RESUMO
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×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}(kâ∞)=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 from 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 alignment 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.
RESUMO
The percolation behavior of aligned rigid rods of length k (kmers) on two-dimensional square lattices has been studied by numerical simulations and finite-size scaling analysis. The kmers, containing k identical units (each one occupying a lattice site), were irreversibly deposited along one of the directions of the lattice. The process was monitored by following the probability R(L,k)(p) that a lattice composed of L×L sites percolates at a concentration p of sites occupied by particles of size k. The results, obtained for k ranging from 1 to 14, show that (i) the percolation threshold exhibits a decreasing function when it is plotted as a function of the kmer size; (ii) for any value of k (k>1), the percolation threshold is higher for aligned rods than for rods isotropically deposited; (iii) the phase transition occurring in the system belongs to the standard random percolation universality class regardless of the value of k considered; and (iv) in the case of aligned kmers, the intersection points of the curves of R(L,k)(p) for different system sizes exhibit nonuniversal critical behavior, varying continuously with changes in the kmer size. This behavior is completely different to that observed for the isotropic case, where the crossing point of the curves of R(L,k)(p) do not modify their numerical value as k is increased.
Assuntos
Cristalização/métodos , Modelos Químicos , Modelos Moleculares , Nanotubos/química , Nanotubos/ultraestrutura , Anisotropia , Simulação por ComputadorRESUMO
The phase behavior of interacting rigid rods of length k (k-mers) on two-dimensional square and triangular lattices has been studied by theoretical calculations in the framework of the lattice-gas model. The process was analyzed by comparing the dependence on coverage of the free energy per site of an isotropic submonolayer of interacting k-mers f(iso)(θ) with that corresponding to a fully aligned (nematic) system f(nem)(θ). The existence of an intersection point between the curves f(iso)(θ) and f(nem)(θ), which is indicative of the occurrence of an isotropic-nematic phase transition in the adlayer, allowed us to obtain the complete (temperature, coverage, k-mer size) phase diagram of the system.