Biomedical subjects

A J Ramirez-Pastor

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

10 recordsLinked to original sources

PubMed2006

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. 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. We focus on the case of repulsive transverse interactions (w(T)>0), where a rich variety of structural orderings are observed in the adlayer, depending on the value of the parameters k(B)Tw(T) (being k(B) the Boltzmann constant) and w(L)w(T). For w(L)w(T)=0, successive planes are uncorrelated, the system is equivalent to the triangular lattice, and the well-known ([square root] 3 x [square root] 3) [([square root] 3 x ([square root] 3)(*)] ordered phase is found at low temperatures and a coverage, theta, of 13. In the more general case (w(L)/w(T) not equal 0), a competition between interactions along a single channel and a transverse coupling between sites in neighboring channels leads to a three-dimensional adsorbed layer. Consequently, the ([square root] 3 x ([square root] 3) and (([square root] 3 x ([square root] 3)(*) structures "propagate" along the channels and new ordered phases appear in the adlayer. Each ordered phase is separated from the disordered state by a continuous order-disorder phase transition occurring at a critical temperature, T(c), which presents an interesting dependence with w(L)/w(T). The Monte Carlo technique was combined with the recently reported free energy minimization criterion approach (FEMCA) [F. Roma et al., Phys. Rev. B 68, 205407 (2003)] to predict the critical temperatures of the order-disorder transformation. The excellent qualitative agreement between simulated data and FEMCA results allows us to interpret the physical meaning of the mechanisms underlying the observed transitions.

Absorption↗

PubMed2006

Percolation of polyatomic species with the presence of impurities.

In this paper, the percolation of (a) linear segments of size k and (b) k-mers of different structures and forms deposited on a square lattice contaminated with previously adsorbed impurities have been studied. The contaminated or diluted lattice is built by randomly selecting a fraction of the elements of the lattice (either bonds or sites) which are considered forbidden for deposition. Results are obtained by extensive use of finite size scaling theory. Thus, in order to test the universality of the phase transition occurring in the system, the numerical values of the critical exponents were determined. The characteristic parameters of the percolation problem are dependent not only on the form and structure of the k-mers but also on the properties of the lattice where they are deposited. A phase diagram separating a percolating from a nonpercolating region is determined as a function of the parameters of the problem. A comparison between random site and random bond percolation in the presence of impurities on the lattice is presented.

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PubMed2006

Surface order-disorder phase transitions and percolation.

In the present paper, the connection between surface order-disorder phase transitions and the percolating properties of the adsorbed phase has been studied. For this purpose, four lattice-gas models in the presence of repulsive interactions have been considered. Namely, monomers on honeycomb, square, and triangular lattices, and dimers (particles occupying two adjacent adsorption sites) on square substrates. By using Monte Carlo simulation and finite-size scaling analysis, we obtain the percolation threshold theta(c) of the adlayer, which presents an interesting dependence with w/k(B)T (w, k(B), and T being the lateral interaction energy, the Boltzmann constant, and the temperature, respectively). For each geometry and adsorbate size, a phase diagram separating a percolating and a nonpercolating region is determined.

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PubMed2006

Semiempirical model for adsorption of polyatomics.

Multisite-occupancy adsorption is described by using a new formalism based on the occupation balance approximation (Roma, F.; Ramirez-Pastor, A. J.; Riccardo, J. L. J. Chem. Phys. 2001, 114, 10932). In this framework, the adsorption isotherm is characterized by a correction function C, which relates to the conditional probability of finding the ith empty site to a lattice with i - 1 already vacant sites. A simple semiempirical adsorption isotherm is proposed by approximating C as a combination of the correction functions corresponding to exact 1-D calculations and the Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations.

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PubMed2005

Site-bond percolation of polyatomic species.

A generalization of the classical monomer site-bond percolation problem is studied in which linear k-uples of nearest neighbor sites (site k-mers) and linear k-uples of nearest neighbor bonds (bond k-mers) are independently occupied at random on a square lattice. We called this model the site-bond percolation of polyatomic species or k-mer site-bond percolation. Motivated by considerations of cluster connectivity, we have used two distinct schemes (denoted as S intersection of B and S union of B) for k-mer site-bond percolation. In S intersection of B(S union of B), two points are said to be connected if a sequence of occupied sites and (or) bonds joins them. By using Monte Carlo simulations and finite-size scaling theory, data from S intersection of B and S union of B are analyzed in order to determine the critical curves separating the percolating and nonpercolating regions.

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PubMed2005

Configurational entropy of interacting particles adsorbed on one-dimensional channels arranged in a triangular structure.

The configurational entropy of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied by combining Monte Carlo simulation and thermodynamic integration method. Three different energies have been considered in the adsorption process: (1) epsilono, constant interaction energy between a monomer and an adsorption site; (2) wL, interaction energy between nearest-neighbor particles adsorbed along a single channel, and (3) wT, interaction energy between particles adsorbed across nearest-neighbor channels. Special attention is devoted to the case of repulsive transversal interactions (wT>0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kBT/wT (being kB the Boltzmann constant) and wL/wT. The influence of each ordered structure on the configurational entropy of the adlayer has been analyzed and discussed in the context of the lattice-gas model.

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PubMed2005

Statistical thermodynamics models for polyatomic adsorbates: application to adsorption of n-paraffins in 5A zeolite.

Experimental adsorption isotherms of five n-paraffins (ethane, propane, butane, pentane, and hexane) in 5A zeolite were described by means of a statistical thermodynamics model for linear adsorbates (MLA) developed by Ramirez-Pastor et al. (1999) and compared with the well-known multisite Langmuir model (MSL) of Nitta et al. (1984). The experimental data, obtained by different authors in a wide range of temperatures and pressures, were correlated by using an algorithm of multiple fitting. Two main conclusions were drawn from the analysis of experimental data: (i) for small molecules (ethane, propane), MLA is the more accurate model, validating the hypothesis of the linear rigid character of the adsorbate and reinforcing previous results obtained from the analysis of computational experiments developed for dimers and linear trimers; (ii) for large molecules (n-butane, n-pentane, n-hexane), the better performance of the MSL model suggests that the admolecules adsorb in a nonlinear structure. The isosteric heat of adsorption dependence on the number of carbons obtained from our study, ranging between 23.84 kJ/mol for ethane and 59.26 kJ/mol for hexane, showed a very good agreement with previous results reported in the literature, confirming the consistency of our analysis.

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PubMed2004

Fractional statistical theory of adsorption of polyatomics.

A new theoretical description of fractional statistical theory of adsorption (FSTA) phenomena is presented based on Haldane's statistics. Thermodynamic functions for adsorption of polyatomics are analytically developed. The entropy is characterized by an exclusion parameter g, which relates to the configuration of the admolecules and surface geometry. FSTA provides a simple framework to address a large class of complex adsorption systems. Comparisons of theoretical adsorption isotherms with experiments and simulations indicate that adsorption configuration and adsorption energy can accurately be assessed from this theory.

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PubMed2004

Statistical thermodynamics of adsorbates with nonsymmetrical lateral interactions.

The exact adsorption thermodynamics of particles with nonsymmetrical ad-ad interactions on a one-dimensional space is presented. The asymmetry is introduced by considering the lateral interactions depending on the orientation of the adsorbed molecules. The adsorption process is monitored by following the adsorption isotherm, the thermodynamic factor, the differential heat of adsorption, and the configurational entropy of the adlayer. A rich variety of different behaviors is found with respect to the standard lattice gas of interacting monomers. The resulting thermodynamic description may also be applicable to adsorption and transport of nonspherical molecules in low-dimensional systems such as carbon nanotubes.

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PubMed2002

Scaling laws in adsorption on bivariate surfaces.

The adsorption of particles with nearest-neighbor attractive and repulsive interactions is studied through Monte Carlo simulation on bivariate surfaces characterized by patches of weak and strong adsorbing sites of size l. Patches are considered to have either a square or a strip geometry and they can be either arranged in a deterministic ordered structure or in a random way. Quantities are identified that scale obeying power laws as a function of the scale length l. The consequences of this finding are discussed for the determination of the energetic topography of the surface from adsorption measurements.

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