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Register a new userEntropy and correlations in a fluid of hard spherocylinders: The onset of nematic and smectic order
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Hard spherocylinders (cylinders of length $L$ and diameter $D$ capped at both ends with two hemispheres) provide a suitable model for investigating entropy-driven, mesophase formations in real colloidal fluids that are composed of rigid rodlike molecules. We performed extensive Monte Carlo simulations of this model fluid for elongations in the range $3 leq L/D leq 5$ and up to $L/D = 20$, in order to investigate the relative importance of translational and orientational correlations allowing for the emergence of nematic or smectic order in the framework of the so-called residual multi-particle entropy (RMPE). The vanishing of this quantity, which includes the re-summed contributions of all spatial correlations involving more than two particles, signals the structural changes which take place, at increasing densities, in the isotropic fluid. We found that the ordering thresholds detected through the zero-RMPE condition systematically correlate with the corresponding phase-transition points, whatever the nature of the higher-density phase coexisting with the isotropic fluid.
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We investigated the nematic to smectic transition undergone by parallel hard spherocylinders in the framework provided by the residual multi-particle entropy (RMPE) formalism. The RMPE is defined as the sum of all contributions to the configurational entropy of the fluid which arise from density correlations involving more than two particles. The vanishing of the RMPE signals the structural changes which take place in the system for increasing pressures. Monte Carlo simulations carried out for parallel hard spherocylinders show that such a one-phase ordering criterion accurately predicts also the nematic-smectic transition threshold notwithstanding the almost continuous character of the transition. A similar quantitative correspondence had been already noted in the case of an isotropic fluid of freely rotating hard spherocylinders undergoing a transition to a nematic, smectic or solid phase. The present analysis confirms the flexibility of the RMPE approach as a practical and reliable tool for detecting the formation of mesophases in model liquid-crystal systems.
Using computer simulations we investigate the microscopic structure of the singular director field within a nematic droplet. As a theoretical model for nematic liquid crystals we take hard spherocylinders. To induce an overall topological charge, the particles are either confined to a two-dimensional circular cavity with homeotropic boundary or to the surface of a three-dimensional sphere. Both systems exhibit half-integer topological point defects. The isotropic defect core has a radius of the order of one particle length and is surrounded by free-standing density oscillations. The effective interaction between two defects is investigated. All results should be experimentally observable in thin sheets of colloidal liquid crystals.
We present computer simulations of long thin hard spherocylinders in a narrow planar slit. We observe a transition from the isotropic to a nematic phase with quasi-long-range orientational order upon increasing the density. This phase transition is intrinsically two dimensional and of the Kosterlitz-Thouless type. The effective two-dimensional density at which this transition occurs increases with plate separation. We qualitatively compare some of our results with experiments where microtubules are confined in a thin slit, which gave the original inspiration for this work.
We present a model for the combined nematic and `smectic or stripe-like orders seen in recent scanning tunneling microscopy (STM) experiments in cuprates. We model the stripe order as an electronic charge density wave with associated Peierls distortion -- a `Pomeranchuk wave. Disorder restricts this primary order to nanoscale domains, while secondary coupling to strain generates nematic order with considerably longer range.
In a quenched mesoscopic fluid, modelling transport processes at high densities, we perform computer simulations of the single particle energy autocorrelation function C_e(t), which is essentially a return probability. This is done to test the predictions for power law tails, obtained from mode coupling theory. We study both off and on-lattice systems in one- and two-dimensions. The predicted long time tail ~ t^{-d/2} is in excellent agreement with the results of computer simulations. We also account for finite size effects, such that smaller systems are fully covered by the present theory as well.
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