4,958 research outputs found
Reweighting for Nonequilibrium Markov Processes Using Sequential Importance Sampling Methods
We present a generic reweighting method for nonequilibrium Markov processes.
With nonequilibrium Monte Carlo simulations at a single temperature, one
calculates the time evolution of physical quantities at different temperatures,
which greatly saves the computational time. Using the dynamical finite-size
scaling analysis for the nonequilibrium relaxation, one can study the dynamical
properties of phase transitions together with the equilibrium ones. We
demonstrate the procedure for the Ising model with the Metropolis algorithm,
but the present formalism is general and can be applied to a variety of systems
as well as with different Monte Carlo update schemes.Comment: accepted for publication in Phys. Rev. E (Rapid Communications
The first jamming crossover: geometric and mechanical features
The jamming transition characterizes athermal systems of particles
interacting via finite range repulsive potentials, and occurs on increasing the
density when particles cannot avoid making contacts with those of their first
coordination shell. We have recently shown [M. Pica Ciamarra and P. Sollich,
arXiv:1209.3334] that the same systems are also characterized by a series of
jamming crossovers. These occur at higher volume fractions as particles are
forced to make contact with those of subsequent coordination shells. At finite
temperature, the crossovers give rise to dynamic and thermodynamic density
anomalies, including a diffusivity anomaly and a negative thermal expansion
coefficient. Density anomalies may therefore be related to structural changes
occurring at the jamming crossovers. Here we elucidate these structural
changes, investigating the evolution of the structure and of the mechanical
properties of a jammed system as its volume fraction varies from the jamming
transition to and beyond the first jamming crossover. We show that the first
jamming crossover occurs at a well defined volume fraction, and that it induces
a rearrangement of the force network causing a softening of the system. It also
causes qualitative changes in the normal mode density of states and the spatial
properties of the normal mode vectors.Comment: submitted to J. Chem. Phys. for "Special Topic Issue on the Glass
Transition
Random template banks and relaxed lattice coverings
Template-based searches for gravitational waves are often limited by the
computational cost associated with searching large parameter spaces. The study
of efficient template banks, in the sense of using the smallest number of
templates, is therefore of great practical interest. The "traditional" approach
to template-bank construction requires every point in parameter space to be
covered by at least one template, which rapidly becomes inefficient at higher
dimensions. Here we study an alternative approach, where any point in parameter
space is covered only with a given probability < 1. We find that by giving up
complete coverage in this way, large reductions in the number of templates are
possible, especially at higher dimensions. The prime examples studied here are
"random template banks", in which templates are placed randomly with uniform
probability over the parameter space. In addition to its obvious simplicity,
this method turns out to be surprisingly efficient. We analyze the statistical
properties of such random template banks, and compare their efficiency to
traditional lattice coverings. We further study "relaxed" lattice coverings
(using Zn and An* lattices), which similarly cover any signal location only
with probability < 1. The relaxed An* lattice is found to yield the most
efficient template banks at low dimensions (n < 10), while random template
banks increasingly outperform any other method at higher dimensions.Comment: 13 pages, 10 figures, submitted to PR
Sintering behavior of ultrafine silicon carbide powders obtained by vapor phase reaction
The sintering behavior of ultrafine SiC powder with average particle size of about 0.01-0.06 microns produced by a vapor phase reaction of the Me4Si-H2 system was studied at the temperature range of 1400-2050 deg. It was found that the homogeneous dispersion of C on SiC particles is important to remove the surface oxide layer effectively. B and C and inhibitive effect on SiC grain growth
Solving the Master Equation for Extremely Long Time Scale Calculations
The dynamics of magnetic reversal process plays an important role in the
design of the magnetic recording devices in the long time scale limit. In
addition to long time scale, microscopic effects such as the entropic effect
become important in magnetic nano-scale systems. Many advanced simulation
methods have been developed, but few have the ability to simulate the long time
scale limit and to accurately model the microscopic effects of nano-scale
systems at the same time. We develop a new Monte Carlo method for calculating
the dynamics of magnetic reversal at arbitrary long time. For example, actual
calculations were performed up to 1e50 Monte Carlo steps. This method is based
on microscopic interactions of many constituents and the master equation for
magnetic probability distribution function is solved symbolically.Comment: accepted for publication in Computer Physics and Communication
The Hilbert Action in Regge Calculus
The Hilbert action is derived for a simplicial geometry. I recover the usual
Regge calculus action by way of a decomposition of the simplicial geometry into
4-dimensional cells defined by the simplicial (Delaunay) lattice as well as its
dual (Voronoi) lattice. Within the simplicial geometry, the Riemann scalar
curvature, the proper 4-volume, and hence, the Regge action is shown to be
exact, in the sense that the definition of the action does not require one to
introduce an averaging procedure, or a sequence of continuum metrics which were
common in all previous derivations. It appears that the unity of these two dual
lattice geometries is a salient feature of Regge calculus.Comment: 6 pages, Plain TeX, no figure
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
We estimate polarizabilities of atoms in molecules without electron density,
using a Voronoi tesselation approach instead of conventional density
partitioning schemes. The resulting atomic dispersion coefficients are
calculated, as well as many-body dispersion effects on intermolecular potential
energies. We also estimate contributions from multipole electrostatics and
compare them to dispersion. We assess the performance of the resulting
intermolecular interaction model from dispersion and electrostatics for more
than 1,300 neutral and charged, small organic molecular dimers. Applications to
water clusters, the benzene crystal, the anti-cancer drug
ellipticine---intercalated between two Watson-Crick DNA base pairs, as well as
six macro-molecular host-guest complexes highlight the potential of this method
and help to identify points of future improvement. The mean absolute error made
by the combination of static electrostatics with many-body dispersion reduces
at larger distances, while it plateaus for two-body dispersion, in conflict
with the common assumption that the simple correction will yield proper
dissociative tails. Overall, the method achieves an accuracy well within
conventional molecular force fields while exhibiting a simple parametrization
protocol.Comment: 13 pages, 8 figure
Important role of the spin-orbit interaction in forming the 1/2^+ orbital structure in Be isotopes
The structure of the second 0^+ state of ^{10}Be is investigated using a
microscopic model based on the molecular-orbit (MO) model.
The second 0^+ state, which has dominantly the (1/2^+)^2 configuration, is
shown to have a particularly enlarged structure. The kinetic
energy of the two valence neutrons occupying along the axis is
reduced remarkably due to the strong clustering and, simultaneously,
the spin-orbit interaction unexpectedly plays important role to make the energy
of this state much lower. The mixing of states with different spin structure is
shown to be important in negative-parity states. The experimentally observed
small-level spacing between 1^- and 2^- (~ 300 keV) is found to be an evidence
of this spin-mixing effect. ^{12}{Be} is also investigated using
model, in which four valence neutrons are considered to
occupy the (3/2^-)^2(1/2^+)^2 configuration. The energy surface of ^{12}Be is
shown to exhibit similar characteristics, that the remarkable
clustering and the contribution of the spin-orbit interaction make the binding
of the state with (3/2^-)^2(1/2^+)^2 configuration properly stronger in
comparison with the closed p-shell (3/2^-)^2(1/2^-)^2 configuration.Comment: 14 pages, 4 figure
ON THE LOW-TEMPERATURE ORDERING OF THE 3D ATIFERROMAGNETIC THREE-STATE POTTS MODEL
The antiferromagnetic three-state Potts model on the simple-cubic lattice is
studied using Monte Carlo simulations. The ordering in a medium temperature
range below the critical point is investigated in detail. Two different regimes
have been observed: The so-called broken sublattice-symmetry phase dominates at
sufficiently low temperatures, while the phase just below the critical point is
characterized by an effectively continuous order parameter and by a fully
restored rotational symmetry. However, the later phase is not the
permutationally sublattice symmetric phase recently predicted by the cluster
variation method.Comment: 20 pages with 9 figures in a single postscript file (compressed and
uuencoded by uufiles -gz -9) plus two big figures in postscript file
Anisotropic shock response of columnar nanocrystalline Cu
We perform molecular dynamics simulations to investigate the shock response of idealized hexagonal columnar nanocrystalline Cu, including plasticity, local shear, and spall damage during dynamic compression, release, and tension. Shock loading (one-dimensional strain) is applied along three principal directions of the columnar Cu sample, one longitudinal (along the column axis) and two transverse directions, exhibiting a strong anisotropy in the response to shock loading and release. Grain boundaries (GBs) serve as the nucleation sites for crystal plasticity and voids, due to the GB weakening effect as well as stress and shear concentrations. Stress gradients induce GB sliding which is pronounced for the transverse loading. The flow stress and GB sliding are the lowest but the spall strength is the highest, for longitudinal loading. For the grain size and loading conditions explored, void nucleation occurs at the peak shear deformation sites (GBs, and particularly triple junctions); spall damage is entirely intergranular for the transverse loading, while it may extend into grain interiors for the longitudinal loading. Crystal plasticity assists the void growth at the early stage but the growth is mainly achieved via GB separation at later stages for the transverse loading. Our simulations reveal such deformation mechanisms as GB sliding, stress, and shear concentration, GB-initiated crystal plasticity, and GB separation in nanocrystalline solids under shock wave loading
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