1,056 research outputs found

### Adsorption of Self-Assembled Rigid Rods on Two-Dimensional Lattices

Monte Carlo (MC) simulations have been carried out to study the adsorption on
square and triangular lattices of particles with two bonding sites that, by
decreasing temperature or increasing density, polymerize reversibly into chains
with a discrete number of allowed directions and, at the same time, undergo a
continuous isotropic-nematic (IN) transition. The process has been monitored by
following the behavior of the adsorption isotherms for different values of
lateral interaction energy/temperature. The numerical data were compared with
mean-field analytical predictions and exact functions for noninteracting and 1D
systems. The obtained results revealed the existence of three adsorption
regimes in temperature. (1) At high temperatures, above the critical one
characterizing the IN transition at full coverage Tc(\theta=1), the particles
are distributed at random on the surface and the adlayer behaves as a
noninteracting 2D system. (2) At very low temperatures, the asymmetric monomers
adsorb forming chains over almost the entire range of coverage, and the
adsorption process behaves as a 1D problem. (3) In the intermediate regime, the
system exhibits a mixed regime and the filling of the lattice proceeds
according to two different processes. In the first stage, the monomers adsorb
isotropically on the lattice until the IN transition occurs in the system and,
from this point, particles adsorb forming chains so that the adlayer behaves as
a 1D fluid. The two adsorption processes are present in the adsorption
isotherms, and a marked singularity can be observed that separates both
regimes. Thus, the adsorption isotherms appear as sensitive quantities with
respect to the IN phase transition, allowing us (i) to reproduce the phase
diagram of the system for square lattices and (ii) to obtain an accurate
determination of the phase diagram for triangular lattices.Comment: Langmuir, 201

### Adsorption preference reversal phenomenon from multisite-occupancy theory fortwo-dimensional lattices

The statistical thermodynamics of polyatomic species mixtures adsorbed on
two-dimensional substrates was developed on a generalization in the spirit of
the lattice-gas model and the classical Guggenheim-DiMarzio approximation. In
this scheme, the coverage and temperature dependence of the Helmholtz free
energy and chemical potential are given. The formalism leads to the exact
statistical thermodynamics of binary mixtures adsorbed in one dimension,
provides a close approximation for two-dimensional systems accounting multisite
occupancy and allows to discuss the dimensionality and lattice structure
effects on the known phenomenon of adsorption preference reversal.Comment: 13 pages, 4 figure

### The effect of the lateral interactions on the critical behavior of long straight rigid rods on two-dimensional lattices

Using Monte Carlo simulations and finite-size scaling analysis, the critical
behavior of attractive rigid rods of length k (k-mers) on square lattices at
intermediate density has been studied. A nematic phase, characterized by a big
domain of parallel k-mers, was found. This ordered phase is separated from the
isotropic state by a continuous transition occurring at a intermediate density
\theta_c, which increases linearly with the magnitude of the lateral
interactions.Comment: 7 pages, 6 figure

### Entropy-driven phase transition in a system of long rods on a square lattice

The isotropic-nematic (I-N) phase transition in a system of long straight
rigid rods of length k on square lattices is studied by combining Monte Carlo
simulations and theoretical analysis. The process is analyzed by comparing the
configurational entropy of the system with the corresponding to a fully aligned
system, whose calculation reduces to the 1D case. The results obtained (1)
allow to estimate the minimum value of k which leads to the formation of a
nematic phase and provide an interesting interpretation of this critical value;
(2) provide numerical evidence on the existence of a second phase transition
(from a nematic to a non-nematic state) occurring at density close to 1 and (3)
allow to test the predictions of the main theoretical models developed to treat
the polymers adsorption problem.Comment: 14 pages, 6 figures. Accepted for publication in JSTA

### Critical behavior of self-assembled rigid rods on triangular and honeycomb lattices

Using Monte Carlo simulations and finite-size scaling analysis, the critical
behavior of self-assembled rigid rods on triangular and honeycomb lattices at
intermediate density has been studied. The system is composed of monomers with
two attractive (sticky) poles that, by decreasing temperature or increasing
density, polymerize reversibly into chains with three allowed directions and,
at the same time, undergo a continuous isotropic-nematic (IN) transition. The
determination of the critical exponents, along with the behavior of Binder
cumulants, indicate that the IN transition belongs to the q=1 Potts
universality class.Comment: 6 pages, 5 figure

### Critical behavior of long straight rigid rods on two-dimensional lattices: Theory and Monte Carlo simulations

The critical behavior of long straight rigid rods of length $k$ ($k$-mers) on
square and triangular lattices at intermediate density has been studied. A
nematic phase, characterized by a big domain of parallel $k$-mers, was found.
This ordered phase is separated from the isotropic state by a continuous
transition occurring at a intermediate density $\theta_c$. Two analytical
techniques were combined with Monte Carlo simulations to predict the dependence
of $\theta_c$ on $k$, being $\theta_c(k) \propto k^{-1}$. The first involves
simple geometrical arguments, while the second is based on entropy
considerations. Our analysis allowed us also to determine the minimum value of
$k$ ($k_{min}=7$), which allows the formation of a nematic phase on a
triangular lattice.Comment: 23 pages, 5 figures, to appear in The Journal of Chemical Physic

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