A novel method for evaluating the critical nucleus and the surface tension in systems with first order phase transition

We introduce a novel method for calculating the size of the critical nucleus and the value of the surface tension in systems with first order phase transition. The method is based on classical nucleation theory, and it consists in studying the thermodynamics of a sphere of given radius embedded in a frozen metastable surrounding. The frozen configuration creates a pinning field on the surface of the free sphere. The pinning field forces the sphere to stay in the metastable phase as long as its size is smaller than the critical nucleus. We test our method in two first-order systems, both on a two-dimensional lattice: a system where the parameter tuning the transition is the magnetic field, and a second system where the tuning parameter is the temperature. In both cases the results are satisfying. Unlike previous techniques, our method does not require an infinite volume limit to compute the surface tension, and it therefore gives reliable estimates even by using relatively small systems. However, our method cannot be used at, or close to, the critical point, i.e. at coexistence, where the critical nucleus becomes infinitely large.Comment: 12 pages, 15 figure

Forced Symmetry Breaking from SO(3) to SO(2) for Rotating Waves on the Sphere

We consider a small SO(2)-equivariant perturbation of a reaction-diffusion system on the sphere, which is equivariant with respect to the group SO(3) of all rigid rotations. We consider a normally hyperbolic SO(3)-group orbit of a rotating wave on the sphere that persists to a normally hyperbolic SO(2)-invariant manifold $M(\epsilon)$. We investigate the effects of this forced symmetry breaking by studying the perturbed dynamics induced on $M(\epsilon)$ by the above reaction-diffusion system. We prove that depending on the frequency vectors of the rotating waves that form the relative equilibrium SO(3)u_{0}, these rotating waves will give SO(2)-orbits of rotating waves or SO(2)-orbits of modulated rotating waves (if some transversality conditions hold). The orbital stability of these solutions is established as well. Our main tools are the orbit space reduction, Poincare map and implicit function theorem

Monte Carlo study of the evaporation/condensation transition on different Ising lattices

In 2002 Biskup et al. [Europhys. Lett. 60, 21 (2002)] sketched a rigorous proof for the behavior of the 2D Ising lattice gas, at a finite volume and a fixed excess \delta M of particles (spins) above the ambient gas density (spontaneous magnetisation). By identifying a dimensionless parameter \Delta (\delta M) and a universal constant \Delta_c, they showed in the limit of large system sizes that for \Delta < \Delta_c the excess is absorbed in the background (``evaporated'' system), while for \Delta > \Delta_c a droplet of the dense phase occurs (``condensed'' system). To check the applicability of the analytical results to much smaller, practically accessible system sizes, we performed several Monte Carlo simulations for the 2D Ising model with nearest-neighbour couplings on a square lattice at fixed magnetisation M. Thereby, we measured the largest minority droplet, corresponding to the condensed phase, at various system sizes (L=40, >..., 640). With analytic values for for the spontaneous magnetisation m_0, the susceptibility \chi and the Wulff interfacial free energy density \tau_W for the infinite system, we were able to determine \lambda numerically in very good agreement with the theoretical prediction. Furthermore, we did simulations for the spin-1/2 Ising model on a triangular lattice and with next-nearest-neighbour couplings on a square lattice. Again, finding a very good agreement with the analytic formula, we demonstrate the universal aspects of the theory with respect to the underlying lattice. For the case of the next-nearest-neighbour model, where \tau_W is unknown analytically, we present different methods to obtain it numerically by fitting to the distribution of the magnetisation density P(m).Comment: 14 pages, 17 figures, 1 tabl

Stability transitions for axisymmetric relative equilibria of Euclidean symmetric Hamiltonian systems

In the presence of noncompact symmetry, the stability of relative equilibria under momentum-preserving perturbations does not generally imply robust stability under momentum-changing perturbations. For axisymmetric relative equilibria of Hamiltonian systems with Euclidean symmetry, we investigate different mechanisms of stability: stability by energy-momentum confinement, KAM, and Nekhoroshev stability, and we explain the transitions between these. We apply our results to the Kirchhoff model for the motion of an axisymmetric underwater vehicle, and we numerically study dissipation induced instability of KAM stable relative equilibria for this system.Comment: Minor revisions. Typographical errors correcte

Diatom frustules enhancing the efficiency of gel polymer electrolyte based dye-sensitized solar cells with multilayer photoelectrodes

The incorporation of nanostructures that improve light scattering and dye adsorption has been suggested for dye-sensitized solar cells (DSSCs), but the manufacture of photonic and nanostructured materials with the desired properties is not an easy task. In nature, however, the process of light-harvesting for photosynthesis has, in some cases, evolved structures with remarkable wavelength-sensitive light-trapping properties. The present work is focused on enhancing the efficiency of quasi solid-state DSSCs by capitalizing on the light trapping properties of diatom frustules since they provide complex 3-dimensional structures for scattering and trapping light. This study reports a promising approach to prepare TiO2 nanocrystal (14 nm) based photo-electrodes by utilizing the waveguiding and photon localization effects of nanostructured diatom frustules for enhancing light harvesting without deteriorating the electron conduction. Single and double-layered photo-electrodes were prepared with different frustule/nanocrystal combinations and conformations on transparent conductive oxide substrates. This study clearly reports impressive efficiency and short circuit current density enhancements of about 35% and 39%, respectively, due to the incorporation of diatom frustules extracted from a ubiquitous species. The SEM images obtained in this work reveal that the produced thin films had a remarkable surface coverage of evenly distributed frustules within the TiO2 nanoparticle layer. To the best of our knowledge, this study reports the first quasi solid-state DSSC based on a photo-electrode with incorporated bio-formed nanostructures

Texture and shape of two-dimensional domains of nematic liquid crystal

We present a generalized approach to compute the shape and internal structure of two-dimensional nematic domains. By using conformal mappings, we are able to compute the director field for a given domain shape that we choose from a rich class, which includes drops with large and small aspect ratios, and sharp domain tips as well as smooth ones. Results are assembled in a phase diagram that for given domain size, surface tension, anchoring strength, and elastic constant shows the transitions from a homogeneous to a bipolar director field, from circular to elongated droplets, and from sharp to smooth domain tips. We find a previously unaccounted regime, where the drop is nearly circular, the director field bipolar and the tip rounded. We also find that bicircular director fields, with foci that lie outside the domain, provide a remarkably accurate description of the optimal director field for a large range of values of the various shape parameters.Comment: 12 pages, 10 figure

Density functional theory study of rutile VO2 surfaces

We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface orientation is the (110). The equilibrium morphology of a VO2(R) particle has an acicular shape, laterally confined by (110) planes and topped by (011) planes. The redox properties of the (110) surface are investigated by calculating the relative surface free energies of the non-stoichiometric compositions as a function of oxygen chemical potential. It is found that the VO2(110) surface is oxidized with respect to the stoichiometric composition, not only at ambient conditions but also at the more reducing conditions under which bulk VO2 is stable in comparison with bulk V2O5. The adsorbed oxygen forms surface vanadyl species much more favorably than surface peroxo species

Simulation of fluid-solid coexistence in finite volumes: A method to study the properties of wall-attached crystalline nuclei

The Asakura-Oosawa model for colloid-polymer mixtures is studied by Monte Carlo simulations at densities inside the two-phase coexistence region of fluid and solid. Choosing a geometry where the system is confined between two flat walls, and a wall-colloid potential that leads to incomplete wetting of the crystal at the wall, conditions can be created where a single nanoscopic wall-attached crystalline cluster coexists with fluid in the remainder of the simulation box. Following related ideas that have been useful to study heterogeneous nucleation of liquid droplets at the vapor-liquid coexistence, we estimate the contact angles from observations of the crystalline clusters in thermal equilibrium. We find fair agreement with a prediction based on Young's equation, using estimates of interface and wall tension from the study of flat surfaces. It is shown that the pressure versus density curve of the finite system exhibits a loop, but the pressure maximum signifies the "droplet evaporation-condensation" transition and thus has nothing in common with a van der Waals-like loop. Preparing systems where the packing fraction is deep inside the two-phase coexistence region, the system spontaneously forms a "slab state", with two wall-attached crystalline domains separated by (flat) interfaces from liquid in full equilibrium with the crystal in between; analysis of such states allows a precise estimation of the bulk equilibrium properties at phase coexistence

Phase Separation of Crystal Surfaces: A Lattice Gas Approach

We consider both equilibrium and kinetic aspects of the phase separation (``thermal faceting") of thermodynamically unstable crystal surfaces into a hill--valley structure. The model we study is an Ising lattice gas for a simple cubic crystal with nearest--neighbor attractive interactions and weak next--nearest--neighbor repulsive interactions. It is likely applicable to alkali halides with the sodium chloride structure. Emphasis is placed on the fact that the equilibrium crystal shape can be interpreted as a phase diagram and that the details of its structure tell us into which surface orientations an unstable surface will decompose. We find that, depending on the temperature and growth conditions, a number of interesting behaviors are expected. For a crystal in equilibrium with its vapor, these include a low temperature regime with logarithmically--slow separation into three symmetrically--equivalent facets, and a higher temperature regime where separation proceeds as a power law in time into an entire one--parameter family of surface orientations. For a crystal slightly out of equilibrium with its vapor (slow crystal growth or etching), power--law growth should be the rule at late enough times. However, in the low temperature regime, the rate of separation rapidly decreases as the chemical potential difference between crystal and vapor phases goes to zero.Comment: 16 pages (RevTex 3.0); 12 postscript figures available on request ([email protected]). Submitted to Physical Review E. SFU-JDSDJB-94-0