Classical simulation of deposition of thiophene oligomers on TiO(2)-anatase: Relevance of long-range electrostatic interactions

We performed classical molecular dynamics simulations of the vapor-deposition of alpha-T4 oligomers on the TiO(2)-anatase (101) surface, comparing different sets of charges associated with the atoms of the model. The potential energy surfaces for alpha-T4 and TiO(2) were described by re-parametrizations of the Universal force field with charges given by the charge equilibration (QEq) scheme, or with fixed charges obtained by an ab initio method using the Hirshfeld partition. The two sets of charges lead to completely different results for the interface formation, and for the characteristics of the organic film, with a clearly defined alpha-T4 contact layer in the QEq case, and a more homogeneous molecular distribution when using Hirshfeld charges. The main reason for the discrepancy was found to be the incorrect charge assignment given by QEq to the sulfur and alpha-carbon atoms in thiophenes, and highlight the relevance of long-range interactions in the organization of molecular films. (C) 2009 Elsevier B.V. All rights reserved.

Quantized fields and gravitational particle creation in f (R) expanding universes

The problem of cosmological particle creation for a spatially flat, homogeneous and isotropic universes is discussed in the context of f (R) theories of gravity. Different from cosmological models based on general relativity theory, it is found that a conformal invariant metric does not forbid the creation of massless particles during the early stages (radiation era) of the universe. (C) 2010 Elsevier B.V. All rights reserved.

The Hilbert space of the Chern-Simons theory on a cylinder: a loop quantum gravity approach

As a laboratory for loop quantum gravity, we consider the canonical quantization of the three-dimensional Chern-Simons theory on a noncompact space with the topology of a cylinder. Working within the loop quantization formalism, we define at the quantum level the constraints appearing in the canonical approach and completely solve them, thus constructing a gauge and diffeomorphism invariant physical Hilbert space for the theory. This space turns out to be infinite dimensional, but separable.

Quasinormal modes of semiclassical electrically charged black holes

We report the results concerning the influence of vacuum polarization due to quantum massive vector, scalar and spinor fields on the scalar sector of quasinormal modes in spherically symmetric charged black holes. The vacuum polarization from quantized fields produces a shift in the values of the quasinormal frequencies, and correspondingly the semiclassical system becomes a better oscillator with respect to the classical Reissner-Nordstrom black hole.

An alternative approach for general covariant Horava-Lifshitz gravity and matter coupling

Recently, in [3] Horava and Melby-Thompson proposed a nonrelativistic gravity theory with extended gauge symmetry that is free of the spin-0 graviton. We propose a minimal substitution recipe to implement this extended gauge symmetry which reproduces the results obtained by them. Our prescription has the advantage of being manifestly gauge invariant and immediately generalizable to other fields, like matter. We briefly discuss the coupling of gravity with scalar and vector fields found by our method. We show also that the extended gauge invariance in gravity does not force the value of. to be lambda = 1 as claimed in [3]. However, the spin-0 graviton is eliminated even for general lambda.

Action of the gravitational field on the dynamical Casimir effect

In this paper, we analyze the action of the gravitational field on the dynamical Casimir effect. We consider a massless scalar field confined in a cuboid cavity placed in a gravitational field described by a static and diagonal metric. With one of the plane mirrors of the cavity allowed to move, we compute the average number of particles created inside the cavity by means of the Bogoliubov coefficients computed through perturbative expansions. We apply our result to the case of an oscillatory motion of the mirror, assuming a weak gravitational field described by the Schwarzschild metric. The regime of parametric amplification is analyzed in detail, demonstrating that our computed result for the mean number of particles created agrees with specific associated cases in the literature. Our results, obtained in the framework of the perturbation theory, are restricted, under resonant conditions, to a short-time limit.

Torsion theories induced from commutative subalgebras

We begin a study of torsion theories for representations of finitely generated algebras U over a field containing a finitely generated commutative Harish-Chandra subalgebra Gamma. This is an important class of associative algebras, which includes all finite W-algebras of type A over an algebraically closed field of characteristic zero, in particular, the universal enveloping algebra of gl(n) (or sl(n)) for all n. We show that any Gamma-torsion theory defined by the coheight of the prime ideals of Gamma is liftable to U. Moreover, for any simple U-module M, all associated prime ideals of M in Spec Gamma have the same coheight. Hence, the coheight of these associated prime ideals is an invariant of a given simple U-module. This implies the stratification of the category of U-modules controlled by the coheight of the associated prime ideals of Gamma. Our approach can be viewed as a generalization of the classical paper by Block (1981) [4]; it allows, in particular, to study representations of gl(n) beyond the classical category of weight or generalized weight modules. (C) 2011 Elsevier B.V. All rights reserved.