48 research outputs found
Structural Relaxation and Frequency Dependent Specific Heat in a Supercooled Liquid
We have studied the relation between the structural relaxation and the
frequency dependent thermal response or the specific heat, , in a
supercooled liquid.
The Mode Coupling Theory (MCT) results are used to obtain
corresponding to different wavevectors. Due to the two-step
relaxation process present in the MCT, an extra peak, in addition to the low
frequency peak, is predicted in specific heat at high frequency.Comment: 14 pages, 13 Figure
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 -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 at low temperatures, the lifetime prefactor diverges
because the transition rates between certain configurations approaches zero
under these conditions. Near 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 and one for .Comment: published versio
Glass Transition of Hard Sphere Systems: Molecular Dynamics and Density Functional Theory
The glass transition of a hard sphere system is investigated within the
framework of the density functional theory (DFT). Molecular dynamics (MD)
simulations are performed to study dynamical behavior of the system on the one
hand and to provide the data to produce the density field for the DFT on the
other hand. Energy landscape analysis based on the DFT shows that there appears
a metastable (local) free energy minimum representing an amorphous state as the
density is increased. This state turns out to become stable, compared with the
uniform liquid, at some density, around which we also observe sharp slowing
down of the relaxation in MD simulations.Comment: 5 pages, 5 figure
Generation of defects and disorder from deeply quenching a liquid to form a solid
We show how deeply quenching a liquid to temperatures where it is linearly
unstable and the crystal is the equilibrium phase often produces crystalline
structures with defects and disorder. As the solid phase advances into the
liquid phase, the modulations in the density distribution created behind the
advancing solidification front do not necessarily have a wavelength that is the
same as the equilibrium crystal lattice spacing. This is because in a deep
enough quench the front propagation is governed by linear processes, but the
crystal lattice spacing is determined by nonlinear terms. The wavelength
mismatch can result in significant disorder behind the front that may or may
not persist in the latter stage dynamics. We support these observations by
presenting results from dynamical density functional theory calculations for
simple one- and two-component two-dimensional systems of soft core particles.Comment: 25 pages, 11 figure
Hard-Sphere Fluids in Contact with Curved Substrates
The properties of a hard-sphere fluid in contact with hard spherical and
cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is
applied to determine the density profile and surface tension for wide
ranges of radii of the curved walls and densities of the hard-sphere fluid.
Particular attention is paid to investigate the curvature dependence and the
possible existence of a contribution to that is proportional to the
logarithm of the radius of curvature. Moreover, by treating the curved wall as
a second component at infinite dilution we provide an analytical expression for
the surface tension of a hard-sphere fluid close to arbitrary hard convex
walls. The agreement between the analytical expression and DFT is good. Our
results show no signs for the existence of a logarithmic term in the curvature
dependence of .Comment: 15 pages, 6 figure
Uncovering the heterogeneity and temporal complexity of neurodegenerative diseases with Subtype and Stage Inference
The heterogeneity of neurodegenerative diseases is a key confound to disease understanding and treatment development, as study cohorts typically include multiple phenotypes on distinct disease trajectories. Here we introduce a machine-learning technique\u2014Subtype and Stage Inference (SuStaIn)\u2014able to uncover data-driven disease phenotypes with distinct temporal progression patterns, from widely available cross-sectional patient studies. Results from imaging studies in two neurodegenerative diseases reveal subgroups and their distinct trajectories of regional neurodegeneration. In genetic frontotemporal dementia, SuStaIn identifies genotypes from imaging alone, validating its ability to identify subtypes; further the technique reveals within-genotype heterogeneity. In Alzheimer\u2019s disease, SuStaIn uncovers three subtypes, uniquely characterising their temporal complexity. SuStaIn provides fine-grained patient stratification, which substantially enhances the ability to predict conversion between diagnostic categories over standard models that ignore subtype (p = 7.18
7 10 124 ) or temporal stage (p = 3.96
7 10 125 ). SuStaIn offers new promise for enabling disease subtype discovery and precision medicine
Coil-globule transition in gas-liquid nucleation of polar fluids
We report computer simulations of homogeneous gas-liquid nucleation in a model for strongly polar fluids. We find that, in the early stages of the nucleation process, chainlike clusters are formed. Beyond a certain size, these collapse to form compact spherical clusters. However, the interface of the collapsed nuclei differs markedly from the planar interface. Classical nucleation theory underestimates both the size of the critical nucleus and the height of the nucleation barrier