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At least 595 records · Page 33

Topological quantum order: Stability under local perturbations

We study zero-temperature stability of topological phases of matter under weak time-independent perturbations. Our results apply to quantum spin Hamiltonians that can be written as a sum of geometrically local commuting projectors on a D-dimensional lattice with certain topological order conditions. Given such a Hamiltonian H{sub 0}, we prove that there exists a constant threshold {epsilon}>0 such that for any perturbation V representable as a sum of short-range bounded-norm interactions, the perturbed Hamiltonian H=H{sub 0}+{epsilon}V has well-defined spectral bands originating from low-lying eigenvalues of H{sub 0}. These bands are separated from the rest of the spectra and from each other by a constant gap. The band originating from the smallest eigenvalue of H{sub 0} has exponentially small width (as a function of the lattice size). Our proof exploits a discrete version of Hamiltonian flow equations, the theory of relatively bounded operators, and the Lieb-Robinson bound.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Collision cross sections and diffusion parameters for H and D in atomic oxygen

Modeling the behavior of H and D in planetary exospheres requires detailed knowledge of the differential scattering cross sections for all of the important neutral-neutral and ion-neutral collision processes affecting these species over their entire ranges of interaction energies. In the upper atmospheres of Earth, Venus, and other planets as well, the interactions of H and D with atomic oxygen determine the rates of diffusion of escaping hydrogen isotopes through the thermosphere, the velocity distributions of exospheric atoms that encounter the upper thermosphere, the lifetimes of exospheric orbiters with periapsides near the exobase, and the transfer of momentum in collisions with hot O. The nature of H-O and D-O collisions and the derivation of a data base consisting of phase shifts and the differential, total, and momentum transfer cross sections for these interactions in the energy range 0.001 - 10 eV are discussed. Coefficients of mutual diffusion and thermal diffusion factors are calculated for temperatures of planetary interest.

Hodges, R. R., Jr.↗

Experimental assessment of fuel-cladding interactions

A range of fuel concepts designed to better tolerate accident scenarios and reactor transients are currently undergoing fundamental development at national laboratories as well as university and industrial partners. Pellet-clad mechanical and chemical interaction can be expected to affect fuel failure rates experienced during steady state operation, as well as dramatically impact the response of the fuel form under loss of coolant and other accident scenarios. The importance of this aspect of fuel design prompted research initiated by AFC in FY14 to begin exploratory efforts to characterize this phenomenon for candidate fuelcladding systems of immediate interest. Continued efforts in FY15 and FY17 aimed to better understand and simulate initial pellet-clad interaction with little-to-no pressure on the pellet-clad interface. Reported here are the results from 1000 h heat treatments at 400, 500, and 600°C of diffusion couples pairing UN with a FeCrAl alloy, SiC, and Zr-based cladding candidate sealed in evacuated quartz ampoules. No gross reactions were observed, though trace elemental contaminants were identified.

36 MATERIALS SCIENCE↗

Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

We report extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) is formulated for orbital-free Hohenberg–Kohn density-functional theory and for charge equilibration and polarizable force-field models that can be derived from the same orbital-free framework. The purpose is to introduce the most recent features of orbital-based XL-BOMD to molecular dynamics simulations based on charge equilibration and polarizable force-field models. These features include a metric tensor generalization of the extended harmonic potential, preconditioners, and the ability to use only a single Coulomb summation to determine the fully equilibrated charges and the interatomic forces in each time step for the shadow Born–Oppenheimer potential energy surface. The orbital-free formulation has a charge-dependent, short-range energy term that is separate from long-range Coulomb interactions. This enables local parameterizations of the short-range energy term, while the long-range electrostatic interactions can be treated separately. The theory is illustrated for molecular dynamics simulations of an atomistic system described by a charge equilibration model with periodic boundary conditions. The system of linear equations that determines the equilibrated charges and the forces is diagonal, and only a single Ewald summation is needed in each time step. The simulations exhibit the same features in accuracy, convergence, and stability as are expected from orbital-based XL-BOMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interlayer Pairing Symmetry of Composite Fermions in Quantum Hall Bilayers

Here, we study the pairing symmetry of the interlayer paired state of composite fermions in quantum Hall bilayers. Based on the Halperin-Lee-Read (HLR) theory, the effect of the long-range Coulomb interaction and the internal Chern-Simons gauge fluctuation is analyzed with the random-phase approximation beyond the leading order contribution in small momentum expansion, and we observe that the interlayer paired states with a relative angular momentum $l=+1$ are energetically favored for filling ν=$\frac{1}2$+$\frac{1}2$ and $\frac{1}4$+$\frac{1}4$. The degeneracy between states with $±l$ is lifted by the interlayer density-current interaction arising from the interplay of the long-range Coulomb interaction and the Chern-Simons term in the HLR theory.

36 MATERIALS SCIENCE↗

Constraining the range of Yukawa gravity interaction from S2 star orbits

We consider possible signatures for Yukawa gravity within the Galactic Central Parsec, based on our analysis of the S2 star orbital precession around the massive compact dark object at the Galactic Centre, and on the comparisons between the simulated orbits in Yukawa gravity and two independent sets of observations. Our simulations resulted in strong constraints on the range of Yukawa interaction Λ and showed that its most probable value in the case of S2 star is around 5000 - 7000 AU. At the same time, we were not able to obtain reliable constrains on the universal constant δ of Yukawa gravity, because the current observations of S2 star indicated that it may be highly correlated with parameter Λ in the range (0 < δ < 1). For δ > 2 they are not correlated. However, the same universal constant which was successfully applied to clusters of galaxies and rotation curves of spiral galaxies (δ = 1/3) also gives a satisfactory agreement with the observed orbital precession of the S2 star, and in that case the most probable value for the scale parameter is Λ ≈ 3000±1500 AU. Also, the Yukawa gravity potential induces precession of S2 star orbit in the same direction as General Relativity for δ > 0 and for δ < −1, and in the opposite direction for −1 < δ < 0. The future observations with advanced facilities, such as GRAVITY or/and European Extremely Large Telescope, are needed in order to verify these claims.

79 ASTRONOMY AND ASTROPHYSICS↗

Collapse and stable self-trapping for Bose-Einstein condensates with 1/r{sup b}-type attractive interatomic interaction potential

We consider dynamics of Bose-Einstein condensates with long-range attractive interaction proportional to 1/r{sup b} and arbitrary angular dependence. It is shown exactly that collapse of a Bose-Einstein condensate without contact interactions is possible only for b{>=}2. The case b=2 is critical and requires the number of particles to exceed a critical value to allow collapse. The critical collapse in that case is a strong one, trapping into the collapsing region a finite number of particles. The case b>2 is supercritical with an expected weak collapse which traps a rapidly decreasing number of particles during approach to collapse. For b<2 a singularity at r=0 is not strong enough to allow collapse but an attractive 1/r{sup b} interaction admits stable self-trapping (a stable three-dimensional soliton solution) even in the absence of an external trapping potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spin-phonon interaction and short-range order in Mn 3 Si 2 Te 6

The vibrational properties of ferrimagnetic Mn 3 Si 2 Te 6 single crystals are investigated using Raman spectroscopy and density functional theory calculations. Eighteen Raman-active modes are identified, 14 of which are assigned according to the trigonal symmetry. Four additional peaks, obeying the A 1g selection rules, are attributed to the overtones. The unconventional temperature evolution of the A$^{5}_{1g}$ mode self-energy suggests a competition between different short-range magnetic correlations that significantly impact the spin-phonon interaction in Mn 3 Si 2 Te 6 . This research provides comprehensive insight into the lattice properties, studies their temperature dependence, and shows arguments for the existence of competing short-range magnetic phases in Mn 3 Si 2 Te 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage

We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbon nanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core of the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbon nanostructure appears, with a shell-shell spacing of about {approx}3.4 {angstrom} for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large ({approx}29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A Thermodynamic Model for Predicting Mineral Reactivity in Supercritical Carbon Dioxide: I. Phase Behavior of Carbon Dioxide - Water - Chloride Salt Systems Across the H2O-Rich to the CO2-Rich Regions

Phase equilibria in mixtures containing carbon dioxide, water, and chloride salts have been investigated using a combination of solubility measurements and thermodynamic modeling. The solubility of water in the CO2-rich phase of ternary mixtures of CO2, H2O and NaCl or CaCl2 was determined, using near infrared spectroscopy, at 90 atm and 40 to 100 °C. These measurements fill a gap in the experimental database for CO2 water salt systems, for which phase composition data have been available only for the H2O-rich phases. A thermodynamic model for CO2 water salt systems has been constructed on the basis of the previously developed Mixed-Solvent Electrolyte (MSE) framework, which is capable of modeling aqueous solutions over broad ranges of temperature and pressure, is valid to high electrolyte concentrations, treats mixed-phase systems (with both scCO2 and water present) and can predict the thermodynamic properties of dry and partially water-saturated supercritical CO2 over broad ranges of temperature and pressure. Within the MSE framework the standard-state properties are calculated from the Helgeson-Kirkham-Flowers equation of state whereas the excess Gibbs energy includes a long-range electrostatic interaction term expressed by a Pitzer-Debye-Hückel equation, a virial coefficient-type term for interactions between ions and a short-range term for interactions involving neutral molecules. The parameters of the MSE model have been evaluated using literature data for both the H2O-rich and CO2-rich phases in the CO2 - H2O binary and for the H2O-rich phase in the CO2 - H2O - NaCl / KCl / CaCl2 / MgCl2 ternary and multicompontent systems. The model accurately represents the properties of these systems at temperatures from 0°C to 300 °C and pressures up to ~4000 atm. Further, the solubilities of H2O in CO2-rich phases that are predicted by the model are in agreement with the new measurements for the CO2 - H2O - NaCl and CO2 - H2O - CaCl2 systems. Thus, the model can be used to predict the effect of various salts on the water content and water activity in CO2-rich phases on the basis of parameters determined from the properties of aqueous systems. Given the importance of water activity in CO2-rich phases for mineral reactivity, the model can be used as a foundation for predicting mineral transformations across the entire CO2/H2O composition range from aqueous solution to anhydrous scCO2. An example application using the model is presented which involves the transformation of forsterite to nesquehonite as a function of temperature and water content in the CO2-rich phase.

Environmental Molecular Sciences Laboratory↗

Long-range order for the spin-1 Heisenberg model with a small antiferromagnetic interaction

We look at the general SU(2) invariant spin-1 Heisenberg model. This family includes the well-known Heisenberg ferromagnet and antiferromagnet as well as the interesting nematic (biquadratic) and the largely mysterious staggered-nematic interaction. Long range order is proved using the method of reflection positivity and infrared bounds on a purely nematic interaction. This is achieved through the use of a type of matrix representation of the interaction making clear several identities that would not otherwise be noticed. Using the reflection positivity of the antiferromagnetic interaction one can then show that the result is maintained if we also include an antiferromagnetic interaction that is sufficiently small.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scale transition using dislocation dynamics and the nudged elastic band method

Microstructural features such as precipitates or irradiation-induced defects impede dislocation motion and directly influence macroscopic mechanical properties such as yield point and ductility. In dislocation-defect interactions both atomic scale and long range elastic interactions are involved. Thermally assisted dislocation bypass of obstacles occurs when thermal fluctuations and driving stresses contribute sufficient energy to overcome the energy barrier. The Nudged Elastic Band (NEB) method is typically used in the context of atomistic simulations to quantify the activation barriers for a given reaction. In this work, the NEB method is generalized to coarse-grain continuum representations of evolving microstructure states beyond the discrete particle descriptions of first principles and atomistics. The method we employed enables the calculation of activation energies for a View the MathML source glide dislocation bypassing a [001] self-interstitial atom loop of size in the range of 4-10 nm with a spacing larger than 150nm in α-iron for a range of applied stresses and interaction geometries. This study is complemented by a comparison between atomistic and continuum based prediction of barriers.

36 MATERIALS SCIENCE↗

O2/1-Sigma sub g/+// relaxation in collisions - Temperature dependence of the interaction with HBr

Rate constants for the quenching of O2(1-Sigma sub g(+)) in the temperature range 170-400 K were obtained by observing the change in the rate of decay of this oxygen emission as a function of HBr concentration. At each temperature the decay was observed at eight different HBr concentrations ranging from 0 to 6 x 10 to the -6th moles/l. It is found that long range multipolar interactions make a major contribution to the quenching of the oxygen molecule by H2, with the quenching shown to be most effective at low temperatures. Short range repulsive interactions may also contribute to the quenching process, especially at high temperatures. The suggestion that the quenching process is dominated by the ability of the quencher to take up the energy of the oxygen molecule transition in vibrational and rotational motion is confirmed.

Braithwaite, M.↗

Complexity Phase Diagram for Interacting and Long-Range Bosonic Hamiltonians

Here, we classify phases of a bosonic lattice model based on the computational complexity of classically simulating the system. We show that the system transitions from being classically simulable to classically hard to simulate as it evolves in time, extending previous results to include on-site number-conserving interactions and long-range hopping. Specifically, we construct a complexity phase diagram with easy and hard “phases” and derive analytic bounds on the location of the phase boundary with respect to the evolution time and the degree of locality. We find that the location of the phase transition is intimately related to upper bounds on the spread of quantum correlations and protocols to transfer quantum information. Remarkably, although the location of the transition point is unchanged by on-site interactions, the nature of the transition point does change. Specifically, we find that there are two kinds of transitions, sharp and coarse, broadly corresponding to interacting and noninteracting bosons, respectively. Our Letter motivates future studies of complexity in many-body systems and its interplay with the associated physical phenomena.

97 MATHEMATICS AND COMPUTING↗

Laws of formation of polar smectic phases under a frustrated interaction

The Landau theory of phase transitions with a two-component order parameter is used to systematically calculate the structures and phase diagrams of polar liquid crystals. Commensurate and incommensurate structures with a layer-type period form as a result of a frustration interaction. Phase diagrams are calculated when various short- and long-range interlayer interactions are sequentially introduced. As a result, the nature of formation of various structures is revealed. The calculated phase diagrams explain the formation of various phases, their temperature sequence (including so-called 'unusual' sequence of phases), and the nature of forces responsible for the formation of a certain structure and the shape of a phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The {gamma}-ray production in neutral-current neutrino-oxygen interaction in the energy range above 100 MeV

We calculate the cross section of the {gamma}-ray production from neutral-current neutrino-oxygen quasi-elastic interaction, {nu}+{sup 16}O{yields}{nu}+p+{sup 15}N*, or {nu}+{sup 16}O{yields}{nu}+n+{sup 15}O*, in which the residual nuclei ({sup 15}N* or {sup 15}O*) lead to the {gamma}-ray emission with E{sub {gamma}>}6 MeV at the branching ratio of 41%. Above 200 MeV, this cross section dominates over that of {gamma}-ray production from the inelastic reaction, {nu}+{sup 16}O{yields}+{sup 16}O*. In the present calculation, spectral function and the spectroscopic factors of 1p{sub 1/2}, 1p{sub 3/2} and 1s{sub 1/2} states are essential. The {gamma}-ray production is dominated by the deexcitation of 1p{sub 3/2} state of the residual nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Instructable autonomous agents

In contrast to current intelligent systems, which must be laboriously programmed for each task they are meant to perform, instructable agents can be taught new tasks and associated knowledge. This thesis presents a general theory of learning from tutorial instruction and its use to produce an instructable agent. Tutorial instruction is a particularly powerful form of instruction, because it allows the instructor to communicate whatever kind of knowledge a student needs at whatever point it is needed. To exploit this broad flexibility, however, a tutorable agent must support a full range of interaction with its instructor to learn a full range of knowledge. Thus, unlike most machine learning tasks, which target deep learning of a single kind of knowledge from a single kind of input, tutorability requires a breadth of learning from a broad range of instructional interactions. The theory of learning from tutorial instruction presented here has two parts. First, a computational model of an intelligent agent, the problem space computational model, indicates the types of knowledge that determine an agent's performance, and thus, that should be acquirable via instruction. Second, a learning technique, called situated explanation specifies how the agent learns general knowledge from instruction. The theory is embodied by an implemented agent, Instructo-Soar, built within the Soar architecture. Instructo-Soar is able to learn hierarchies of completely new tasks, to extend task knowledge to apply in new situations, and in fact to acquire every type of knowledge it uses during task performance - control knowledge, knowledge of operators' effects, state inferences, etc. - from interactive natural language instructions. This variety of learning occurs by applying the situated explanation technique to a variety of instructional interactions involving a variety of types of instructions (commands, statements, conditionals, etc.). By taking seriously the requirements of flexible tutorial instruction, Instructo-Soar demonstrates a breadth of interaction and learning capabilities that goes beyond previous instructable systems, such as learning apprentice systems. Instructo-Soar's techniques could form the basis for future 'instructable technologies' that come equipped with basic capabilities, and can be taught by novice users to perform any number of desired tasks.

Huffman, Scott Bradley↗

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Accurate Force Fields (FFs) are essential for Molecular Dynamics (MD) simulations of the dynamics of realistic materials in terms of atomic-level interactions. The FF parameters of short-range valence interactions can be derived through Quantum Mechanical (QM) calculations on model systems practical for QM (<300 atoms). Similarly, the dynamic electrostatic interactions can be described with methods such as QEq or PQEq that allow charges and polarization to adjust dynamically. However, accurately extracting long-range van der Waals (vdW) interactions from QM calculations poses challenges due to the absence of a definitive method to distinguish between the different energetic components of electrostatics, polarization, vdW, hydrogen bonding, and valence interactions. To do this we use the Perdew–Burke–Ernzerhof flavor of Density Functional Theory, including empirical D3 vdW corrections, to predict the Equation of State for each element (keeping any covalent bonds fixed), from which we obtain the two-body vdW nonbond potential. Here, we extend these calculations to include non-bonded parameters for the N and O columns of the periodic table so that we now describe columns 15 (N), 16 (O), 17 (F), and 18 (Ne) of the periodic table. For these 20 elements, we find that the two-body vdW potentials can all be mapped to a single universal two-body curve, with just three scaling parameters: Re, De, and L. We refer to this as the Universal NonBond (UNB) potential. We expect this to be useful for new MD simulations and a helpful starting point to obtain UNB parameters for the remainder of the periodic table.

Chemistry↗