Scaling properties of critical bubble of homogeneous nucleation in stretched fluid of square-gradient density-functional model with triple-parabolic free energy

The square-gradient density-functional model with triple-parabolic free energy is used to study homogeneous bubble nucleation in a stretched liquid to check the scaling rule for the work of formation of the critical bubble as a function of scaled undersaturation $\Delta\mu/\Delta\mu_{\rm spin}$, the difference in chemical potential $\Delta\mu$ between the bulk undersaturated and saturated liquid divided by $\Delta\mu_{\rm spin}$ between the liquid spinodal and saturated liquid. In contrast to our study, a similar density-functional study for a Lennard-Jones liquid by Shen and Debenedetti [J. Chem. Phys. {\bf 114}, 4149 (2001)] found that not only the work of formation but other various quantities related to the critical bubble show the scaling rule, however, we found virtually no scaling relationships in our model near the coexistence. Although some quantities show almost perfect scaling relations near the spinodal, the work of formation divided by the value deduced from the classical nucleation theory shows no scaling in this model even though it correctly vanishes at the spinodal. Furthermore, the critical bubble does not show any anomaly near the spinodal as predicted many years ago. In particular, our model does not show diverging interfacial width at the spinodal, which is due to the fact that compressibility remains finite until the spinodal is reached in our parabolic models.Comment: 10 pages, 10 figures, Journal of Chemical Physics accepted for publicatio

Direct numerical simulation of homogeneous nucleation and growth in a phase-field model using cell dynamics method

Homogeneous nucleation and growth in a simplest two-dimensional phase field model is numerically studied using the cell dynamics method. Whole process from nucleation to growth is simulated and is shown to follow closely the Kolmogorov-Johnson-Mehl-Avrami (KJMA) scenario of phase transformation. Specifically the time evolution of the volume fraction of new stable phase is found to follow closely the KJMA formula. By fitting the KJMA formula directly to the simulation data, not only the Avrami exponent but the magnitude of nucleation rate and, in particular, of incubation time are quantitatively studied. The modified Avrami plot is also used to verify the derived KJMA parameters. It is found that the Avrami exponent is close to the ideal theoretical value m=3. The temperature dependence of nucleation rate follows the activation-type behavior expected from the classical nucleation theory. On the other hand, the temperature dependence of incubation time does not follow the exponential activation-type behavior. Rather the incubation time is inversely proportional to the temperature predicted from the theory of Shneidman and Weinberg [J. Non-Cryst. Solids {\bf 160}, 89 (1993)]. A need to restrict thermal noise in simulation to deduce correct Avrami exponent is also discussed.Comment: 9 pages, 8 figures, Journal of Chemical Physics to be publishe

A diffusion-induced transition in the phase separation of binary fluid mixtures subjected to a temperature ramp

Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation by diffusive transport and flow. Here, we use an advection-reaction-diffusion model to study the oscillations in the weak- and strong-diffusion regime. There is a sharp transition between the two regimes, which can only be understood based on the probability distribution function of the composition rather than in terms of the average composition. We argue that this transition might be responsible for some yet unclear features of experiments, like the appearance of secondary oscillations and bimodal droplet size distributions.Comment: 6 pages, 3 color figure

Event-Based Modeling with High-Dimensional Imaging Biomarkers for Estimating Spatial Progression of Dementia

Event-based models (EBM) are a class of disease progression models that can be used to estimate temporal ordering of neuropathological changes from cross-sectional data. Current EBMs only handle scalar biomarkers, such as regional volumes, as inputs. However, regional aggregates are a crude summary of the underlying high-resolution images, potentially limiting the accuracy of EBM. Therefore, we propose a novel method that exploits high-dimensional voxel-wise imaging biomarkers: n-dimensional discriminative EBM (nDEBM). nDEBM is based on an insight that mixture modeling, which is a key element of conventional EBMs, can be replaced by a more scalable semi-supervised support vector machine (SVM) approach. This SVM is used to estimate the degree of abnormality of each region which is then used to obtain subject-specific disease progression patterns. These patterns are in turn used for estimating the mean ordering by fitting a generalized Mallows model. In order to validate the biomarker ordering obtained using nDEBM, we also present a framework for Simulation of Imaging Biomarkers' Temporal Evolution (SImBioTE) that mimics neurodegeneration in brain regions. SImBioTE trains variational auto-encoders (VAE) in different brain regions independently to simulate images at varying stages of disease progression. We also validate nDEBM clinically using data from the Alzheimer's Disease Neuroimaging Initiative (ADNI). In both experiments, nDEBM using high-dimensional features gave better performance than state-of-the-art EBM methods using regional volume biomarkers. This suggests that nDEBM is a promising approach for disease progression modeling.Comment: IPMI 201

Conductance Fluctuations of Generic Billiards: Fractal or Isolated?

We study the signatures of a classical mixed phase space for open quantum systems. We find the scaling of the break time up to which quantum mechanics mimics the classical staying probability and derive the distribution of resonance widths. Based on these results we explain why for mixed systems two types of conductance fluctuat ions were found: quantum mechanics divides the hierarchically structured chaotic component of phase space into two parts - one yields fractal conductance fluctuations while the other causes isolated resonances. In general, both types appear together, but on different energy scales.Comment: restructured and new figure

Turbulence-induced melting of a nonequilibrium vortex crystal in a forced thin fluid film

To develop an understanding of recent experiments on the turbulence-induced melting of a periodic array of vortices in a thin fluid film, we perform a direct numerical simulation of the two-dimensional Navier-Stokes equations forced such that, at low Reynolds numbers, the steady state of the film is a square lattice of vortices. We find that, as we increase the Reynolds number, this lattice undergoes a series of nonequilibrium phase transitions, first to a crystal with a different reciprocal lattice and then to a sequence of crystals that oscillate in time. Initially the temporal oscillations are periodic; this periodic behaviour becomes more and more complicated, with increasing Reynolds number, until the film enters a spatially disordered nonequilibrium statistical steady that is turbulent. We study this sequence of transitions by using fluid-dynamics measures, such as the Okubo-Weiss parameter that distinguishes between vortical and extensional regions in the flow, ideas from nonlinear dynamics, e.g., \Poincare maps, and theoretical methods that have been developed to study the melting of an equilibrium crystal or the freezing of a liquid and which lead to a natural set of order parameters for the crystalline phases and spatial autocorrelation functions that characterise short- and long-range order in the turbulent and crystalline phases, respectively.Comment: 31 pages, 56 figures, movie files not include

Scanning Quantum Decoherence Microscopy

The use of qubits as sensitive magnetometers has been studied theoretically and recent demonstrated experimentally. In this paper we propose a generalisation of this concept, where a scanning two-state quantum system is used to probe the subtle effects of decoherence (as well as its surrounding electromagnetic environment). Mapping both the Hamiltonian and decoherence properties of a qubit simultaneously, provides a unique image of the magnetic (or electric) field properties at the nanoscale. The resulting images are sensitive to the temporal as well as spatial variation in the fields created by the sample. As an example we theoretically study two applications of this technology; one from condensed matter physics, the other biophysics. The individual components required to realise the simplest version of this device (characterisation and measurement of qubits, nanoscale positioning) have already been demonstrated experimentally.Comment: 11 pages, 5 low quality (but arXiv friendly) image

The density functional theory of classical fluids revisited

We reconsider the density functional theory of nonuniform classical fluids from the point of view of convex analysis. From the observation that the logarithm of the grand-partition function $\log \Xi [\phi]$ is a convex functional of the external potential $\phi$ it is shown that the Kohn-Sham free energy ${\cal A}[\rho]$ is a convex functional of the density $\rho$. $\log \Xi [\phi]$ and ${\cal A}[\rho]$ constitute a pair of Legendre transforms and each of these functionals can therefore be obtained as the solution of a variational principle. The convexity ensures the unicity of the solution in both cases. The variational principle which gives $\log \Xi [\phi]$ as the maximum of a functional of $\rho$ is precisely that considered in the density functional theory while the dual principle, which gives ${\cal A}[\rho]$ as the maximum of a functional of $\phi$ seems to be a new result.Comment: 10 page

Microcanonical Determination of the Interface Tension of Flat and Curved Interfaces from Monte Carlo Simulations

The investigation of phase coexistence in systems with multi-component order parameters in finite systems is discussed, and as a generic example, Monte Carlo simulations of the two-dimensional q-state Potts model (q=30) on LxL square lattices (40<=L<=100) are presented. It is shown that the microcanonical ensemble is well-suited both to find the precise location of the first order phase transition and to obtain an accurate estimate for the interfacial free energy between coexisting ordered and disordered phases. For this purpose, a microcanonical version of the heatbath algorithm is implemented. The finite size behaviour of the loop in the curve describing the inverse temperature versus energy density is discussed, emphasizing that the extrema do not have the meaning of van der Waals-like "spinodal points" separating metastable from unstable states, but rather describe the onset of heterophase states: droplet/bubble evaporation/condensation transitions. Thus all parts of these loops, including the parts that correspond to a negative specific heat, describe phase coexistence in full thermal equilibrium. However, the estimates for the curvature-dependent interface tension of the droplets and bubbles suffer from unexpected and unexplained large finite size effects which need further study.Comment: submitted to special issue "Liquid Matter" of Journal of Physics C: Condensed Matter on occasion of the 8th Liquid Matter Conference held Sept. 6-10, 2011 in Vienna, Austri

Scaling analysis of a divergent prefactor in the metastable lifetime of a square-lattice Ising ferromagnet at low temperatures

We examine a square-lattice nearest-neighbor Ising quantum ferromagnet coupled to $d$-dimensional phonon baths. Using the density-matrix equation, we calculate the transition rates between configurations, which determines the specific dynamic. Applying the calculated stochastic dynamic in Monte Carlo simulations, we measure the lifetimes of the metastable state. As the magnetic field approaches $|H|/J=2$ at low temperatures, the lifetime prefactor diverges because the transition rates between certain configurations approaches zero under these conditions. Near $|H|/J=2$ and zero temperature, the divergent prefactor shows scaling behavior as a function of the field, temperature, and the dimension of the phonon baths. With proper scaling, the simulation data at different temperatures and for different dimensions of the baths collapse well onto two master curves, one for $|H|/J>2$ and one for $|H|/J<2$.Comment: published versio