1,753 research outputs found
Quenching of lamellar ordering in an n-alkane embedded in nanopores
We present an X-ray diffraction study of the normale alkane nonadecane
C_{19}H_{40} embedded in nanoporous Vycor glass. The confined molecular crystal
accomplishes a close-packed structure by alignment of the rod-like molecules
parallel to the pore axis while sacrificing one basic principle known from the
bulk state, i.e. the lamellar ordering of the molecules. Despite this disorder,
the phase transitions observed in the confined solid mimic the phase behavior
of the 3D unconfined crystal, though enriched by the appearance of a true
rotator phase known only from longer alkane chains.Comment: 7 pages, 3 figure
Percolation, depinning, and avalanches in capillary condensation of gases in disordered porous solids
We propose a comprehensive theoretical description of hysteresis in capillary
condensation of gases in mesoporous disordered materials. Applying mean-field
density functional theory to a coarse-grained lattice-gas model, we show that
the morphology of the hysteresis loops is influenced by out-of-equilibrium
transitions that are different on filling and on draining. In particular,
desorption may be associated to a depinning process and be percolation-like
without explicit pore-blocking effects.Comment: 4 pages, 5 figure
Liquid-liquid coexistence in the phase diagram of a fluid confined in fractal porous materials
Multicanonical ensemble sampling simulations have been performed to calculate
the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix
generated through diffusion limited cluster aggregation. The study of the
system at increasing size and constant porosity shows that the results are
independent from the matrix realization but not from the size effects. A
gas-liquid transition shifted with respect to bulk is found. On growing the
size of the system on the high density side of the gas-liquid coexistence curve
it appears a second coexistence region between two liquid phases. These two
phases are characterized by a different behaviour of the local density inside
the interconnected porous structure at the same temperature and chemical
potential.Comment: 5 pages, 4 figures. To be published in Europhys. Letter
Soft disks in a narrow channel
The pressure components of "soft" disks in a two dimensional narrow channel
are analyzed in the dilute gas regime using the Mayer cluster expansion and
molecular dynamics. Channels with either periodic or reflecting boundaries are
considered. It is found that when the two-body potential, u(r), is singular at
some distance r_0, the dependence of the pressure components on the channel
width exhibits a singularity at one or more channel widths which are simply
related to r_0. In channels with periodic boundary conditions and for
potentials which are discontinuous at r_0, the transverse and longitudinal
pressure components exhibit a 1/2 and 3/2 singularity, respectively. Continuous
potentials with a power law singularity result in weaker singularities of the
pressure components. In channels with reflecting boundary conditions the
singularities are found to be weaker than those corresponding to periodic
boundaries
Structural properties of hard disks in a narrow tube
Positional ordering of a two-dimensional fluid of hard disks is examined in
such narrow tubes where only the nearest-neighbor interactions take place.
Using the exact transfer-matrix method the transverse and longitudinal pressure
components and the correlation function are determined numerically. Fluid-solid
phase transition does not occur even in the widest tube, where the method just
loses its exactness, but the appearance of the dramatic change in the equation
of state and the longitudinal correlation function shows that the system
undergoes a structural change from a fluid to a solid-like order. The pressure
components show that the collisions are dominantly longitudinal at low
densities, while they are transverse in the vicinity of close packing density.
The transverse correlation function shows that the size of solid-like domains
grows exponentially with increasing pressure and the correlation length
diverges at close packing. It is managed to find an analytically solvable model
by expanding the contact distance up to first order. The approximate model,
which corresponds to the system of hard parallel rhombuses, behaves very
similarly to the system of hard disks.Comment: Acceped in Journal of Statistical Mechanics: Theory and Experimen
Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid
When a phase-separated binary () mixture is exposed to a wall, that
preferentially attracts one of the components, interfaces between A-rich and
B-rich domains in general meet the wall making a contact angle .
Young's equation describes this angle in terms of a balance between the
interfacial tension and the surface tensions ,
between, respectively, the - and -rich phases and the wall,
. By Monte Carlo simulations
of bridges, formed by one of the components in a binary Lennard-Jones liquid,
connecting the two walls of a nanoscopic slit pore, is estimated from
the inclination of the interfaces, as a function of the wall-fluid interaction
strength. The information on the surface tensions ,
are obtained independently from a new thermodynamic integration method, while
is found from the finite-size scaling analysis of the
concentration distribution function. We show that Young's equation describes
the contact angles of the actual nanoscale interfaces for this model rather
accurately and location of the (first order) wetting transition is estimated.Comment: 6 pages, 6 figure
Evidence for a disorder driven phase transition in the condensation of 4He in aerogels
We report on thermodynamic and optical measurements of the condensation
process of He in three silica aerogels of different microstructures. For
the two base-catalysed aerogels, the temperature dependence of the shape of
adsorption isotherms and of the morphology of the condensation process show
evidence of a disorder driven transition, in agreement with recent theoretical
predictions. This transition is not observed for a neutral-catalysed aerogel,
which we interpret as due to a larger disorder in this case.Comment: 11 page
Lattice-gas Monte Carlo study of adsorption in pores
A lattice gas model of adsorption inside cylindrical pores is evaluated with
Monte Carlo simulations. The model incorporates two kinds of site: (a line of)
``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The
adsorption isotherms are calculated in either the grand canonical or canonical
ensembles. At low temperature, there occur quasi-transitions that would be
genuine thermodynamic transitions in mean-field theory. Comparison between the
exact and mean-field theory results for the heat capacity and adsorption
isotherms are provided
Fast Ensemble Smoothing
Smoothing is essential to many oceanographic, meteorological and hydrological
applications. The interval smoothing problem updates all desired states within
a time interval using all available observations. The fixed-lag smoothing
problem updates only a fixed number of states prior to the observation at
current time. The fixed-lag smoothing problem is, in general, thought to be
computationally faster than a fixed-interval smoother, and can be an
appropriate approximation for long interval-smoothing problems. In this paper,
we use an ensemble-based approach to fixed-interval and fixed-lag smoothing,
and synthesize two algorithms. The first algorithm produces a linear time
solution to the interval smoothing problem with a fixed factor, and the second
one produces a fixed-lag solution that is independent of the lag length.
Identical-twin experiments conducted with the Lorenz-95 model show that for lag
lengths approximately equal to the error doubling time, or for long intervals
the proposed methods can provide significant computational savings. These
results suggest that ensemble methods yield both fixed-interval and fixed-lag
smoothing solutions that cost little additional effort over filtering and model
propagation, in the sense that in practical ensemble application the additional
increment is a small fraction of either filtering or model propagation costs.
We also show that fixed-interval smoothing can perform as fast as fixed-lag
smoothing and may be advantageous when memory is not an issue
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