arXiv subjects

A. J. Ramirez-Pastor

Publications and source records attributed to A. J. Ramirez-Pastor.

At least 19 recordsLinked to original sources

arXiv2020

Standard and inverse site percolation of straight rigid rods on triangular lattices: Isotropic and nematic deposition/removal

Numerical simulations and finite-size scaling analysis have been carried out to study standard and inverse percolation of straight rigid rods on triangular lattices. In the case of standard (inverse) percolation, the lattice is initially empty(occupied) and linear $k$-mers ($k$ linear consecutive sites) are randomly and sequentially deposited on(removed from) the lattice, considering an isotropic and nematic scheme. The study is conducted by following the behavior of four critical concentrations with the size $k$, determined for a wide range of $k$ : $(i)$[$(ii)$] standard isotropic[nematic] percolation threshold $θ_{c,k}$[$\vartheta_{c,k}$], and $(iii)$[$(iv)$] inverse isotropic[nematic] percolation threshold $θ^i_{c,k}$[$\vartheta^i_{c,k}$]. The obtained results indicate that: $(1)$ $θ_{c,k}$[$θ^i_{c,k}$] exhibits a non-monotonous dependence with $k$. It decreases[increases], goes through a minimum[maximum] around $k = 11$, then increases and asymptotically converges towards a definite value for large $k$ $θ_{c,k \rightarrow \infty}=0.500(2)$[$θ^i_{c,k \rightarrow \infty}=0.500(1)$]; $(2)$ $\vartheta_{c,k}$[$\vartheta^i_{c,k}$] rapidly increases[decreases] and asymptotically converges towards a definite value for infinitely long $k$-mers $\vartheta_{c,k \rightarrow \infty}=0.5334(6)$[$\vartheta^i_{c,k \rightarrow \infty}=0.4666(6)$]; $(3)$ for both models, the curves of standard and inverse percolation thresholds are symmetric with respect to $θ= 0.5$. Thus, a complementary property is found $θ_{c,k} + θ^i_{c,k} = 1$ (and $\vartheta_{c,k} + \vartheta^i_{c,k} = 1$), which has not been observed in other regular lattices. This condition is analytically validated by using exact enumeration of configurations for small systems; and $(4)$ in all cases, the model presents percolation transition for the whole range of $k$.

cond-mat.stat-mech↗

arXiv2019

Percolation phase transition by removal of $k^{2}$-mers from fully occupied lattices

Numerical simulations and finite-size scaling analysis have been carried out to study the problem of inverse site percolation by the removal of $k \times k$ square tiles ($k^{2}$-mers) from square lattices. The process starts with an initial configuration, where all lattice sites are occupied and, obviously, the opposite sides of the lattice are connected by occupied sites. Then, the system is diluted by removing $k^{2}$-mers of occupied sites from the lattice following a random sequential adsorption mechanism. The process finishes when the jamming state is reached and no more objects can be removed due to the absence of occupied sites clusters of appropriate size and shape. The central idea of this paper is based on finding the maximum concentration of occupied sites, $p_{c,k}$, for which the connectivity disappears. This particular value of the concentration is called \textit{inverse percolation threshold}, and determines a well-defined geometrical phase transition in the system. The results obtained for $p_{c,k}$ show that the inverse percolation threshold is a decreasing function of $k$ in the range $1 \leq k \leq 4$. For $k \geq 5$, all jammed configurations are percolating states, and consequently, there is no non-percolating phase. In other words, the lattice remains connected even when the highest allowed concentration of removed sites is reached. The jamming exponent $ν_j$ was measured, being $ν_j = 1$ regardless of the size $k$ considered. In addition, the accurate determination of the critical exponents $ν$, $β$ and $γ$ reveals that the percolation phase transition involved in the system, which occurs for $k$ varying between 1 and 4, has the same universality class as the standard percolation problem.

cond-mat.stat-mech↗

arXiv2019

Percolation of aligned rigid rods on two-dimensional triangular lattices

The percolation behavior of aligned rigid rods of length $k$ ($k$-mers) on two-dimensional triangular lattices has been studied by numerical simulations and finite-size scaling analysis. The $k$-mers, containing $k$ identical units (each one occupying a lattice site), were irreversibly deposited along one of the directions of the lattice. The connectivity analysis was carried out by following the probability $R_{L,k}(p)$ that a lattice composed of $L \times L$ sites percolates at a concentration $p$ of sites occupied by particles of size $k$. The results, obtained for $k$ ranging from 2 to 80, showed that the percolation threshold $p_c(k)$ exhibits a increasing function when it is plotted as a function of the $k$-mer size. The dependence of $p_c(k)$ was determined, being $p_c(k)=A+B/(C+\sqrt{k})$, where $A = p_c(k \rightarrow \infty)= 0.582(9)$ is the value of the percolation threshold by infinitely long $k$-mers, $B =-0.47(0.21)$ and $C = 5.79(2.18)$. This behavior is completely different to that observed for square lattices, where the percolation threshold decreases with $k$. In addition, the effect of the anisotropy on the properties of the percolating phase was investigated. The results revealed that, while for finite systems the anisotropy of the deposited layer favors the percolation along the parallel direction to the nematic axis, in the thermodynamic limit, the value of the percolation threshold is the same in both parallel and transversal directions. Finally, an exhaustive study of critical exponents and universality was carried out, showing that the phase transition occurring in the system belongs to the standard random percolation universality class regardless of the value of $k$ considered.

cond-mat.stat-mech↗

arXiv2019

Jamming and percolation of $k^2$-mers on simple cubic lattices

Jamming and percolation of square objects of size $k \times k$ ($k^2$-mers) isotropically deposited on simple cubic lattices have been studied by numerical simulations complemented with finite-size scaling theory. The $k^2$-mers were irreversibly deposited into the lattice. Jamming coverage $θ_{j,k}$ was determined for a wide range of $k$ ($2 \leq k \leq 200$). $θ_{j,k}$ exhibits a decreasing behavior with increasing $k$, being $θ_{j,k\rightarrow\infty}=0.4285(6)$ the limit value for large $k^2$-mer sizes. On the other hand, the obtained results shows that percolation threshold, $θ_{c,k}$, has a strong dependence on $k$. It is a decreasing function in the range $2 \leq k \leq 18$ with a minimum around $k=18$ and, for $k \geq 18$, it increases smoothly towards a saturation value. Finally, a complete analysis of critical exponents and universality has been done, showing that the percolation phase transition involved in the system has the same universality class as the 3D random percolation, regardless of the size $k$ considered.

cond-mat.stat-mech↗

arXiv2019

Jamming and percolation of $k^3$-mers on simple cubic lattices

Jamming and percolation of three-dimensional (3D) $k \times k \times k $ cubic objects ($k^3$-mers) deposited on simple cubic lattices have been studied by numerical simulations complemented with finite-size scaling theory. The $k^3$-mers were irreversibly deposited into the lattice. Jamming coverage $θ_{j,k}$ was determined for a wide range of $k$ ($2 \leq k \leq 40$). $θ_{j,k}$ exhibits a decreasing behavior with increasing $k$, being $θ_{j,k=\infty}=0.4204(9)$ the limit value for large $k^3$-mer sizes. In addition, a finite-size scaling analysis of the jamming transition was carried out, and the corresponding spatial correlation length critical exponent $ν_j$ was measured, being $ν_j \approx 3/2$. On the other hand, the obtained results for the percolation threshold $θ_{p,k}$ showed that $θ_{p,k}$ is an increasing function of $k$ in the range $2 \leq k \leq 16$. For $k \geq 17$, all jammed configurations are non-percolating states, and consequently, the percolation phase transition disappears. The interplay between the percolation and the jamming effects is responsible for the existence of a maximum value of $k$ (in this case, $k = 16$) from which the percolation phase transition no longer occurs. Finally, a complete analysis of critical exponents and universality has been done, showing that the percolation phase transition involved in the system has the same universality class as the 3D random percolation, regardless of the size $k$ considered.

cond-mat.stat-mech↗

arXiv2017

Study of the phase diagram of evaporation-condensation systems with a Histogram Reweighting adaptation method

The critical point of the condensation transition for linear molecules adsorbed on square lattices, was studied by using an adaptation of the Histogram Reweighting technique. The results were obtained by means of grand canonical Monte Carlo simulations within the lattice gas model, along with finite size scaling using the fourth order Binder cumulant. The Method was tested in a system of interacting monomers in which the critical point can be determined exactly. The application of this method to the determination of the critical point in dimer systems with attractive interactions, gave better results than the previous reported studies to the best knowledge of the authors. In addition, the adsorption isotherms at different temperatures, as well as the phase diagrams for monomer and dimer systems were obtained, achieving significant improvements in the phase diagram for dimers.

cond-mat.stat-mech↗

arXiv2017

Jamming and percolation in random sequential adsorption of straight rigid rods on a two-dimensional triangular lattice

Monte Carlo simulations and finite-size scaling analysis have been performed to study the jamming and percolation behavior of linear $k$-mers (also known as rods or needles) on the two-dimensional triangular lattice, considering an isotropic RSA process on a lattice of linear dimension $L$ and periodic boundary conditions. Extensive numerical work has been done to extend previous studies to larger system sizes and longer $k$-mers, which enables the confirmation of a nonmonotonic size dependence of the percolation threshold and the estimation of a maximum value of $k$ from which percolation would no longer occurs. Finally, a complete analysis of critical exponents and universality have been done, showing that the percolation phase transition involved in the system is not affected, having the same universality class of the ordinary random percolation.

cond-mat.stat-mech↗

arXiv2016

Quasi-chemical approximation for polyatomic mixtures

The statistical thermodynamics of binary mixtures of polyatomic species was developed on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by combining: (i) the exact analytical expression for the partition function of non-interacting mixtures of linear $k$-mers and $l$-mers (species occupying $k$ sites and $l$ sites, respectively) adsorbed in one dimension, and its extension to higher dimensions; and (ii) a generalization of the classical QCA for multicomponent adsorbates and multisite-occupancy adsorption. The process is analyzed through the partial adsorption isotherms corresponding to both species of the mixture. Comparisons with analytical data from Bragg-Williams approximation (BWA) and Monte Carlo simulations are performed in order to test the validity of the theoretical model. Even though a good fitting is obtained from BWA, it is found that QCA provides a more accurate description of the phenomenon of adsorption of interacting polyatomic mixtures.

physics.chem-ph↗

arXiv2015

Random sequential adsorption of straight rigid rods on a simple cubic lattice

Random sequential adsorption of straight rigid rods of length $k$ ($k$-mers) on a simple cubic lattice has been studied by numerical simulations and finite-size scaling analysis. The calculations were performed by using a new theoretical scheme, whose accuracy was verified by comparison with rigorous analytical data. The results, obtained for \textit{k} ranging from 2 to 64, revealed that (i) in the case of dimers ($k=2$), the jamming coverage is $θ_j=0.918388(16)$. Our estimate of $θ_j$ differs significantly from the previously reported value of $θ_j=0.799(2)$ [Y. Y. Tarasevich and V. A. Cherkasova, Eur. Phys. J. B \textbf{60}, 97 (2007)]; (ii) $θ_j$ exhibits a decreasing function when it is plotted in terms of the $k$-mer size, being $θ_j (\infty)= 0.4045(19)$ the value of the limit coverage for large $k$'s; and (iii) the ratio between percolation threshold and jamming coverage shows a non-universal behavior, monotonically decreasing with increasing $k$.

cond-mat.stat-mech↗

arXiv2014

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.

cond-mat.stat-mech↗

arXiv2013

Critical behavior of self-assembled rigid rods on two-dimensional lattices: Bethe-Peierls approximation and Monte Carlo simulations

The critical behavior of adsorbed monomers that reversibly polymerize into linear chains with restricted orientations relative to the substrate has been studied. In the model considered here, which is known as self-assembled rigid rods (SAARs) model, the surface is represented by a twodimensional lattice and a continuous orientational transition occurs as a function of temperature and coverage. The phase diagrams were obtained for the square, triangular and honeycomb lattices by means of Monte Carlo simulations and finite-size scaling analysis. The numerical results were compared with Bethe-Peierls analytical predictions about the orientational transition for the square and triangular lattices. The analysis of the phase diagrams, along with the behavior of the critical average rod lengths, showed that the critical properties of the model do not depend on the structure of the lattice at low temperatures (coverage), revealing a one-dimensional behavior in this regime. Finally, the universality class of the SAARs model, which has been subject of controversy, has been revisited.

cond-mat.stat-mech↗

arXiv2012

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(θ=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.

cond-mat.stat-mech↗

arXiv2012

Statistical thermodynamics of long straight rigid rods on triangular lattices: nematic order and adsorption thermodynamic functions

The statistical thermodynamics of straight rigid rods of length $k$ on triangular lattices was developed on a generalization in the spirit of the lattice-gas model and the classical Guggenheim-DiMarzio approximation. In this scheme, the Helmholtz free energy and its derivatives were written in terms of the order parameter $δ$, which characterizes the nematic phase occurring in the system at intermediate densities. Then, using the principle of minimum free energy with $δ$ as a parameter, the main adsorption properties were calculated. Comparisons with Monte Carlo simulations and experimental data were performed in order to evaluate the reaches and limitations of the theoretical model.

cond-mat.stat-mech↗

arXiv2012

Nonmonotonic size dependence of the critical concentration in 2D percolation of straight rigid rods under equilibrium conditions

Numerical simulations and finite-size scaling analysis have been carried out to study the percolation behavior of straight rigid rods of length $k$ ($k$-mers) on two-dimensional square lattices. The $k$-mers, containing $k$ identical units (each one occupying a lattice site), were adsorbed at equilibrium on the lattice. The process was monitored by following the probability $R_{L,k}(θ)$ that a lattice composed of $L \times L$ sites percolates at a concentration $θ$ of sites occupied by particles of size $k$. A nonmonotonic size dependence was observed for the percolation threshold, which decreases for small particles sizes, goes through a minimum, and finally asymptotically converges towards a definite value for large segments. This striking behavior has been interpreted as a consequence of the isotropic-nematic phase transition occurring in the system for large values of $k$. Finally, the universality class of the model was found to be the same as for the random percolation model.

cond-mat.stat-mech↗

arXiv2012

Comment on: "Effect of polydispersity on the ordering transition of adsorbed self-assembled rigid rods"

The critical behavior of self-assembled rigid rods on a square lattice was recently reinvestigated by Almarza et al. [Phys. Rev. E 82, 061117 (2010)]. Based on the Binder cumulants and the value of the critical exponent of the correlation length, the authors found that the isotropic-nematic phase transition occurring in the system is in the two-dimensional Ising universality class. This conclusion contrasts with that of a previous study [López et al., Phys. Rev. E 80, 040105 (R) (2009)] which indicates that the transition at intermediate density belongs to the q = 1 Potts universality class. Almarza et al. attributed the discrepancy to the use of the density as the control parameter by López et al. The present work shows that this suggestion is not sufficient, and that the discrepancy arises solely from the use of different statistical ensembles. Finally, the necessity of making corrections to the scaling functions in the canonical ensemble is discussed.

cond-mat.stat-mech↗

arXiv2011

Ground-state energy and entropy of the two-dimensional Edwards-Anderson spin-glass model with different bond distributions

We study the two-dimensional Edwards-Anderson spin-glass model using a parallel tempering Monte Carlo algorithm. The ground-state energy and entropy are calculated for different bond distributions. In particular, the entropy is obtained by using a thermodynamic integration technique and an appropriate reference state, which is determined with the method of high-temperature expansion. This strategy provide accurate values of this quantity for finite-size lattices. By extrapolating to the thermodynamic limit, the ground-state energy and entropy of the different versions of the spin-glass model are determined.

cond-mat.stat-mech↗

arXiv2010

Ground-state topology of the Edwards-Anderson +/-J spin glass model

In the Edwards-Anderson model of spin glasses with a bimodal distribution of bonds, the degeneracy of the ground state allows one to define a structure called backbone, which can be characterized by the rigid lattice (RL), consisting of the bonds that retain their frustration (or lack of it) in all ground states. In this work we have performed a detailed numerical study of the properties of the RL, both in two-dimensional (2D) and three-dimensional (3D) lattices. Whereas in 3D we find strong evidence for percolation in the thermodynamic limit, in 2D our results indicate that the most probable scenario is that the RL does not percolate. On the other hand, both in 2D and 3D we find that frustration is very unevenly distributed. Frustration is much lower in the RL than in its complement. Using equilibrium simulations we observe that this property can be found even above the critical temperature. This leads us to propose that the RL should share many properties of ferromagnetic models, an idea that recently has also been proposed in other contexts. We also suggest a preliminary generalization of the definition of backbone for systems with continuous distributions of bonds, and we argue that the study of this structure could be useful for a better understanding of the low temperature phase of those frustrated models.

cond-mat.dis-nn↗

arXiv2010

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.

cond-mat.stat-mech↗