Ionic profiles close to dielectric discontinuities: Specific ion-surface interactions

We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the interface, the ionic profiles are calculated beyond mean-field theory, using the loop expansion of the free energy. We show how it is possible to overcome the well-known deficiency of the regular loop expansion close to the dielectric jump, and treat the non-linear boundary conditions within the framework of field theory. The ionic profiles are obtained analytically to one-loop order in the free energy, and their dependence on different ion-surface interactions is investigated. The Gibbs adsorption isotherm, as well as the ionic profiles are used to calculate the surface tension, in agreement with the reverse Hofmeister series. Consequently, from the experimentally-measured surface tension, one can extract a single adhesivity parameter, which can be used within our model to quantitatively predict hard to measure ionic profiles.Comment: 14 pages, 6 figure

Structure of a liquid crystalline fluid around a macroparticle: Density functional theory study

The structure of a molecular liquid, in both the nematic liquid crystalline and isotropic phases, around a cylindrical macroparticle, is studied using density functional theory. In the nematic phase the structure of the fluid is highly anisotropic with respect to the director, in agreement with results from simulation and phenomenological theories. On going into the isotropic phase the structure becomes rotationally invariant around the macroparticle with an oriented layer at the surface.Comment: 10 pages, 6 figues. Submitted to Phys. Rev.

Magnetic Instability in Strongly Correlated Superconductors

Recently a new phenomenological Hamiltonian has been proposed to describe the superconducting cuprates. This so-called Gossamer Hamiltonian is an apt model for a superconductor with strong on-site Coulomb repulsion betweenthe electrons. It is shown that as one approaches half-filling the Gossamer superconductor, and hence the superconducting state, with strong repulsion is unstable toward an antiferromagnetic insulator an can undergo a quantum phase transition to such an insulator if one increases the on-site Coulomb repulsion

Two-Stage Rotational Disordering of a Molecular Crystal Surface: C60

We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate regime, between a low temperature ordered $(2 \times 2)$ state, and a high temperature $(1 \times 1)$ disordered phase. In the intermediate regime there is partial disorder, strongest for a subset of particularly frustrated surface molecules. These concepts and calculations provide a coherent understanding of experimental observations, with possible extension to other molecular crystal surfaces.Comment: 4 pages, 2 figure

Effect of mixing and spatial dimension on the glass transition

We study the influence of composition changes on the glass transition of binary hard disc and hard sphere mixtures in the framework of mode coupling theory. We derive a general expression for the slope of a glass transition line. Applied to the binary mixture in the low concentration limits, this new method allows a fast prediction of some properties of the glass transition lines. The glass transition diagram we find for binary hard discs strongly resembles the random close packing diagram. Compared to 3D from previous studies, the extension of the glass regime due to mixing is much more pronounced in 2D where plasticization only sets in at larger size disparities. For small size disparities we find a stabilization of the glass phase quadratic in the deviation of the size disparity from unity.Comment: 13 pages, 8 figures, Phys. Rev. E (in print

Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401 (2004)] and with a pseudopotential-planewave scheme. The vdW-DF with its account for the long-ranged van der Waals interactions gives not only a stabilized crystal structure but also values of the calculated lattice parameters and elastic constants in quite good agreement with experimental data, giving promise for successful application to a wider range of polymers.Comment: 4 pages, 3 figure

Ab initio investigation of intermolecular interactions in solid benzene

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy

The WAY theorem and the quantum resource theory of asymmetry

The WAY theorem establishes an important constraint that conservation laws impose on quantum mechanical measurements. We formulate the WAY theorem in the broader context of resource theories, where one is constrained to a subset of quantum mechanical operations described by a symmetry group. Establishing connections with the theory of quantum state discrimination we obtain optimal unitaries describing the measurement of arbitrary observables, explain how prior information can permit perfect measurements that circumvent the WAY constraint, and provide a framework that establishes a natural ordering on measurement apparatuses through a decomposition into asymmetry and charge subsystems.Comment: 11 pages, 3 figure

Uncertain inference using interval probability theory

AbstractThe use of interval probability theory (IPT) for uncertain inference is demonstrated. The general inference rule adopted is the theorem of total probability. This enables information on the relevance of the elements of the power set of evidence to be combined with the measures of the support for and dependence between each item of evidence. The approach recognises the importance of the structure of inference problems and yet is an open world theory in which the domain need not be completely specified in order to obtain meaningful inferences. IPT is used to manipulate conflicting evidence and to merge evidence on the dependability of a process with the data handled by that process. Uncertain inference using IPT is compared with Bayesian inference

Pathogen disgust sensitivity changes according to the perceived harshness of the environment

Much research has explored behaviours that are linked with disgust sensitivity. Few studies, however, have been devoted to understanding how fixed or variable disgust sensitivity is. We therefore aimed to examine whether disgust sensitivity can change with the environment by repeatedly testing students whose environment was not changing as well as student cadets undergoing intensive training at an army camp. We found that an increase in the perceived harshness of the environment was associated with a decrease in pathogen disgust sensitivity. Our results support the idea that disgust sensitivity is malleable depending on the environment. More specifically, we propose that in a harsh environment, where survival may be more difficult, pathogen disgust sensitivity may decrease to allow the consumption of available resources.PostprintPeer reviewe