Chapter

# Monte Carlo Study of the Isotropic-Nematic Interface in Suspensions of Spherocylinders

DOI: 10.1007/978-3-540-32640-3_21

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**ABSTRACT:**Preface; 1. Introduction; 2. Some necessary background; 3. Simple sampling Monte Carlo methods; 4. Importance sampling Monte Carlo methods; 5. More on importance sampling Monte Carlo methods of lattice systems; 6. Off-lattice models; 7. Reweighting methods; 8. Quantum Monte Carlo methods; 9. Monte Carlo renormalization group methods; 10. Non-equilibrium and irreversible processes; 11. Lattice gauge models: a brief introduction; 12. A brief review of other methods of computer simulation; 13. Monte Carlo simulations at the periphery of physics and beyond; 14. Monte Carlo studies of biological molecules; 15. Outlook; Appendix; Index.2. 01/2005; Cambridge University Press. - [Show abstract] [Hide abstract]

**ABSTRACT:**We present a novel method to derive liquid-gas coexisting densities, rho(+/-)(T), from grand canonical simulations (without knowledge of T(c) or criticality class). The minima of Q(L) identical with <m(2)>(2)(L)/<m(4)>(L) in an LxLxL box with m=rho- (L) are used to generate recursively an unbiased universal finite-size scaling function. Monte Carlo data for a hard-core square-well fluid and for the restricted primitive model electrolyte yield rho(+/-) to +/-1%-2% of rho(c) down to 1 part in 10(4)-10(3) of T(c) (and confirm well Ising character). Pressure mixing in the scaling fields is unequivocally revealed and indicates Yang-Yang ratios R(mu)=-0.04(4) and 0.2(6) for the two models, respectively.Physical Review Letters 08/2003; 91(6):065701. · 7.73 Impact Factor - [Show abstract] [Hide abstract]

**ABSTRACT:**We present results of a simulation study of a fluid of hard spherocylinders with a length-to-diameter ratio of 15 in contact with a planar hard wall and confined by two parallel hard walls. A Monte Carlo method is developed for simulating fluids in contact with a single wall. Using this method, we find a transition from a uniaxial to a biaxial surface phase, followed, at larger bulk densities, by the formation of a thick nematic film, with the director parallel to the wall, at the wall-isotropic fluid interface. As the density far from the wall cb approaches the value at bulk isotropic-nematic coexistence cI, the thickness of the nematic film appears to increase as -ln(cI-cb). For a fluid confined by two parallel hard walls, a first-order capillary nematization transition is found. The phase equilibria are determined by Gibbs ensemble Monte Carlo simulations for several wall separations. The difference in the coexisting densities of the capillary condensed nematic and isotropic phases becomes smaller upon decreasing the wall separation, and no capillary nematization transition is found when the wall separation is smaller than about twice the length of the spherocylinders. These features imply that the capillary nematization transition ends in a capillary critical point at a critical wall separation. Our simulation results are fully consistent with the findings of our recent theoretical study of the Zwanzig model for a hard-rod fluid.Physical Review E 06/2001; 63(5 Pt 1):051703. · 2.33 Impact Factor

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