35 research outputs found
Lattice-switch Monte Carlo
We present a Monte Carlo method for the direct evaluation of the difference
between the free energies of two crystal structures. The method is built on a
lattice-switch transformation that maps a configuration of one structure onto a
candidate configuration of the other by `switching' one set of lattice vectors
for the other, while keeping the displacements with respect to the lattice
sites constant. The sampling of the displacement configurations is biased,
multicanonically, to favor paths leading to `gateway' arrangements for which
the Monte Carlo switch to the candidate configuration will be accepted. The
configurations of both structures can then be efficiently sampled in a single
process, and the difference between their free energies evaluated from their
measured probabilities. We explore and exploit the method in the context of
extensive studies of systems of hard spheres. We show that the efficiency of
the method is controlled by the extent to which the switch conserves correlated
microstructure. We also show how, microscopically, the procedure works: the
system finds gateway arrangements which fulfill the sampling bias
intelligently. We establish, with high precision, the differences between the
free energies of the two close packed structures (fcc and hcp) in both the
constant density and the constant pressure ensembles.Comment: 34 pages, 9 figures, RevTeX. To appear in Phys. Rev.
Velocity Statistics in the Two-Dimensional Granular Turbulence
We studied the macroscopic statistical properties on the freely evolving
quasi-elastic hard disk (granular) system by performing a large-scale (up to a
few million particles) event-driven molecular dynamics systematically and found
that remarkably analogous to an enstrophy cascade process in the decaying
two-dimensional fluid turbulence. There are four typical stages in the freely
evolving inelastic hard disk system, which are homogeneous, shearing (vortex),
clustering and final state. In the shearing stage, the self-organized
macroscopic coherent vortices become dominant. In the clustering stage, the
energy spectra are close to the expectation of Kraichnan-Batchelor theory and
the squared two-particle separation strictly obeys Richardson law.Comment: 4 pages, 4 figures, to be published in PR
Comment on "Theory and computer simulation for the equation of state of additive hard-disk fluid mixtures"
A flaw in the comparison between two different theoretical equations of state
for a binary mixture of additive hard disks and Monte Carlo results, as
recently reported in C. Barrio and J. R. Solana, Phys. Rev. E 63, 011201
(2001), is pointed out. It is found that both proposals, which require the
equation of state of the single component system as input, lead to comparable
accuracy but the one advocated by us [A. Santos, S. B. Yuste, and M. L\'{o}pez
de Haro, Mol. Phys. 96, 1 (1999)] is simpler and complies with the exact limit
in which the small disks are point particles.Comment: 4 pages, including 1 figur
Random close packing of granular matter
We propose an interpretation of the random close packing of granular
materials as a phase transition, and discuss the possibility of experimental
verification.Comment: 6 page
Thixotropy in macroscopic suspensions of spheres
An experimental study of the viscosity of a macroscopic suspension, i.e. a
suspension for which Brownian motion can be neglected, under steady shear is
presented. The suspension is prepared with a high packing fraction and is
density-matched in a Newtonian carrier fluid. The viscosity of the suspension
depends on the shear rate and the time of shearing. It is shown for the first
time that a macroscopic suspension shows thixotropic viscosity, i.e.
shear-thinning with a long relaxation time as a unique function of shear. The
relaxation times show a systematic decrease with increasing shear rate. These
relaxation times are larger when decreasing the shear rates, compared to those
observed after increasing the shear. The time scales involved are about 10000
times larger than the viscous time scale and about 1000 times smaller than the
thermodynamic time scale. The structure of the suspension at the outer cylinder
of a viscometer is monitored with a camera, showing the formation of a
hexagonal structure. The temporal decrease of the viscosity under shear
coincides with the formation of this hexagonal pattern
Model for Glass Transition in a Binary fluid from a Mode Coupling approach
We consider the Mode Coupling Theory (MCT) of Glass transition for a Binary
fluid. The Equations of Nonlinear Fluctuating Hydrodynamics are obtained with a
proper choice of the slow variables corresponding to the conservation laws. The
resulting model equations are solved in the long time limit to locate the
dynamic transition. The transition point from our model is considerably higher
than predicted in existing MCT models for binary systems. This is in agreement
with what is seen in Computer Simulation of binary fluids. fluids.Comment: 9 Pages, 3 Figure
First normal stress difference and crystallization in a dense sheared granular fluid
The first normal stress difference () and the microstructure
in a dense sheared granular fluid of smooth inelastic hard-disks are probed
using event-driven simulations. While the anisotropy in the second moment of
fluctuation velocity, which is a Burnett-order effect, is known to be the
progenitor of normal stress differences in {\it dilute} granular fluids, we
show here that the collisional anisotropies are responsible for the normal
stress behaviour in the {\it dense} limit. As in the elastic hard-sphere
fluids, remains {\it positive} (if the stress is defined in
the {\it compressive} sense) for dilute and moderately dense flows, but becomes
{\it negative} above a critical density, depending on the restitution
coefficient. This sign-reversal of occurs due to the {\it
microstructural} reorganization of the particles, which can be correlated with
a preferred value of the {\it average} collision angle in the direction opposing the shear. We also report on the shear-induced
{\it crystal}-formation, signalling the onset of fluid-solid coexistence in
dense granular fluids. Different approaches to take into account the normal
stress differences are discussed in the framework of the relaxation-type
rheological models.Comment: 21 pages, 13 figure
Characterization factors to assess land use impacts on pollinator abundance in life cycle assessment
While wild pollinators play a key role in global food production, their assessment is currently missing from the most commonly used environmental impact assessment method, Life Cycle Assessment (LCA). This is mainly due to constraints in data availability and compatibility with LCA inventories. To target this gap, relative pollinator abundance estimates were obtained with the use of a Delphi assessment, during which 25 experts, covering 16 nationalities and 45 countries of expertise, provided scores for low, typical, and high expected abundance associated with 24 land use categories. Based on these estimates, this study presents a set of globally generic characterization factors (CFs) that allows translating land use into relative impacts to wild pollinator abundance. The associated uncertainty of the CFs is presented along with an illustrative case to demonstrate the applicability in LCA studies. The CFs based on estimates that reached consensus during the Delphi assessment are recommended as readily applicable and allow key differences among land use types to be distinguished. The resulting CFs are proposed as the first step for incorporating pollinator impacts in LCA studies, exemplifying the use of expert elicitation methods as a useful tool to fill data gaps that constrain the characterization of key environmental impacts.Industrial EcologyEnvironmental Biolog
Corresponding states theory for the freezing of ionic liquids
10.1021/ie101653nIndustrial and Engineering Chemistry Research501234-238IECR