Reactor antineutrino spectra and their application to antineutrino-induced reactions. II

The antineutrino and electron spectra associated with various nuclear fuels are calculated. While there are substantial differences between the spectra of different uranium and plutonium isotopes, the dependence on the energy and flux of the fission-inducing neutrons is very weak. The resulting spectra can be used for the calculation of the antineutrino and electron spectra of an arbitrary nuclear reactor at various stages of its refueling cycle. The sources of uncertainties in the spectrum are identified and analyzed in detail. The exposure time dependence of the spectrum is also discussed. The averaged cross sections of the inverse neutron β decay, weak charged and neutral-current-induced deuteron disintegration, and the antineutrino-electron scattering are then evaluated using the resulting ν̅_e spectra. [RADIOACTIVITY, FISSION 235U, 238U, (^239)Pu, (^240)Pu, (^241)Pu, antineutrino and electron spectra calculated. σ for ν̅ induced reactions analyzed.

Variational Transition State Theory Evaluation Of The Rate Constant For Proton Transfer In A Polar Solvent

Variational transition state theory (VTST) is used to calculate rate constants for a model proton transfer reaction in a polar solvent. We start from an explicit description of the reacting solute in a solvent, and we model the effects of solvation on the reaction dynamics by a generalized Langevin equation (GLE) for the solute. In this description, the effects of solvation on the reaction energetics are included in the potential of mean force, and dynamical, or nonequilibrium, solvation is included by solvent friction. The GLE solvation dynamics are approximated by a collection of harmonic oscillators that are linearly coupled to the coordinates of the reacting system. This approach is applied to a model developed by Azzouz and Borgis [J. Chem. Phys. 98, 7361 (1993)] to represent proton transfer in a phenol-amine complex in liquid methyl chloride. In particular, semiclassical VTST, including multidimensional tunneling contributions, is applied to this model with three explicit solute coordinates and a multioscillator GLE description of solvation to calculate rate constants. We compare our computed rate constants and H/D kinetic isotope effects to previous calculations using other approximate dynamical theories, including approaches based on one-dimensional models, molecular dynamics with quantum transitions, and path integrals. By examining a systematic sequence of 18 different sets of approximations, we clarify some of the factors (such as classical vibrations, harmonic approximations, quantum character of reaction-coordinate motion, and nonequilibrium solvation) that contribute to the different predictions of various approximation schemes in the literature. (C) 2001 American Institute of Physics

Conductance Fluctuations of Generic Billiards: Fractal or Isolated?

We study the signatures of a classical mixed phase space for open quantum systems. We find the scaling of the break time up to which quantum mechanics mimics the classical staying probability and derive the distribution of resonance widths. Based on these results we explain why for mixed systems two types of conductance fluctuat ions were found: quantum mechanics divides the hierarchically structured chaotic component of phase space into two parts - one yields fractal conductance fluctuations while the other causes isolated resonances. In general, both types appear together, but on different energy scales.Comment: restructured and new figure

Optical assembly of nanostructures mediated by surface roughness

Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic understanding of self-assembly under non-equilibrium driven by an external field remains an ongoing challenge. We demonstrate self-assembly by optical tweezers imposing an external attractive field for cubic-phase sodium yttrium fluoride nanocrystals. We show that surface roughness of the nanocrystals is a decisive factor for contact leading to assembly between the nanocrystals, manifested by the roughness-dependent hydrodynamic resistivity. This provides direct evidence that dynamics are equally important to energetics in understanding self-assembly. These results have implications in a wide variety of different fields, such as in understanding the factors that mediate oriented attachment-based crystal growth or in interpreting the structure of binding sites on viruses.Comment: 21 pages, 3 main figures, 8 supplemental figures, 2 supplemental videos. Submitted to Physical Review Letter

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

16 pages, 16 figure

Search for Neutrinoless Double-Beta Decay in 136^{136}Xe with EXO-200

We report on a search for neutrinoless double-beta decay of $^{136}$Xe with EXO-200. No signal is observed for an exposure of 32.5 kg-yr, with a background of ~1.5 x 10^{-3} /(kg yr keV) in the $\pm 1\sigma$ region of interest. This sets a lower limit on the half-life of the neutrinoless double-beta decay $T_{1/2}^{0\nu\beta\beta}$($^{136}$Xe) > 1.6 x 10$^{25}$ yr (90% CL), corresponding to effective Majorana masses of less than 140-380 meV, depending on the matrix element calculation

Massive stars as thermonuclear reactors and their explosions following core collapse

Nuclear reactions transform atomic nuclei inside stars. This is the process of stellar nucleosynthesis. The basic concepts of determining nuclear reaction rates inside stars are reviewed. How stars manage to burn their fuel so slowly most of the time are also considered. Stellar thermonuclear reactions involving protons in hydrostatic burning are discussed first. Then I discuss triple alpha reactions in the helium burning stage. Carbon and oxygen survive in red giant stars because of the nuclear structure of oxygen and neon. Further nuclear burning of carbon, neon, oxygen and silicon in quiescent conditions are discussed next. In the subsequent core-collapse phase, neutronization due to electron capture from the top of the Fermi sea in a degenerate core takes place. The expected signal of neutrinos from a nearby supernova is calculated. The supernova often explodes inside a dense circumstellar medium, which is established due to the progenitor star losing its outermost envelope in a stellar wind or mass transfer in a binary system. The nature of the circumstellar medium and the ejecta of the supernova and their dynamics are revealed by observations in the optical, IR, radio, and X-ray bands, and I discuss some of these observations and their interpretations.Comment: To be published in " Principles and Perspectives in Cosmochemistry" Lecture Notes on Kodai School on Synthesis of Elements in Stars; ed. by Aruna Goswami & Eswar Reddy, Springer Verlag, 2009. Contains 21 figure

Implementation of Dynamical Nucleation Theory Effective Fragment Potentials Method for Modeling Aerosol Chemistry

In this work, the dynamical nucleation theory (DNT) model using the ab initio based effective fragment potential (EFP) is implemented for evaluating the evaporation rate constant and molecular properties of molecular clusters. Predicting the nucleation rates of aerosol particles in different chemical environments is a key step toward understanding the dynamics of complex aerosol chemistry. Therefore, molecular scale models of nanoclusters are required to understand the macroscopic nucleation process. On the basis of variational transition state theory, DNT provides an efficient approach to predict nucleation kinetics. While most DNT Monte Carlo simulations use analytic potentials to model critical sized clusters, or use ab initio potentials to model very small clusters, the DNTEFP Monte Carlo method presented here can treat up to critical sized clusters using the effective fragment potential (EFP), a rigorous nonempirical intermolecular model potential based on ab initio electronic structure theory calculations, improvable in a systematic manner. The DNTEFP method is applied to study the evaporation rates, energetics, and structure factors of multicomponent clusters containing water and isoprene. The most probable topology of the transition state characterizing the evaporation of one water molecule from a water hexamer at 243 K is predicted to be a conformer that contains six hydrogen bonds, with a topology that corresponds to two water molecules stacked on top of a quadrangular (H2O)4 cluster. For the water hexamer in the presence of isoprene, an increase in the cluster size and a 3-fold increase in the evaporation rate are predicted relative to the reaction in which one water molecule evaporates from a water hexamer cluster

Semiconductor surface and interface dynamics from tight-binding molecular dynamics simulations

Tight-binding molecular dynamics simulations have bee performed to compute the bulk, (110) surface, and (110)-p(1 {times} 1)-Sb(1ML) interfacial atomic vibrational spectra for GaAs and InP. The same tight-binding total energy model which successfully described the static surface and interfacial atomic and electronic structure for these systems is utilized in the molecular dynamics simulations. The results for the bulk vibrational energies are in semi-quantitative agreement with experiments results, displaying approximately the same level of variance as other model computations. Moreover, these simulations are used to examine the effects of anharmonicity in the system by investigating the temperature dependence of the vibrational spectra. The (110) surface vibrational energies are in quantitative agreement with the scattering data, and a comparison of the results for GaAs(110) and InP(110) supports the existance of a surface vibrational mode which is characteristic of the relaxed (110) surface, and whose energy is similar for each zincblende (110) surface. Lastly, the computed vibrational energies for the 3-5(110)-p(1 {times} 1)-Sb(1ML) interface are in semi-quantitative agreement with Raman scattering data and illustrate the effects of the overlayer binding on the surface vibrational spectrum