202 research outputs found
Coarse-graining schemes and a posteriori error estimates for stochastic lattice systems
The primary objective of this work is to develop coarse-graining schemes for
stochastic many-body microscopic models and quantify their effectiveness in
terms of a priori and a posteriori error analysis. In this paper we focus on
stochastic lattice systems of interacting particles at equilibrium. %such as
Ising-type models. The proposed algorithms are derived from an initial
coarse-grained approximation that is directly computable by Monte Carlo
simulations, and the corresponding numerical error is calculated using the
specific relative entropy between the exact and approximate coarse-grained
equilibrium measures. Subsequently we carry out a cluster expansion around this
first-and often inadequate-approximation and obtain more accurate
coarse-graining schemes. The cluster expansions yield also sharp a posteriori
error estimates for the coarse-grained approximations that can be used for the
construction of adaptive coarse-graining methods. We present a number of
numerical examples that demonstrate that the coarse-graining schemes developed
here allow for accurate predictions of critical behavior and hysteresis in
systems with intermediate and long-range interactions. We also present examples
where they substantially improve predictions of earlier coarse-graining schemes
for short-range interactions.Comment: 37 pages, 8 figure
Ab-initio calculation of all-optical time-resolved calorimetry of nanosized systems: Evidence of nanosecond-decoupling of electron and phonon temperatures
The thermal dynamics induced by ultrashort laser pulses in nanoscale systems,
i.e. all-optical time-resolved nanocalorimetry is theoretically investigated
from 300 to 1.5 K. We report ab-initio calculations describing the temperature
dependence of the electron-phonon interactions for Cu nanodisks supported on
Si. The electrons and phonons temperatures are found to decouple on the ns time
scale at 10 K, which is two orders of magnitude in excess with respect to that
found for standard low-temperature transport experiments. By accounting for the
physics behind our results we suggest an alternative route for overhauling the
present knowledge of the electron-phonon decoupling mechanism in nanoscale
systems by replacing the mK temperature requirements of conventional
experiments with experiments in the time-domain.Comment: 5 pages, 3 figures. Accepted on Physical Review B
A hierarchical view on material formation during pulsed-laser synthesis of nanoparticles in liquid
Pulsed-laser assisted nanoparticle synthesis in liquids (PLAL) is a versatile tool for nanoparticle synthesis. However, fundamental aspects of structure formation during PLAL are presently poorly understood. We analyse the spatio-temporal kinetics during PLAL by means of fast X-ray radiography (XR) and scanning small-angle X-ray scattering (SAXS), which permits us to probe the process on length scales from nanometers to millimeters with microsecond temporal resolution. We find that the global structural evolution, such as the dynamics of the vapor bubble can be correlated to the locus and evolution of silver nanoparticles. The bubble plays an important role in particle formation, as it confines the primary particles and redeposits them to the substrate. Agglomeration takes place for the confined particles in the second bubble. Additionally, upon the collapse of the second bubble a jet of confined material is ejected perpendicularly to the surface. We hypothesize that these kinetics influence the final particle size distribution and determine the quality of the resulting colloids, such as polydispersity and modality through the interplay between particle cloud compression and particle release into the liquid
Singular and regular solutions of a non-linear parabolic system
We study a dissipative nonlinear equation modelling certain features of the
Navier-Stokes equations. We prove that the evolution of radially symmetric
compactly supported initial data does not lead to singularities in dimensions
. For dimensions we present strong numerical evidence supporting
existence of blow-up solutions. Moreover, using the same techniques we
numerically confirm a conjecture of Lepin regarding existence of self-similar
singular solutions to a semi-linear heat equation.Comment: 16 page
Microscopic View on Short-Range Wetting at the Free Surface of the Binary Metallic Liquid Gallium-Bismuth: An X-ray Reflectivity and Square Gradient Theory Study
We present an x-ray reflectivity study of wetting at the free surface of the
binary liquid metal gallium-bismuth (Ga-Bi) in the region where the bulk phase
separates into Bi-rich and Ga-rich liquid phases. The measurements reveal the
evolution of the microscopic structure of wetting films of the Bi-rich,
low-surface-tension phase along different paths in the bulk phase diagram. A
balance between the surface potential preferring the Bi-rich phase and the
gravitational potential which favors the Ga-rich phase at the surface pins the
interface of the two demixed liquid metallic phases close to the free surface.
This enables us to resolve it on an Angstrom level and to apply a mean-field,
square gradient model extended by thermally activated capillary waves as
dominant thermal fluctuations. The sole free parameter of the gradient model,
i.e. the so-called influence parameter, , is determined from our
measurements. Relying on a calculation of the liquid/liquid interfacial tension
that makes it possible to distinguish between intrinsic and capillary wave
contributions to the interfacial structure we estimate that fluctuations affect
the observed short-range, complete wetting phenomena only marginally. A
critical wetting transition that should be sensitive to thermal fluctuations
seems to be absent in this binary metallic alloy.Comment: RevTex4, twocolumn, 15 pages, 10 figure
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