and a modified blackbody in frequency. We place an upper limit on the tensor-to-scalar ratio r < 0.33 at 95% confidence level after marginalizing over the foreground parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

Form factors and spectral densities from Lightcone Conformal Truncation

We use the method of Lightcone Conformal Truncation (LCT) to obtain form factors and spectral densities of local operators $\mathcal{O}$ in $\phi^4$ theory in two dimensions. We show how to use the Hamiltonian eigenstates from LCT to obtain form factors that are matrix elements of a local operator $\mathcal{O}$ between single-particle bra and ket states, and we develop methods that significantly reduce errors resulting from the finite truncation of the Hilbert space. We extrapolate these form factors as a function of momentum to the regime where, by crossing symmetry, they are form factors of $\mathcal{O}$ between the vacuum and a two-particle asymptotic scattering state. We also compute the momentum-space time-ordered two-point functions of local operators in LCT. These converge quickly at momenta away from branch cuts, allowing us to indirectly obtain the time-ordered correlator and the spectral density at the branch cuts. We focus on the case where the local operator $\mathcal{O}$ is the trace Θ of the stress tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electromagnetic simulation of helicon plasma antennas for their electrostatic shield design

A detailed electromagnetic parametric analysis of the helicon antenna (half Nagoya type) is shown at 13.56 MHz using a CST Microwave Studio 2012. The antenna is used to excite plasma inside a dielectric cylinder similar to a commercial reactor. Instead of focusing on the plasma state, the authors focus on the penetration and the three dimensional distribution of electric fields through the dielectric wall. Our aim is to reduce capacitive coupling which produces unwanted longitudinal and radial electric fields. Comparison of the helicon antenna electromagnetic performance under diverse boundary conditions shows that one is allowed to use vacuum simulations without plasma present in the cylinder, or approximate the plasma as a column of gyrotropic material with a tensor dielectric permittivity and with a sheath of a few millimeters in order to qualitatively predict the electric field distribution, thus avoiding a full plasma simulation. This way the analysis of the full problem is much faster and allows an optimal shield design. A detailed study of various shields shows that one can reduce the radial and axial fields by more than 1 order of magnitude compared to the unshielded antenna, while the azimuthal field is reduced only by a factor of 2. Optimal shield design in terms of pitch and spacing of openings is determined. Finally, an experimental proof of concept of the effect of shielding on reduced wall sputtering is provided, by monitoring the roughness created during oxygen plasma etching of an organic polymer.

42 ENGINEERING↗

Second moment closure analysis of the backstep flow database

A Second Moment Closure computation (SMC) is compared in detail with the Direct Numerical Simulation (DNS) data of Le and Moin for the backstep flow at Re = 5,000 in an attempt to understand why the intensity of the backflow and, consequently, the friction coefficient in the recirculation bubble are severely underestimated. The data show that this recirculation bubble is far from being laminar except in the very near wall layer. A novel 'differential a priori' procedure was used, in which the full transport equation for one isolated component of the Reynolds stress tensor was solved using DNS data as input. Conclusions are then different from what would have been deduced by comparing a full simulation to a DNS. One cause of discrepancy was traced back to insufficient transfer of energy to the normal stress by pressure strain, but was not cured. A significant finding, confirmed by the DNS data in the core region of a channel flow, is that the coefficient that controls destruction of dissipation, C epsilon(sub 2), should be decreased by a factor of 2 when production is vanishing. This is also the case in the recirculation bubble, and a new formulation has cured 25% of the backflow discrepancy.

Parneix, S.↗

Multigroup Thermal Radiation Transport with Tensor Trains

We investigate the application of tensor-train (TT) algorithms to multigroup thermal radiation transport (i.e., photon radiation transport). The TT framework enables simulations at discretizations that might otherwise be computationally infeasible on conventional hardware. We show that solutions to certain multigroup problems possess an intrinsic low-rank structure, which the TT representation leverages effectively. This enables us to solve problems where the discretized solution size exceeds a trillion parameters on a single node. The solver is evaluated on a range of test problems with varying levels of complexity, consistently achieving compression factors greater than 100× and speedups exceeding 2×. We also investigate alternative TT topologies by analyzing the low-rank structure of the merged spatio-spectral core to assess the potential for greater compression. This analysis suggests that compression gains could increase by factors as large as 7. Our results indicate that the low-rank structure of the merged spatio-spectral core captures the spatio-spectral complexity of the solution, largely driven by the opacity structure of the medium. Beyond identifying opportunities for improved compression, this analysis highlights the types of errors that may arise in angle-integrated quantities when exploiting this low-rank structure.

79 ASTRONOMY AND ASTROPHYSICS↗

A pseudospectral matrix method for time-dependent tensor fields on a spherical shell

We construct a pseudospectral method for the solution of time-dependent, non-linear partial differential equations on a three-dimensional spherical shell. The problem we address is the treatment of tensor fields on the sphere. As a test case we consider the evolution of a single black hole in numerical general relativity. A natural strategy would be the expansion in tensor spherical harmonics in spherical coordinates. Instead, we consider the simpler and potentially more efficient possibility of a double Fourier expansion on the sphere for tensors in Cartesian coordinates. As usual for the double Fourier method, we employ a filter to address time-step limitations and certain stability issues. We find that a tensor filter based on spin-weighted spherical harmonics is successful, while two simplified, non-spin-weighted filters do not lead to stable evolutions. The derivatives and the filter are implemented by matrix multiplication for efficiency. A key technical point is the construction of a matrix multiplication method for the spin-weighted spherical harmonic filter. As example for the efficient parallelization of the double Fourier, spin-weighted filter method we discuss an implementation on a GPU, which achieves a speed-up of up to a factor of 20 compared to a single core CPU implementation.

97 MATHEMATICS AND COMPUTING↗

A Variable Eddington Factor Model for Thermal Radiative Transfer with Closure Based on Data-Driven Shape Function

Here, a new variable Eddington factor (VEF) model is presented for nonlinear problems of thermal radiative transfer (TRT). The VEF model is data-driven and acts on known (a-priori) radiation-diffusion solutions for material temperatures in the TRT problem. A linear auxiliary problem is constructed for the radiative transfer equation (RTE) whose emission source and opacities are evaluated at these known material temperatures. The solution to this RTE approximates the specific intensity distribution in phase-space and time. It is applied as a shape function to define the Eddington tensor for the presented VEF model. The shape function computed via the auxiliary RTE problem will capture some degree of transport effects within the TRT problem. The VEF moment equations closed with this approximate Eddington tensor will thus carry with them these captured transport effects. In this study, the temperature data comes from multigroup P 1 , P 1/3 , and flux-limited diffusion radiative transfer models. The proposed VEF model can be interpreted as a transport-corrected diffusion reduced-order model. Numerical results are presented on the Fleck-Cummings test problem which models a supersonic wavefront of radiation. The VEF model is shown to improve accuracy by 1–2 orders of magnitude compared to the considered radiation-diffusion model solutions to the TRT problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗