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Register a new userSmectic ordering of parallel hard spherocylinders: An entropy-based Monte Carlo study
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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.
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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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