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

Event-Driven Simulation of the Dynamics of Hard Ellipsoids

We introduce a novel algorithm to perform event-driven simulations of hard rigid bodies of arbitrary shape, that relies on the evaluation of the geometric distance. In the case of a monodisperse system of uniaxial hard ellipsoids,we perform molecular dynamics simulations varying the aspect-ratio X0 and the packing fraction phi. We evaluate the translational Dtrans and the rotational Drot diffusion coefficient and the associated isodiffusivity lines in the phi-X0 plane. We observe a decoupling of the translational and rotational dynamics which generates an almost perpendicular crossing of the Dtrans and Drot isodiffusivity lines. While the self intermediate scattering function exhibits stretched relaxation, i.e. glassy dynamics, only for large phi and X0 about equals to 1, the second order orientational correlator C2(t) shows stretching only for large and small X0 values. We discuss these findings in the context of a possible pre-nematic order driven glass transition.Comment: Proceedings of IWCS2007 Sendai (Japan

Model Channel Ion Currents in NaCl - SPC/E Solution with Applied-Field Molecular Dynamics

Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125 Angstrom internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and SPC/E water. Channel and bath currents were computed from ten 10-ns trajectories for each of 10 different conditions of concentration and applied voltage. An electric field was applied uniformly throughout the system to all mobile atoms. On average, the resultant net electric field falls primarily across the membrane channel, as expected for two conductive baths separated by a membrane capacitance. The channel is rarely occupied by more than one ion. Current-voltage relations are concentration-dependent and superlinear at high concentrations.Comment: Accepted for publication in Biophysical Journa