The strong thirteen spheres problem

The thirteen spheres problem is asking if 13 equal size nonoverlapping spheres in three dimensions can touch another sphere of the same size. This problem was the subject of the famous discussion between Isaac Newton and David Gregory in 1694. The problem was solved by Schutte and van der Waerden only in 1953. A natural extension of this problem is the strong thirteen spheres problem (or the Tammes problem for 13 points) which asks to find an arrangement and the maximum radius of 13 equal size nonoverlapping spheres touching the unit sphere. In the paper we give a solution of this long-standing open problem in geometry. Our computer-assisted proof is based on a enumeration of the so-called irreducible graphs.Comment: Modified lemma 2, 16 pages, 12 figures. Uploaded program packag

Revised self-consistent continuum solvation in electronic-structure calculations

The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectric; this allows to define a functional form for the dielectric that is well behaved both in the high-density region of the nuclear charges and in the low-density region where the electronic wavefunctions decay into the solvent. Second, we outline an iterative procedure to solve the Poisson equation for the quantum fragment embedded in the solvent that does not require multi-grid algorithms, is trivially parallel, and can be applied to any Bravais crystallographic system. Last, we capture some of the non-electrostatic or cavitation terms via a combined use of the quantum volume and quantum surface [Physical Review Letters 94, 145501 (2005)] of the solute. The resulting self-consistent continuum solvation (SCCS) model provides a very effective and compact fit of computational and experimental data, whereby the static dielectric constant of the solvent and one parameter allow to fit the electrostatic energy provided by the PCM model with a mean absolute error of 0.3 kcal/mol on a set of 240 neutral solutes. Two parameters allow to fit experimental solvation energies on the same set with a mean absolute error of 1.3 kcal/mol. A detailed analysis of these results, broken down along different classes of chemical compounds, shows that several classes of organic compounds display very high accuracy, with solvation energies in error of 0.3-0.4 kcal/mol, whereby larger discrepancies are mostly limited to self-dissociating species and strong hydrogen-bond forming compounds.Comment: The following article has been accepted by The Journal of Chemical Physics. After it is published, it will be found at http://link.aip.org/link/?jcp

Monte Carlo simulation of nonlinear Couette flow in a dilute gas

The Direct Simulation Monte Carlo method is applied to solve the Boltzmann equation in the steady planar Couette flow for Maxwell molecules and hard spheres. Nonequilibrium boundary conditions based on the solution of the Bhatnagar-Gross-Krook (BGK) model for the Couette flow are employed to diminish the influence of finite-size effects. Non-Newtonian properties are characterized by five independent generalized transport coefficients: a viscosity function, a thermal conductivity function, two viscometric functions, and a cross coefficient measuring the heat flux orthogonal to the thermal gradient. These coefficients depend nonlinearly on the shear rate. The simulation results are compared with theoretical predictions given by the Grad method and the BGK and the ellipsoidal statistical (ES) models. It is found that the kinetic models present a good agreement with the simulation, especially in the case of the ES model, while the Grad method is only qualitatively reliable for the momentum transport. In addition, the velocity distribution function is also measured and compared with the BGK and ES distributions.Comment: 25 pages (including 15 figures); minor changes; revised version accepted for publication in Physics of Fluid

“Notorious RBG”: A conversation with United States Supreme Court Justice Ruth Bader Ginsburg

On February 2, 2016, Prof. Ruth Rubio-Marín, Chair of Constitutional and Comparative Public Law at the European University Institute (EUI), interviewed the U.S. Supreme Court Associate Justice Ruth Bader Ginsburg. The interview took place in the framework of the European University Institute’s annual Ursula Hirschmann Lecture, a space dedicated to stimulate research and thinking which links ideas about Europe and the study of gender. Justice Ruth Bader Ginsburg engaged in a conversation that tackled her whole persona, without making rigid divides between the professional and the personal. Deep legal analysis, personal anecdotes, and invaluable advice for future researchers and lawyers intertwine in the interview, which sheds light on important dimensions of equality law