Mathematical Analysis of the BIBEE Approximation for Molecular Solvation: Exact Results for Spherical Inclusions

We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute containing an arbitrary charge distribution. Our analysis, which builds on Kirkwood's solution using spherical harmonics, clarifies important aspects of the approximation and its relationship to Generalized Born models. First, our results suggest a new perspective for analyzing fast electrostatic models: the separation of variables between material properties (the dielectric constants) and geometry (the solute dielectric boundary and charge distribution). Second, we find that the eigenfunctions of the reaction-potential operator are exactly preserved in the BIBEE model for the sphere, which supports the use of this approximation for analyzing charge-charge interactions in molecular binding. Third, a comparison of BIBEE to the recent GB$\epsilon$ theory suggests a modified BIBEE model capable of predicting electrostatic solvation free energies to within 4% of a full numerical Poisson calculation. This modified model leads to a projection-framework understanding of BIBEE and suggests opportunities for future improvements.Comment: 33 pages, 5 figure

Nuclear Structure Calculations and Modern Nucleon-Nucleon Potentials

We study ground-state properties of the doubly magic nuclei 4He, 16O, and 40Ca employing the Goldstone expansion and using as input four different high-quality nucleon-nucleon (NN) potentials. The short-range repulsion of these potentials is renormalized by constructing a smooth low-momentum potential V-low-k. This is used directly in a Hartree-Fock approach and corrections up to third order in the Goldstone expansion are evaluated. Comparison of the results shows that they are only slightly dependent on the choice of the NN potential.Comment: 5 pages, submitted to Physical Review

Two-band second moment model and an interatomic potential for caesium

A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short ranged pair potentials. Parameters for a model potential for caesium are derived and tested

Effect of partially-screened nuclei on fast-electron dynamics

We analyze the dynamics of fast electrons in plasmas containing partially ionized impurity atoms, where the screening effect of bound electrons must be included. We derive analytical expressions for the deflection and slowing-down frequencies, and show that they are increased significantly compared to the results obtained with complete screening, already at sub-relativistic electron energies. Furthermore, we show that the modifications to the deflection and slowing down frequencies are of equal importance in describing the runaway current evolution. Our results greatly affect fast-electron dynamics and have important implications, e.g. for the efficacy of mitigation strategies for runaway electrons in tokamak devices, and energy loss during relativistic breakdown in atmospheric discharges.Comment: 6 pages, 3 figures, fixed minor typo

Black Hole Production in Particle Collisions and Higher Curvature Gravity

The problem of black hole production in transplanckian particle collisions is revisited, in the context of large extra dimensions scenarios of TeV-scale gravity. The validity of the standard description of this process (two colliding Aichelburg-Sexl shock waves in classical Einstein gravity) is questioned. It is observed that the classical spacetime has large curvature along the transverse collision plane, as signaled by the curvature invariant (R_ijkl)^2. Thus quantum gravity effects, and in particular higher curvature corrections to the Einstein gravity, cannot be ignored. To give a specific example of what may happen, the collision is re-analyzed in the Einstein-Lanczos-Lovelock gravity theory, which modifies the Einstein-Hilbert Lagrangian by adding a particular `Gauss-Bonnet' combination of curvature squared terms. The analysis uses a series of approximations, which reduce the field equations to a tractable second order nonlinear PDE of the Monge-Ampere type. It is found that the resulting spacetime is significantly different from the pure Einstein case in the future of the transverse collision plane. These considerations cast serious doubts on the geometric cross section estimate, which is based on the classical Einstein gravity description of the black hole production process.Comment: 36 pp, v2: quantum wavelength limit on particle size and shock width included; curvature estimate lowered but still well above Planck value; small modifications throughout; conclusions unchange