5,649 research outputs found
Depletion induced isotropic-isotropic phase separation in suspensions of rod-like colloids
When non-adsorbing polymers are added to an isotropic suspension of rod-like
colloids, the colloids effectively attract each other via depletion forces. We
performed Monte Carlo simulations to study the phase diagram of such
rod-polymer mixture. The colloidal rods were modelled as hard spherocylinders;
the polymers were described as spheres of the same diameter as the rods. The
polymers may overlap with no energy cost, while overlap of polymers and rods is
forbidden.
Large amounts of depletant cause phase separation of the mixture. We
estimated the phase boundaries of isotropic-isotropic coexistence both, in the
bulk and in confinement. To determine the phase boundaries we applied the grand
canonical ensemble using successive umbrella sampling [J. Chem. Phys. 120,
10925 (2004)], and we performed a finite-size scaling analysis to estimate the
location of the critical point. The results are compared with predictions of
the free volume theory developed by Lekkerkerker and Stroobants [Nuovo Cimento
D 16, 949 (1994)]. We also give estimates for the interfacial tension between
the coexisting isotropic phases and analyse its power-law behaviour on approach
of the critical point
Track Based Alignment of Composite Detector Structures
An iterative algorithm for track based alignment is presented. The algorithm can be applied to rigid composite detector structures or to individual modules. The iterative process involves track reconstruction and alignment, in which the chi-2 function of the hit residuals of each alignable object is minimized. Six alignment parameters per structure or per module, three for location and three for orientation, can be computed. The method is computationally light and easily parallelizable. The performance of the method is demonstrated with simulated tracks in the CMS pixel detector and tracks reconstructed from experimental data recorded with a test beam setup
Test of the semischematic model for a liquid of linear molecules
We apply to a liquid of linear molecules the semischematic mode-coupling
model, previously introduced to describe the center of mass (COM) slow dynamics
of a network-forming molecular liquid. We compare the theoretical predictions
and numerical results from a molecular dynamics simulation, both for the time
and the wave-vector dependence of the COM density-density correlation function.
We discuss the relationship between the presented analysis and the results from
an approximate solution of the equations from molecular mode-coupling theory
[R. Schilling and T. Scheidsteger, Phys. Rev. E 56 2932 (1997)].Comment: Revtex, 10 pages, 4 figure
Hard sphere fluids in annular wedges: density distributions and depletion potentials
We analyze the density distribution and the adsorption of solvent hard
spheres in an annular slit formed by two large solute spheres or a large solute
and a wall at close distances by means of fundamental measure density
functional theory, anisotropic integral equations and simulations. We find that
the main features of the density distribution in the slit are described by an
effective, two--dimensional system of disks in the vicinity of a central
obstacle. For large solute--solvent size ratios, the resulting depletion force
has a straightforward geometrical interpretation which gives a precise
"colloidal" limit for the depletion interaction. For intermediate size ratios
5...10 and high solvent packing fractions larger than 0.4, the explicit density
functional results show a deep attractive well for the depletion potential at
solute contact, possibly indicating demixing in a binary mixture at low solute
and high solvent packing fraction.Comment: 39 page
Molecular mode-coupling theory for supercooled liquids: Application to water
We present mode-coupling equations for the description of the slow dynamics
observed in supercooled molecular liquids close to the glass transition. The
mode-coupling theory (MCT) originally formulated to study the slow relaxation
in simple atomic liquids, and then extended to the analysis of liquids composed
by linear molecules, is here generalized to systems of arbitrarily shaped,
rigid molecules. We compare the predictions of the theory for the -vector
dependence of the molecular nonergodicity parameters, calculated by solving
numerically the molecular MCT equations in two different approximation schemes,
with ``exact'' results calculated from a molecular dynamics simulation of
supercooled water. The agreement between theory and simulation data supports
the view that MCT succeeds in describing the dynamics of supercooled molecular
liquids, even for network forming ones.Comment: 22 pages 4 figures Late
Osmotic compression of droplets of hard rods: A computer simulation study
By means of computer simulations we study how droplets of hard, rod-like
particles optimize their shape and internal structure under the influence of
the osmotic compression caused by the presence of spherical particles that act
as depletion agents. At sufficiently high osmotic pressures the rods that make
up the drops spontaneously align to turn them into uniaxial nematic liquid
crystalline droplets. The nematic droplets or "tactoids" that are formed this
way are not spherical but elongated, resulting from the competition between the
anisotropic surface tension and the elastic deformation of the director field.
In agreement with recent theoretical predictions we find that sufficiently
small tactoids have a uniform director field, whilst large ones are
characterized by a bipolar director field. From the shape and director-field
transformation of the droplets we are able to estimate the surface anchoring
strength and an average of the elastic constants of the hard-rod nematic
Free energies, vacancy concentrations and density distribution anisotropies in hard--sphere crystals: A combined density functional and simulation study
We perform a comparative study of the free energies and the density
distributions in hard sphere crystals using Monte Carlo simulations and density
functional theory (employing Fundamental Measure functionals). Using a recently
introduced technique (Schilling and Schmid, J. Chem. Phys 131, 231102 (2009))
we obtain crystal free energies to a high precision. The free energies from
Fundamental Measure theory are in good agreement with the simulation results
and demonstrate the applicability of these functionals to the treatment of
other problems involving crystallization. The agreement between FMT and
simulations on the level of the free energies is also reflected in the density
distributions around single lattice sites. Overall, the peak widths and
anisotropy signs for different lattice directions agree, however, it is found
that Fundamental Measure theory gives slightly narrower peaks with more
anisotropy than seen in the simulations. Among the three types of Fundamental
Measure functionals studied, only the White Bear II functional (Hansen-Goos and
Roth, J. Phys.: Condens. Matter 18, 8413 (2006)) exhibits sensible results for
the equilibrium vacancy concentration and a physical behavior of the chemical
potential in crystals constrained by a fixed vacancy concentration.Comment: 17 pages, submitted to Phys. Rev.
Test of mode coupling theory for a supercooled liquid of diatomic molecules. II. q-dependent orientational correlators
Using molecular dynamics computer simulations we study the dynamics of a
molecular liquid by means of a general class of time-dependent correlators
S_{ll'}^m(q,t) which explicitly involve translational (TDOF) and orientational
degrees of freedom (ODOF). The system is composed of rigid, linear molecules
with Lennard- Jones interactions. The q-dependence of the static correlators
S_{ll'}^m(q) strongly depend on l, l' and m. The time dependent correlators are
calculated for l=l'. A thorough test of the predictions of mode coupling theory
(MCT) is performed for S_{ll}^m(q,t) and its self part S_{ll}^{(s)m}(q,t), for
l=1,..,6. We find a clear signature for the existence of a single temperature
T_c, at which the dynamics changes significantly. The first scaling law of MCT,
which involves the critical correlator G(t), holds for l>=2, but no critical
law is observed. Since this is true for the same exponent parameter lambda as
obtained for the TDOF, we obtain a consistent description of both, the TDOF and
ODOF, with the exception of l=1. This different behavior for l \ne 1 and l=1
can also be seen from the corresponding susceptibilities
(chi'')_{ll}^m(q,omega) which exhibit a minimum at about the same frequency
omega_{min} for all q and all l \ne 1, in contrast to (chi'')_{11}^m(q,omega)
for which omega'_{min} approx 10 omega_{min} . The asymptotic regime, for which
the first scaling law holds, shrinks with increasing l. The second scaling law
of MCT (time-temperature superposition principle) is reasonably fulfilled for l
\ne 1 but not for l=1. Furthermore we show that the q- and (l,m)-dependence of
the self part approximately factorizes, i.e. S_{ll}^{(s)m}(q,t) \cong
C_l^{(s)}(t) F_s(q,t) for all m.Comment: 11 pages of RevTex, 16 figure
Reality conditions for Ashtekar variables as Dirac constraints
We show that the reality conditions to be imposed on Ashtekar variables to
recover real gravity can be implemented as second class constraints a la Dirac.
Thus, counting gravitational degrees of freedom follows accordingly. Some
constraints of the real theory turn out to be non-polynomial, regardless of the
form, polynomial or non-polynomial, taken for the reality conditions. We
comment upon the compatibility of our approach with the recently proposed Wick
transform point of view, as well as on some alternatives for dealing with such
second class constraints.Comment: 16 pages, plain LaTeX, submitted to Class. Quant. Grav. E-mail:
[email protected]
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