Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system

Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in density-temperature plane at constante pressure and maximum and minimum points in the diffusivity and translational order parameter against density at constant temperature. Starting with very dense systems and decreasing density the mobility at low temperatures first increases, reach a maximum, then decreases, reach a minimum and finally increases. In the pressure-temperature phase diagram the line of maximum translational order parameter is located outside the line of diffusivity extrema that is enclosing the temperature of maximum density line. We compare our results with the monomeric system showing that the anisotropy due to the dumbbell leads to a much larger solid phase and to the appearance of a liquid crystal phase. the double ranged thermodynamic and dynamic anomalies.Comment: 14 pages, 5 figure

Structural anomalies for a three dimensional isotropic core-softened potential

Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter, t, a local maximum at a density $\rho_{t-max}$ and a local minimum at $\rho_{t-min} > \rho_{t-max}$. Between $\rho_{t-max}$ and $\rho_{t-min}$, the $t$ parameter anomalously decreases upon pressure. For the orientational order parameter, $Q_6$, was observed a maximum at a density $\rho_{t-max}< \rho_{Qmax} < \rho_{t-min}$. For densities between $\rho_{Qmax}$ and $\rho_{t-min}$, both the translational (t) and orientational ($Q_6$) order parameters have anomalous behavior. We know that this system also exhibits density and diffusion anomaly. We found that the region in the pressure-temperature phase-diagram of the structural anomaly englobes the region of the diffusion anomaly that is larger than the region limited by the temperature of maximum density. This cascade of anomalies (structural, dynamic and thermodynamic) for our model has the same hierarchy of that one observed for the SPC/E water.Comment: 19 pages, 8 figure

A van der Waals free energy in electrolytes revisited

A system of three electrolytes separated by two parallel planes is considered. Each region is described by a dielectric constant and a Coulomb fluid in the Debye-H\"uckel regime. In their book Dispersion Forces, Mahanty and Ninham have given the van der Waals free energy of this system. We rederive this free energy by a different method, using linear response theory and the electrostatic Maxwell stress tensor for obtaining the dispersion force.Comment: 7 pages. PACS numbers updated. References update

Lateral diffusion of a protein on a fluctuating membrane

Measurements of lateral diffusion of proteins in a membrane typically assume that the movement of the protein occurs in a flat plane. Real membranes, however, are subject to thermal fluctuations, leading to movement of an inclusion into the third dimension. We calculate the magnitude of this effect by projecting real three-dimensional diffusion onto an effective one on a flat plane. We consider both a protein that is free to diffuse in the membrane and one that also couples to the local curvature. For a freely diffusing inclusion the measured projected diffusion constant is up to 15% smaller than the actual value. Coupling to the curvature enhances diffusion significantly up to a factor of two.Comment: 6 pages, 4 figure

New Criticality of 1D Fermions

One-dimensional massive quantum particles (or 1+1-dimensional random walks) with short-ranged multi-particle interactions are studied by exact renormalization group methods. With repulsive pair forces, such particles are known to scale as free fermions. With finite $m$-body forces (m = 3,4,...), a critical instability is found, indicating the transition to a fermionic bound state. These unbinding transitions represent new universality classes of interacting fermions relevant to polymer and membrane systems. Implications for massless fermions, e.g. in the Hubbard model, are also noted. (to appear in Phys. Rev. Lett.)Comment: 10 pages (latex), with 2 figures (not included

Counterions at charge-modulated substrates

We consider counterions in the presence of a single planar surface with a spatially inhomogeneous charge distribution using Monte-Carlo simulations and strong-coupling theory. For high surface charges, multivalent counterions, or pronounced substrate charge modulation the counterions are laterally correlated with the surface charges and their density profile deviates strongly from the limit of a smeared-out substrate charge distribution, in particular exhibiting a much increased laterally averaged density at the surface.Comment: 7 page

Which mechanism underlies the water-like anomalies in core-softened potentials?

Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and structural properties are also analyzed by the simulations. We show that in the continuous version of the CS potential the density at constant pressure has a maximum for a certain temperature. Similarly the diffusion constant, $D$, at a constant temperature has a maximum at a density $\rho_{\mathrm{max}}$ and a minimum at a density $\rho_{\mathrm{min}}<\rho_{\mathrm{max}}$, and structural properties are also anomalous. For the discrete CS potential none of these anomalies are observed. The absence of anomalies in the discrete case and its presence in the continuous CS potential are discussed in the framework of the excess entropy.Comment: 8 page

Reentrant Phase Transitions of the Blume-Emery-Griffiths Model for a Simple Cubic Lattice on the Cellular Automaton

The spin-1 Ising (BEG) model with the nearest-neighbour bilinear and biquadratic interactions and single-ion anisotropy is simulated on a cellular automaton which improved from the Creutz cellular automaton(CCA) for a simple cubic lattice. The simulations have been made for several sets of parameters $K/J$ and $D/J$ in the $-3<D/J\leq 0$ and $-1\leq K/J\leq 0$ parameter regions. The re-entrant and double re-entrant phase transitions of the BEG model are determined from the temperature variations of the thermodynamic quantities ($M$, $Q$ and $\chi$). The phase diagrams characterizing phase transitions are compared with those obtained from other methods.Comment: 12 pages 7 figure

Field theory fo charged fluids and colloids

A systematic field theory is presented for charged systems. The one-loop level corresponds to the classical Debye-H\"uckel (DH) theory, and exhibits the full hierarchy of multi-body correlations determined by pair-distribution functions given by the screened DH potential. Higher-loop corrections can lead to attractive pair interactions between colloids in asymmetric ionic environments. The free energy follows as a loop-wise expansion in half-integer powers of the density; the resulting two-phase demixing region shows pronounced deviations from DH theory for strongly charged colloids.Comment: 4 pages, 2 ps figs; new version corrects some minor typo

A model of inversion of DNA charge by a positive polymer: fractionization of the polymer charge

Charge inversion of a DNA double helix by an oppositely charged flexible polyelectrolyte (PE) is considered. We assume that, in the neutral state of the DNA-PE complex, each of the DNA charges is locally compensated by a PE charge. When an additional PE molecule is adsorbed by DNA, its charge gets fractionized into monomer charges of defects (tails and arches) on the background of the perfectly neutralized DNA. These charges spread all over the DNA eliminating the self-energy of PE. This fractionization mechanism leads to a substantial inversion of the DNA charge, a phenomenon which is widely used for gene delivery.Comment: 4 pages, 2 figures. Improved figures and various corrections to tex