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At least 991 records · Page 55

Life's Requirements

Life on Earth is molecular in nature, with its lifelike attributes- e.g., information processing and catalysis- emerging as a result of both the specific properties of those molecules and the interactions among them. If this is a general model for life, then life must require (i) a source of energy, with which to build and sustain molecular complexity and information processing; (ii) elemental raw materials, from which to construct molecules having specific properties and reactivity; (iii)a solvent that supports the synthesis of the full range of molecules required by life and properly mediates the full range of necessary interactions among those molecules; and (iv) physicochemical conditions in which life's molecules can be synthesized, are appropriately stable, and can interact as needed for lifelike function. For life on Earth, these general requirements, respectively, take the specific form: (i) light energy in visible-to-near-infrared wavelengths or chemical energy as provided by oxidation–reduction disequilibrium, (ii) the "biogenic "elements (carbon, hydrogen, oxygen, nitrogen, phosphorus, and sulfur) (iii)liquid water, and (iv) specific ranges in temperature, pH, salinity, pressure, and other environmental factors. Our knowledge of these factors relates to cellula rlife as we observe it now or can infer from the fossil or molecular records. Life's origin may be constrained by a more stringent set of requirements that are, as yet,not fully understood.

Habitability↗

Symmetry of the charge density wave in cuprates

We derive and analyze an effective Ginzburg-Landau (GL) functional for a charge density wave for a model of electrons on a tight-binding square lattice with density-density interactions. We show, using realistic electronic dispersions for the cuprates, that for the simplest GL theory, the preferred symmetry is typically unidirectional (stripe) type, but inclusion of third-order terms tends to destabilize this in favor of a checkerboard pattern depending on the strength and range of the interaction. This is of interest given the recent observation of such charge order in underdoped YBa2Cu3O6+x.

Melikyan, Ashot↗

Electron-Phonon Systems on a Universal Quantum Computer

We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation for the low-energy subspace of phonons which allows an efficient simulation of the evolution operator of the electron-phonon systems. As a consequence of the Nyquist-Shannon sampling theorem, the phonons are represented with exponential accuracy on a discretized Hilbert space with a size that increases linearly with the cutoff of the maximum phonon number. The additional number of qubits required by the presence of phonons scales linearly with the size of the system. The additional circuit depth is constant for systems with finite-range electron-phonon and phonon-phonon interactions and linear for long-range electron-phonon interactions. Our algorithm for a Holstein polaron problem was implemented on an Atos quantum learning machine quantum simulator employing the quantum phase estimation method. The energy and the phonon number distribution of the polaron state agree with exact diagonalization results for weak, intermediate, and strong electron-phonon coupling regimes.

97 MATHEMATICS AND COMPUTING↗

Strain-induced intervortex interaction and vortex lattices in tetragonal superconductors

In superconductors with strong coupling between superconductivity and elasticity manifested in a strong dependence of transition temperature on pressure, there is an additional contribution to intervortex interactions due to the strain field generated by vortices. When vortex lines are along the c axis of a tetragonal crystal, a square vortex lattice (VL) is favored at low vortex densities, because the vortex-induced strains contribution to the intervortex interactions is long range. At intermediate magnetic fields, the triangular lattice is stabilized. Furthermore, the triangular lattice evolves to the square lattice upon increasing magnetic field, and eventually the system locks to the square structure. We argue, however, that as magnetic field approaches the upper critical field H c2 the elastic intervortex interactions disappear faster than the standard London interactions, so that VL should return to the triangular structure. Our results are compared to VLs observed in the heavy fermion superconductor CeCoIn 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Persistent Paramagnons Deep in the Metallic Phase of Sr 2 - x La x IrO 4

We have studied the magnetic excitations of electron-doped Sr 2-x La x IrO 4 (0 ≤ x ≤ 0.10) using resonant inelastic x-ray scattering at the Ir L 3 edge. The long-range magnetic order is rapidly lost with increasing x, but two-dimensional short-range order (SRO) and dispersive magnon excitations with nearly undiminished spectral weight persist well into the metallic part of the phase diagram. The magnons in the SRO phase are heavily damped and exhibit anisotropic softening. Their dispersions are well described by a pseudospin-1=2 Heisenberg model with exchange interactions whose spatial range increases with doping. We also find a doping-independent high-energy magnetic continuum, which is not described by this model. The spin-orbit excitons arising from the pseudospin-3=2 manifold of the Ir ions broaden substantially in the SRO phase, but remain largely separated from the low-energy magnons. Pseudospin-1=2 models are therefore a good starting point for the theoretical description of the low-energy magnetic dynamics of doped iridates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Interaction potentials of anisotropic nanocrystals from the trajectory sampling of particle motion using in situ liquid phase transmission electron microscopy

We demonstrate a generalizable strategy to use the relative trajectories of pairs and groups of nanocrystals, and potentially other nanoscale objects, moving in solution which can now be obtained by in situ liquid phase transmission electron microscopy (TEM) to determine the interaction potentials between nanocrystals. Such nanoscale interactions are crucial for collective behaviors and applications of synthetic nanocrystals and natural biomolecules, but have been very challenging to measure in situ at nanometer or sub-nanometer resolution. Here we use liquid phase TEM to extract the mathematical form of interaction potential between nanocrystals from their sampled trajectories. We show the power of this approach to reveal unanticipated features of nanocrystal–nanocrystal interactions by examining the anisotropic interaction potential between charged rod-shaped Au nanocrystals (Au nanorods); these Au nanorods assemble, in a tip-to-tip fashion in the liquid phase, in contrast to the well-known side-by-side arrangements commonly observed for drying-mediated assembly. These observations can be explained by a long-range and highly anisotropic electrostatic repulsion that leads to the tip-selective attachment. As a result, Au nanorods stay unassembled at a lower ionic strength, as the electrostatic repulsion is even longer-ranged. Our study not only provides a mechanistic understanding of the process by which metallic nanocrystals assemble but also demonstrates a method that can potentially quantify and elucidate a broad range of nanoscale interactions relevant to nanotechnology and biophysics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Analytic framework for the United States cyber deterrence strategy. Final draft, 2nd submission (20 May 2015]

If the United States (U.S.) government allows cyberattacks to continue on their current trajectory of increased frequency and effect, the bonds holding our society together will be jeopardized, potentially impacting the survival of our society as we know it. Actions must be taken not only to defend against, but also to deter future cyberattacks. To achieve a credible and actionable U.S. Cyber Deterrence Strategy, the following three lines of effort are recommended for implementation by the White House: 1. Add a sixth priority to the Obama Administration's current cyberspace priorities to state: "Advance our cyber response policies and capabilities to further protect the country's national interests by deterring attacks within cyberspace." 2. Adopt the proposed Cyber Deterrence Analytic Framework as a guide for policy makers to use when determining the appropriate response to a cyberattack. 3. Implement the proposed Presidential Policy Directive outlining the United States' deterrence policy for cyber. These recommendations for establishing a U.S. Cyber Deterrence Strategy address the following key findings: As the U.S. private sector owns and operates over 90% of all of the networks and infrastructure of cyberspace, an effective policy must be communicated clearly across the government, business enterprise, and most importantly, to the people; More so than any time in our nation's history, individuals, companies, and organizations depend on cyberspace for uses ranging from social interactions to sustaining democracy; Threats existing within the cyber domain have grown both in attack vector complexity and societal impact; and, The current Presidential Executive Orders and Policy Directives related to cyber deterrence do not include a strategy for deterring attacks. The concepts presented in this paper were derived from interviews with experts in subjects ranging from deterrence philosophy, nuclear weapons implementation, U.S. cyber operations, and U.S. cyber policy. In addition, theories on deterrence strategies are explored, ranging from the 1960s to present to develop a deterrence strategy unique to cyber. Lastly, recent examples of cyberattacks are examined to provide evidence for the need to establish consequences for those individuals or countries that continue to behave nefariously within cyberspace. To form a strong foundation for a U.S. Cyber Deterrence Strategy, the U.S. must establish and clearly articulate the consequences for nations or individuals if they choose to initiate a cyberattack on the U.S. or its national interests.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Spectroscopic Evidence of Pore Geometry Effect on Axial Coordination of Guest Molecules in Metalloporphyrin-Based Metal Organic Frameworks

A systematic comparison of host–guest interactions in two iron porphyrin-based metal–organic frameworks (MOFs), FeCl-PCN222 and FeCl-PCN224, with drastically different pore sizes and geometries is reported in this fundamental spectroscopy study. Guest molecules (acetone, imidazole, and piperidine) of different sizes, axial binding strengths, and reactivity with the iron porphyrin centers are employed to demonstrate the range of possible interactions that occur at the porphyrin sites inside the pores of the MOF. Binding patterns of these guest species under the constraints of the pore geometries in the two frameworks are established using multiple spectroscopy methods, including UV–vis diffuse reflectance, Raman, X-ray absorption, and X-ray emission spectroscopy. Line shape analysis applied to the latter method provides quantitative information on axial ligation through its spin state sensitivity. The observed coordination behaviors derived from the spectroscopic analyses of the two MOF systems are compared to those predicted using space-filling models and relevant iron porphyrin molecular analogues. While the space-filling models show the ideal axial coordination behavior associated with these systems, the spectroscopic results provide powerful insight into the actual binding interactions that occur in practice. Evidence for potential side reactions occurring within the pores that may be responsible for the observed deviation from model coordination behavior in one of the MOF/guest molecule combinations is presented and discussed in the context of literature precedent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Aggregation in charged nanoparticles solutions induced by different interactions

Small-angle neutron scattering (SANS) has been used to study the aggregation of anionic silica nanoparticles as induced through different interactions. The nanoparticle aggregation is induced by addition of salt (NaCl), cationic protein (lysozyme) and non-ionic surfactant (C12E10) employing different kind of interactions. The results show that the interaction in presence of salt can be explained using DLVO theory whereas non-DLVO forces play important role for interaction of nanoparticles with protein and surfactant. The presence of salt screens the repulsion between charged nanoparticles giving rise to a net attraction in the DLVO potential. On the other hand, strong electrostatic attraction between nanoparticle and oppositely charged protein leads to protein-mediated nanoparticle aggregation. In case of non-ionic surfactant, the relatively long-range attractive depletion interaction is found to be responsible for the particle aggregation. Interestingly, the completely different interactions lead to similar kind of aggregate morphology. The nanoparticle aggregates formed are found to have mass fractal nature having a fractal dimension (~2.5) consistent with diffusion limited type of fractal morphology in all three cases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Signatures of Non-universal Quantum Dynamics of Ultracold Chemical Reactions of Polar Alkali Dimer Molecules with Alkali Metal Atoms: Li( 2 S) + NaLi( a 3 Σ + ) → Na( 2 S) + Li 2 ( a 3 Σ u + )

Ultracold chemical reactions of weakly bound triplet-state alkali metal dimer molecules have recently attracted much experimental interest. Here we perform rigorous quantum scattering calculations with a new ab initio potential energy surface to explore the chemical reaction of spin-polarized NaLi(a 3 Σ + ) and Li( 2 S) to form Li 2 (a 3 Σ u + ) and Na( 2 S). The reaction is exothermic and proceeds readily at ultralow temperatures. Significantly, we observe strong sensitivity of the total reaction rate to small variations of the three-body part of the Li 2 Na interaction at short range, which we attribute to a relatively small number of open Li 2 (a 3 Σ u + ) product channels populated in the reaction. This provides the first signature of highly non-universal dynamics seen in rigorous quantum reactive scattering calculations of an ultracold exothermic insertion reaction involving a polar alkali dimer molecule, opening up the possibility of probing microscopic interactions in atom+molecule collision complexes via ultracold reactive scattering experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CC-inclusive cross section measured with the T2K near detector

T2K has performed the first measurement of muon neutrino inclusive charged current interactions on carbon at neutrino energies of ∼1 GeV where the measurement is reported as a flux-averaged double differential cross section in muon momentum and angle. The flux is predicted by the beam Monte Carlo and external data, including the results from the NA61/SHINE experiment. The data used for this measurement were taken in 2010 and 2011, with a total of 1.08*10{sup 20} protons-on-target. The analysis is performed on 4485 inclusive charged current interaction candidates selected in the most upstream fine-grained scintillator detector of the near detector. The flux-averaged total cross section is <σ{sub CC}> = (6.91±0.13(stat)±0.84(syst)) 10{sup −39} cm{sup 2}/nucleon for a mean neutrino energy of 0.85 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Charged current inclusive measurements in MINERνA

MINERvA is a neutrino scattering experiment stationed in the high intensity NuMI beam line at Fermilab, designed to measure neutrino cross sections, final states and nuclear effects on a variety of targets in the few-GeV region to reduce systematic uncertainties in oscillation experiments and provide new understanding of the nucleus. Here we present the current MINERvA results for inclusive charged current neutrino and anti-neutrino scattering in the active region of the detector and different neutrino cross section ratios with different nuclear targets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Competing phases of interacting electrons on triangular lattices in moiré heterostructures

We study the quantum many-body instabilities of interacting electrons with SU(2) × SU(2) symmetry in spin and orbital degrees of freedom on the triangular lattice near van-Hove filling. Our work is motivated by effective models for the flat bands in hexagonal moiré heterostructures like twisted bilayer boron nitride and trilayer graphene-boron nitride systems. We consider an extended Hubbard model including onsite Hubbard and Hund's couplings, as well as nearest-neighbor exchange interactions, and analyze the different ordering tendencies with the help of an unbiased functional renormalization group approach. We find three classes of instabilities controlled by the filling and bare interactions. For a nested Fermi surface at van-Hove filling, Hund-like couplings induce a weak instability towards spin or orbital density wave phases. An SU(4) exchange interaction moves the system towards a Chern insulator, which is robust with respect to perturbations from Hund-like interactions or deviations from perfect nesting. Further, in an extended range of fillings and interactions, we find topological d ± id and (spin-singlet)-(orbital-singlet) f -wave superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The effect of electron-hole scattering on transport properties of a 2D semimetal in the HgTe quantum well

The influence of e-h scattering on the conductivity and magnetotransport of 2D semimetallic HgTe is studied both theoretically and experimentally. The presence of e-h scattering leads to the friction between electrons and holes resulting in a large temperature-dependent contribution to the transport coefficients. The coefficient of friction between electrons and holes is determined. The comparison of experimental data with the theory shows that the interaction between electrons and holes based on the long-range Coulomb potential strongly underestimates the e-h friction. The experimental results are in agreement with the model of strong short-range e-h interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Interactions Between Oxygen and Nitrogen: O[Single Bond]N, O[Single Bond]N (sub 2), and O (sub 2)[Single Bond]N (sub 2)

Potential energy curves for 0-N interactions corresponding to the X (sup 2) II (sub t/2), X (sup 2) II (sub 3/2), A (sup 2) Eta (sup plus), B (sup 2) II, C (sup 2) II, D (sup 2) Eta (sup plus), E (sup 2) Eta (sup plus), and B prime (sup 2 delta) states of nitric oxide have been calculated from spectroscopic data by the Rydberg- Klein-Rees method. Curves for the (sup 4) II, (sup 2) Eta, (sup 4) Eta, (sup 6) Eta, and (sup 6) II states have been obtained from limited spectroscopic results and from relations derived from approximate quantum-mechanical calculations. Two semi-independent calculations have been made, and are in good agreement with each other. The quantum-mechanical relations also lead to approximate curves for the O[Single Bond]N, and O[Single Bond]N (sub 2) interactions over a limited range. The O (sub 2)[Single Bond]N (sub 2) interaction is consistent with one valid at larger separation distances which has been derived from high-temperature gas viscosity data.

Vanderslice, Joseph T.↗

Modeling and Analysis of Wind Turbine Wake Vortex Evolution Due to Time-Constant Spatial Variations in Atmospheric Flow

Modern utility-scale wind turbines are evolving toward larger, lighter, and more flexible designs to meet the growing demand for renewable energy while minimizing logistical costs. However, these advancements in lightweight design result in heightened aeroelastic sensitivity, leading to complex interactions which affect the rotor’s capacity to withstand aerodynamic loading and the cascading effects that manifest in the wake’s vortex-structure evolution under variable atmospheric conditions. In this paper, we analyze the influence of stream-wise fluctuating atmospheric flow conditions on wind turbines with large, flexible rotors through simulations of the National Rotor Testbed (NRT) turbine, located at Sandia National Labs’ Scaled Wind Farm Technology (SWiFT) facility in Lubbock, Texas. The Common Ordinary Differential Equation Framework (CODEF) modeling suite is used to simulate wind turbine aeroelastic oscillatory behavior and wind farm vortex–wake interactions for a range of conditions with spatially variant atmospheric flow. CODEF solutions for turbine operation in wind conditions featuring only one parameter fluctuation are compared to wind conditions with several wind parameter variations in combination. By isolating individual inflow variations and comparing them to multi-parameter scenarios, we determine the contributions of each atmospheric factor to rotor dynamics, wake evolution, and downstream wind farm interactions. The purpose of this paper is to analyze the effects of spatial variations in atmospheric flow on the topological evolution of wind turbine vortex wakes, which constitutes a gap in the current understanding of wind turbine wake dynamics. The insights gained from this study are particularly valuable for the development of wind farm control strategies aimed at mitigating the adverse effects of wake interactions, enhancing energy capture, and improving the overall stability of wind farm operations. With these insights, we aim to contribute to the development of modeling and simulation tools to optimize utility-scale wind power plants operating in diverse atmospheric environments.

Farrell, Alayna (ORCID:000000023555720X)↗

Constructing Hubbard models for the hydrogen chain using sliced-basis density matrix renormalization group

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions constructed from the natural orbitals of the exact DMRG one-particle density matrix. The Wannier function model is then reduced to a fewer-parameter Hubbard-like model, whose parameters are determined by minimizing the expectation value of the Wannier Hamiltonian in the ground state of the Hubbard Hamiltonian. This indirect variational procedure not only yields compact and simple models for the hydrogen chain, but also allows us to explore the importance of constraints in the effective Hamiltonian, such as the restricting the range of the single-particle hopping and two-particle interactions, and to assess the reliability of more conventional downfolding. The entanglement entropy for a model's ground state, cut in the middle, is an important property determining the ability of DMRG and tensor networks to simulate the model, and here we study its variation with the range of the interactions. Counterintuitively, we find that shorter ranged interactions often have larger entanglement.

36 MATERIALS SCIENCE↗

Search for monopole-dipole interactions with atom interferometry

Light, weakly coupled bosonic particles such as axions can mediate long range monopole-dipole interactions between matter and spins. We propose a new experimental method to detect such a force exerted by the spin of electrons on a freely falling atom using atom interferometry. The intrinsic advantages of atom interferometry, such as the freely falling nature of the atom and the well-defined response of the atom to external magnetic fields, should enable the proposed method to overcome systematic effects induced by vibrations, magnetic fields, and gravity. This approach is most suited to probe forces with a range ≳ 10 cm. With current technology, our proposed setup could potentially extend probes of such forces by an order of magnitude beyond present laboratory limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗