arXiv subjects

A. J. Ramirez-Pastor

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

32 records · Page 2Linked to original sources

arXiv2010

Phase diagram of self-assembled rigid rods on two-dimensional lattices: Theory and Monte Carlo simulations

Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a two-dimensional system of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize reversibly into chains with discrete orientational degrees of freedom and, at the same time, undergo a continuous isotropic-nematic (IN) transition. A complete phase diagram was obtained as a function of temperature and density. The numerical results were compared with mean field (MF) and real space renormalization group (RSRG) analytical predictions about the IN transformation. While the RSRG approach supports the continuous nature of the transition, the MF solution predicts a first-order transition line and a tricritical point, at variance with the simulation results.

cond-mat.stat-mech↗

arXiv2009

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 θ_c, which increases linearly with the magnitude of the lateral interactions.

cond-mat.mtrl-sci↗

arXiv2009

Critical exponents and universality for the isotropic-nematic phase transition in a system of self-assembled rigid rods on a lattice

Monte Carlo simulations have been carried out for a system of monomers on square lattices that, by decreasing temperature or increasing density, polymerize reversibly into chains with two allowed directions and, at the same time, undergo a continuous isotropic-nematic (I-N) transition. The results show that the self-assembly process affects the nature of the transition. Thus, the determination of the critical exponents indicates that the universality class of the I-N transition changes from two-dimensional Ising-type for monodisperse rods without self-assembly to q=1 Potts-type for self-assembled rods.

cond-mat.stat-mech↗

arXiv2009

The ground state energy of the Edwards-Anderson spin glass model with a parallel tempering Monte Carlo algorithm

We study the efficiency of parallel tempering Monte Carlo technique for calculating true ground states of the Edwards-Anderson spin glass model. Bimodal and Gaussian bond distributions were considered in two and three-dimensional lattices. By a systematic analysis we find a simple formula to estimate the values of the parameters needed in the algorithm to find the GS with a fixed average probability. We also study the performance of the algorithm for single samples, quantifying the difference between samples where the GS is hard, or easy, to find. The GS energies we obtain are in good agreement with the values found in the literature. Our results show that the performance of the parallel tempering technique is comparable to more powerful heuristics developed to find the ground state of Ising spin glass systems.

cond-mat.stat-mech↗

arXiv2008

Multilayer Adsorption of Polyatomic Species on Homogeneous and Heterogeneous Surfaces

In this work we study the multilayer adsorption of polyatomic species on homogeneous and heterogeneous bivariate surfaces. A new approximate analytic isotherm is obtained and validated by comparing with Monte Carlo simulation. Then, we use the well-known Brunauer-Emmet-Teller's (BET) approach to analyze these isotherms and to estimate the monolayer volume, $v_\mathrm{m}$. The results show that the value of the $v_\mathrm{m}$ obtained in this way depends strongly on adsorbate size and surface topography. In all cases, we find that the use of the BET equation leads to an underestimate of the true monolayer capacity.

cond-mat.mtrl-sci↗

arXiv2008

A Simple Statistical Mechanical Approach for Studying Multilayer Adsorption of Interacting Polyatomics

A simple statistical mechanical approach for studying multilayer adsorption of interacting polyatomic adsorbates (k-mers) has been presented. The new theoretical framework has been developed on a generalization in the spirit of the lattice-gas model and the classical Bragg-Williams (BWA) and quasi-chemical (QCA) approximations. The derivation of the equilibrium equations allows the extension of the well-known Brunauer-Emmet-Teller (BET) isotherm to more complex systems. The formalism reproduces the classical theory for monomers, leads to the exact statistical thermodynamics of interacting k-mers adsorbed in one dimension, and provides a close approximation for two-dimensional systems accounting multisite occupancy and lateral interactions in the first layer. Comparisons between analytical data and Monte Carlo simulations were performed in order to test the validity of the theoretical model. The study showed that: (i) the resulting thermodynamic description obtained from QCA is significantly better than that obtained from BWA and still mathematically handable; (ii) for non-interacting k-mers, the BET equation leads to an underestimate of the true monolayer volume; (iii) attractive lateral interactions compensate the effect of the multisite occupancy and the monolayer volume predicted by BET equation agrees very well with the corresponding true value; and (iv) repulsive couplings between the admolecules hamper the formation of the monolayer and the BET results are not good (even worse than those obtained in the non-interacting case).

cond-mat.mtrl-sci↗

arXiv2008

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 $θ_c$. Two analytical techniques were combined with Monte Carlo simulations to predict the dependence of $θ_c$ on $k$, being $θ_c(k) \propto k^{-1}$. 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.

cond-mat.stat-mech↗

arXiv2008

Determination of the Critical Exponents for the Isotropic-Nematic Phase Transition in a System of Long Rods on Two-dimensional Lattices: Universality of the Transition

Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior and universality for the isotropic-nematic phase transition in a system of long straight rigid rods of length $k$ ($k$-mers) on two-dimensional lattices. The nematic phase, characterized by a big domain of parallel $k$-mers, is separated from the isotropic state by a continuous transition occurring at a finite density. The determination of the critical exponents, along with the behavior of Binder cumulants, indicate that the transition belongs to the 2D Ising universality class for square lattices and the three-state Potts universality class for triangular lattices.

cond-mat.stat-mech↗

arXiv2008

Critical behavior of repulsive dimers on square lattices at 2/3 monolayer coverage

Monte Carlo simulations and finite-size scaling theory have been used to study the critical behavior of repulsive dimers on square lattices at 2/3 monolayer coverage. A "zig-zag" (ZZ) ordered phase, characterized by domains of parallel ZZ strips oriented at $\pm 45^o$ from the lattice symmetry axes, was found. This ordered phase is separated from the disordered state by a order-disorder phase transition occurring at a finite critical temperature. Based on the strong axial anisotropy of the ZZ phase, an orientational order parameter has been introduced. All the critical quantities have been obtained. The set of critical exponents suggests that the system belongs to a new universality class.

cond-mat.stat-mech↗

arXiv2008

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.

cond-mat.stat-mech↗

arXiv2006

Influence of the Ground-State Topology on the Domain-Wall Energy in the Edwards-Anderson +/- J Spin Glass Model

We study the phase stability of the Edwards-Anderson spin-glass model by analyzing the domain-wall energy. For the bimodal distribution of bonds, a topological analysis of the ground state allows us to separate the system into two regions: the backbone and its environment. We find that the distributions of domain-wall energies are very different in these two regions for the three dimensional (3D) case. Although the backbone turns out to have a very high phase stability, the combined effect of these excitations and correlations produces the low global stability displayed by the system as a whole. On the other hand, in two dimensions (2D) we find that the surface of the excitations avoids the backbone. Our results confirm that a narrow connection exists between the phase stability of the system and the internal structure of the ground-state. In addition, for both 3D and 2D we are able to obtain the fractal dimension of the domain wall by direct means.

cond-mat.dis-nn↗

arXiv2006

Surface phase transitions in one-dimensional channels arranged in a triangular cross-sectional structure: Theory and Monte Carlo simulations

Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas of interacting monomers adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure. The model mimics a nanoporous environment, where each nanotube or unit cell is represented by a one-dimensional array. Two kinds of lateral interaction energies have been considered: $1)$ $w_L$, interaction energy between nearest-neighbor particles adsorbed along a single channel and $2)$ $w_T$, interaction energy between particles adsorbed across nearest-neighbor channels. For $w_L/w_T=0$ and $w_T > 0$, successive planes are uncorrelated, the system is equivalent to the triangular lattice and the well-known $(\sqrt{3} \times \sqrt{3})$ $[(\sqrt{3} \times \sqrt{3})^*]$ ordered phase is found at low temperatures and a coverage, $θ$, of 1/3 $[2/3]$. In the more general case ($w_L/w_T \neq 0$ and $w_T > 0$), a competition between interactions along a single channel and a transverse coupling between sites in neighboring channels allows to evolve to a three-dimensional adsorbed layer. Consequently, the $(\sqrt{3} \times \sqrt{3})$ and $(\sqrt{3} \times \sqrt{3})^*$ structures "propagate" along the channels and new ordered phases appear in the adlayer. The Monte Carlo technique was combined with the recently reported Free Energy Minimization Criterion Approach (FEMCA), to predict the critical temperatures of the order-disorder transformation. The excellent qualitative agreement between simulated data and FEMCA results allow us to interpret the physical meaning of the mechanisms underlying the observed transitions.

cond-mat.str-el↗

arXiv2006

Critical behavior of repulsive linear $k$-mers on triangular lattices

Monte Carlo (MC) simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer two-dimensional gas of repulsive linear $k$-mers on a triangular lattice at coverage $k/(2k+1)$. A low-temperature ordered phase, characterized by a repetition of alternating files of adsorbed $k$-mers separated by $k+1$ adjacent empty sites, is separated from the disordered state by a order-disorder phase transition occurring at a finite critical temperature, $T_c$. The MC technique was combined with the recently reported Free Energy Minimization Criterion Approach (FEMCA), [F. Romá et al., Phys. Rev. B, 68, 205407, (2003)], to predict the dependence of the critical temperature of the order-disorder transformation. The dependence on $k$ of the transition temperature, $T_c(k)$, observed in MC is in qualitative agreement with FEMCA. In addition, an accurate determination of the critical exponents has been obtained for adsorbate sizes ranging between $k=1$ and $k=3$. For $k>1$, the results reveal that the system does not belong to the universality class of the two-dimensional Potts model with $q=3$ ($k=1$, monomers). Based on symmetry concepts, we suggested that the behavior observed for $k=1, 2$ and 3 could be generalized to include larger particle sizes ($k \geq 2$).

cond-mat.dis-nn↗

arXiv2005

Novel order parameter to describe the critical behavior of Ising spin glass models

A novel order parameter $Φ$ for spin glasses is defined based on topological criteria and with a clear physical interpretation. $Φ$ is first investigated for well known magnetic systems and then applied to the Edwards-Anderson $\pm J$ model on a square lattice, comparing its properties with the usual $q$ order parameter. Finite size scaling procedures are performed. Results and analyses based on $Φ$ confirm a zero temperature phase transition and allow to identify the low temperature phase. The advantages of $Φ$ are brought out and its physical meaning is established.

cond-mat.dis-nn↗