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.

Real single ion solvation free energies with quantum mechanical simulation

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and very good agreement with the experimental value for the lithium fluoride pair is obtained. Moreover, this method partitions the energies into physically intuitive terms such as surface potential, cavity and charging energies which are amenable to descriptions with reduced models. Our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.Comment: 13 pages, 4 figure

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation (DFT-MD) and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry (CHA) for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.Comment: 28 pages, 5 figure

Smoothed Dissipative Particle Dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations

Thermal fluctuations cause perturbations of fluid-fluid interfaces and highly nonlinear hydrodynamics in multiphase flows. In this work, we develop a novel multiphase smoothed dissipative particle dynamics model. This model accounts for both bulk hydrodynamics and interfacial fluctuations. Interfacial surface tension is modeled by imposing a pairwise force between SDPD particles. We show that the relationship between the model parameters and surface tension, previously derived under the assumption of zero thermal fluctuation, is accurate for fluid systems at low temperature but overestimates the surface tension for intermediate and large thermal fluctuations. To analyze the effect of thermal fluctuations on surface tension, we construct a coarse-grained Euler lattice model based on the mean field theory and derive a semi-analytical formula to directly relate the surface tension to model parameters for a wide range of temperatures and model resolutions. We demonstrate that the present method correctly models the dynamic processes, such as bubble coalescence and capillary spectra across the interface

Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density uctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential

Reactor antineutrino spectra and their application to antineutrino-induced reactions

The knowledge of reactor antineutrino spectra is necessary for the interpretation of weak-interaction experiments located at nuclear reactors. We calculate the antineutrino and electron spectra accompanying thermal neutron fission of 235U and 239Pu for various irradiation times. It is stressed that the higher energy part (E≳4 MeV) of the spectra depends sensitively on the β-decay characteristics of fission products with experimentally unknown decay schemes. We also discuss the accuracy of a semiempirical conversion of the electron spectrum into the antineutrino spectrum. The resulting ν̅ e spectra are used to calculated cross sections and reaction rates for the inverse neutron β decay, weak charged and neutral current induced deuteron disintegration, and the antineutrino-electron scattering

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