1,274 research outputs found
Local Simulation Algorithms for Coulombic Interactions
We consider dynamically constrained Monte-Carlo dynamics and show that this
leads to the generation of long ranged effective interactions. This allows us
to construct a local algorithm for the simulation of charged systems without
ever having to evaluate pair potentials or solve the Poisson equation. We
discuss a simple implementation of a charged lattice gas as well as more
elaborate off-lattice versions of the algorithm. There are analogies between
our formulation of electrostatics and the bosonic Hubbard model in the phase
approximation. Cluster methods developed for this model further improve the
efficiency of the electrostatics algorithm.Comment: Proceedings Statphys22 10 page
A QM/MM approach for low-symmetry defects in metals
Concurrent multiscale coupling is a powerful tool for obtaining quantum mechanically (QM) accurate material behavior in a small domain while still capturing long range stress fields using a molecular mechanical (MM) description. We outline an improved scheme for QM/MM coupling in metals which permits the QM treatment of a small region chosen from a large, arbitrary MM domain to calculate total system energy and relaxed geometry. In order to test our improved method, we compute solute-vacancy binding in bulk Al as well as the binding of Mg and Pb to a symmetric Σ5 grain boundary. Results are calculated with and without our improvement to the QM/MM scheme and compared to periodic QM results for the same systems. We find that our scheme accurately and efficiently reproduces periodic QM target values in these test systems and therefore can be expected to perform well using more general geometries. © 2016 Published by Elsevier B.V
Evolution of displacements and strains in sheared amorphous solids
The local deformation of two-dimensional Lennard-Jones glasses under imposed
shear strain is studied via computer simulations. Both the mean squared
displacement and mean squared strain rise linearly with the length of the
strain interval over which they are measured. However, the
increase in displacement does not represent single-particle diffusion. There
are long-range spatial correlations in displacement associated with slip lines
with an amplitude of order the particle size. Strong dependence on system size
is also observed. The probability distributions of displacement and strain are
very different. For small the distribution of displacement has
a plateau followed by an exponential tail. The distribution becomes Gaussian as
increases to about .03. The strain distributions consist of
sharp central peaks associated with elastic regions, and long exponential tails
associated with plastic regions. The latter persist to the largest studied.Comment: Submitted to J. Phys. Cond. Mat. special volume for PITP Conference
on Mechanical Behavior of Glassy Materials. 16 Pages, 8 figure
"Wet-to-Dry" Conformational Transition of Polymer Layers Grafted to Nanoparticles in Nanocomposite
The present communication reports the first direct measurement of the
conformation of a polymer corona grafted around silica nano-particles dispersed
inside a nanocomposite, a matrix of the same polymer. This measurement
constitutes an experimental breakthrough based on a refined combination of
chemical synthesis, which permits to match the contribution of the neutron
silica signal inside the composite, and the use of complementary scattering
methods SANS and SAXS to extract the grafted polymer layer form factor from the
inter-particles silica structure factor. The modelization of the signal of the
grafted polymer on nanoparticles inside the matrix and the direct comparison
with the form factor of the same particles in solution show a clear-cut change
of the polymer conformation from bulk to the nanocomposite: a transition from a
stretched and swollen form in solution to a Gaussian conformation in the matrix
followed with a compression of a factor two of the grafted corona. In the
probed range, increasing the interactions between the grafted particles (by
increasing the particle volume fraction) or between the grafted and the free
matrix chains (decreasing the grafted-free chain length ratio) does not
influence the amplitude of the grafted brush compression. This is the first
direct observation of the wet-to-dry conformational transition theoretically
expected to minimize the free energy of swelling of grafted chains in
interaction with free matrix chains, illustrating the competition between the
mixing entropy of grafted and free chains, and the elastic deformation of the
grafted chains. In addition to the experimental validation of the theoretical
prediction, this result constitutes a new insight for the nderstanding of the
general problem of dispersion of nanoparticles inside a polymer matrix for the
design of new nanocomposites materials
VV Pup in a low state: secondary-star irradiation or stellar activity?
Aims. Emission lines in polars show complex profiles with multiple components
that are typically ascribed to the accretion stream, threading region,
accretion spot, and the irradiated secondary-star. In low-state polars the
fractional contribution by the accretion stream, and the accretion spot is
greatly reduced offering an opportunity to study the effect of the
secondary-star irradiation or stellar activity. We observed VV Pup during an
exceptional low-state to study and constrain the properties of the line-forming
regions and to search for evidence of chromospheric activity and/or
irradiation. Methods. We obtained phase-resolved optical spectra at the ESO
VLT+FORS1 with the aim of analyzing the emission line profile and radial
velocity as a function of the orbital period. We also tailored irradiated
secondary-star models to compare the predicted and the observed emission lines
and to establish the nature of the line-forming regions. Results. Our
observations and data analysis, when combined with models of the irradiated
secondary-star, show that, while the weak low ionization metal lines (FeI and
MgI) may be consistent with irradiation processes, the dominant Balmer H
emission lines, as well as NaI and HeI, cannot be reproduced by the irradiated
secondary-star models. We favor the secondary-star chromospheric activity as
the main forming region and cause of the observed H, NaI, and He emission
lines, though a threading region very close to the L1 point cannot be excluded.Comment: 10 pages, 9 figures, in press on A&
Tensile Fracture of Welded Polymer Interfaces: Miscibility, Entanglements and Crazing
Large-scale molecular simulations are performed to investigate tensile
failure of polymer interfaces as a function of welding time . Changes in the
tensile stress, mode of failure and interfacial fracture energy are
correlated to changes in the interfacial entanglements as determined from
Primitive Path Analysis. Bulk polymers fail through craze formation, followed
by craze breakdown through chain scission. At small welded interfaces are
not strong enough to support craze formation and fail at small strains through
chain pullout at the interface. Once chains have formed an average of about one
entanglement across the interface, a stable craze is formed throughout the
sample. The failure stress of the craze rises with welding time and the mode of
craze breakdown changes from chain pullout to chain scission as the interface
approaches bulk strength. The interfacial fracture energy is calculated
by coupling the simulation results to a continuum fracture mechanics model. As
in experiment, increases as before saturating at the average
bulk fracture energy . As in previous simulations of shear strength,
saturation coincides with the recovery of the bulk entanglement density. Before
saturation, is proportional to the areal density of interfacial
entanglements. Immiscibiltiy limits interdiffusion and thus suppresses
entanglements at the interface. Even small degrees of immisciblity reduce
interfacial entanglements enough that failure occurs by chain pullout and
Spatio-temporal distribution of nucleation events during crystal growth
We consider irreversible second-layer nucleation that occurs when two adatoms
on a terrace meet. We solve the problem analytically in one dimension for zero
and infinite step-edge barriers, and numerically for any value of the barriers
in one and two dimensions. For large barriers, the spatial distribution of
nucleation events strongly differs from , where is the
stationary adatom density in the presence of a constant flux. The probability
that nucleation occurs at time after the deposition of the second
adatom, decays for short time as a power law [] in and
logarithmically [] in ; for long time it decays
exponentially. Theories of the nucleation rate based on the assumption
that it is proportional to are shown to overestimate by a
factor proportional to the number of times an adatom diffusing on the terrace
visits an already visited lattice site.Comment: 4 pages, 3 figures; accepted for publication on PR
A study of the static yield stress in a binary Lennard-Jones glass
The stress-strain relations and the yield behavior of model glass (a 80:20
binary Lennard-Jones mixture) is studied by means of MD simulations. First, a
thorough analysis of the static yield stress is presented via simulations under
imposed stress. Furthermore, using steady shear simulations, the effect of
physical aging, shear rate and temperature on the stress-strain relation is
investigated. In particular, we find that the stress at the yield point (the
``peak''-value of the stress-strain curve) exhibits a logarithmic dependence
both on the imposed shear rate and on the ``age'' of the system in qualitative
agreement with experiments on amorphous polymers and on metallic glasses. In
addition to the very observation of the yield stress which is an important
feature seen in experiments on complex systems like pastes, dense colloidal
suspensions and foams, further links between our model and soft glassy
materials are found. An example are hysteresis loops in the system response to
a varying imposed stress. Finally, we measure the static yield stress for our
model and study its dependence on temperature. We find that for temperatures
far below the mode coupling critical temperature of the model (),
\sigmay decreases slowly upon heating followed by a stronger decrease as
\Tc is approached. We discuss the reliability of results on the static yield
stress and give a criterion for its validity in terms of the time scales
relevant to the problem.Comment: 14 pages, 18 figure
Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods
We use machine-learning methods on local structure to identify flow defects—or particles susceptible to rearrangement—in jammed and glassy systems. We apply this method successfully to two very different systems: a two-dimensional experimental realization of a granular pillar under compression and a Lennard-Jones glass in both two and three dimensions above and below its glass transition temperature. We also identify characteristics of flow defects that differentiate them from the rest of the sample. Our results show it is possible to discern subtle structural features responsible for heterogeneous dynamics observed across a broad range of disordered materials
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