[1] We have investigated the dissociation of iron free ringwoodite, Mg2SiO4 g-spinel, into MgO periclase and MgSiO3 perovskite using quasi-harmonic free energy computations within the local density approximation (LDA) and generalized gradient approximation (GGA). The transition pressure, Ptr , obtained from GGA is higher and in much better agreement with experimental measurements than its LDA c...

Structured deformations are used to refine the basic ingredients of continuum field theories and to derive a system of field equations for elastic bodies undergoing submacroscopically smooth geometrical changes as well as submacroscopically non-smooth geometrical changes (disarrangements). The constitutive assumptions employed in this derivation permit the body to store energy as well as to dis...

We investigate the effect of excluded-volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core effects should be taken into account beyond standard mean-field Poisson-Boltzmann (PB) theory. Next, we demonstrate that several commonly proposed local-density-functional approaches for excluded-volume interactions c...

Free probability theory is a line of research which parallels aspects of classical probability, in a non-commutative context where tensor products are replaced by free products, and independent random variables are replaced by free random variables. It grew out from attempts to solve some longstanding problems about von Neumann algebras of free groups. In the twenty years since its creation, fr...

We point out the existence of a class of non-Gaussian yet free “quantum field theories” in 0+0 dimensions, based on a cubic action classified by simple Lie groups. A “three-pronged” version of the Wick theorem applies. (LPTHE-P03-01, hep-th/0302043) With the exception of a few integrable models in low dimension, much of what we know of quantum field theory relies on perturbation around a free t...

An ‘ab initio’ molecular dynamics simulation of a Na+ ion in aqueous solution is presented and discussed. The calculation treats a Na+ ion and 32 water molecules with periodic boundary conditions on a cubic volume determined by an estimate of zero partial molar volume for this solute in water at normal density and at a temperature of 344 ± 24 K. Analysis of the last half of the 12 ps trajectory...

Now we come to one of the most important and inspiring realizations of freeness. Up to now we have realized free random variables by generators of the free group factors or by creation and annihilation operators on full Fock spaces. This was not very surprising because our definition of freeness was modelled according to such situations. But there are objects from a quite different mathematical...

We have investigated the phase behaviour of pUC18 plasmid solutions with phase separation experiments and polarized light microscopy. Furthermore, the configuration of the superhelix is monitored with small-angle neutron scattering. The phase diagram is interpreted with liquid crystal theory including the effects of charge, orientation entropy, excluded volume, as well as the elastic, entropic ...