The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation of a rod are restricted to discrete values) as well as in an off-lattice model featuring spherocylinders with continuous positional and orientational degrees of freedom. Both models are treated using density functional theory and Monte Carlo simulations. Upon increasing the density of rods in the monolayer, there is a continuous ordering of the rods along the monolayer normal ("standing up" transition). The continuous transition also persists in the case of an external potential which favors flat-lying rods in the monolayer. This behavior is found in both the lattice and the continuum models. For the lattice model, we find very good agreement between the results from the specific DFT used (lattice fundamental measure theory) and simulations. The properties of lattice fundamental measure theory are further illustrated by the phase diagrams of bulk hard rods in two and three dimensions. Published by AIP Publishing. [http://dx

Using grand-canonical Monte Carlo (GCMC) simulations, we investigate the isotropic-nematic phase transition for hard rods of size L×1×1 on a three-dimensional cubic lattice. We observe such a transition for L≥6. For L=6, the nematic state has a negative order parameter, reflecting the co-occurrence of two dominating orientations. For L≥7, the nematic state has a positive order parameter, corresponding to the dominance of one orientation. We investigate rod lengths up to L=25 and find evidence for a very weakly first-order isotropic-nematic transition, while we cannot completely rule out a second-order transition. It was not possible to detect a density jump at the transition, despite using large systems containing several 10^{5} particles. The probability density distributions P(Q) from the GCMC simulations near the transition are very broad, pointing to strong fluctuations. Our results complement earlier results on the demixing (pseudonematic) transition for an equivalent system in two dimensions, which is presumably of Ising type and occurs for L≥7. We compare our results to lattice fundamental measure theory (FMT) and find that FMT strongly overestimates nematic order and consequently predicts a strong first-order transition. The rod packing fraction of the nematic coexisting states, however, agree reasonably well between FMT and GCMC.

Growth of hard-rod monolayers via deposition is studied in a lattice model using rods with discrete orientations and in a continuum model with hard spherocylinders. The lattice model is treated with kinetic Monte Carlo simulations and dynamic density functional theory while the continuum model is studied by dynamic Monte Carlo simulations equivalent to diffusive dynamics. The evolution of nematic order (excess of upright particles, "standing-up" transition) is an entropic effect and is mainly governed by the equilibrium solution, rendering a continuous transition [Paper I, M. Oettel et al., J. Chem. Phys. 145, 074902 (2016)]. Strong non-equilibrium effects (e.g., a noticeable dependence on the ratio of rates for translational and rotational moves) are found for attractive substrate potentials favoring lying rods. Results from the lattice and the continuum models agree qualitatively if the relevant characteristic times for diffusion, relaxation of nematic order, and deposition are matched properly. Applicability of these monolayer results to multilayer growth is discussed for a continuum-model realization in three dimensions where spherocylinders are deposited continuously onto a substrate via diffusion. Published by AIP Publishing. [http://dx

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Using grand-canonical Monte Carlo simulations, we investigate the phase diagram of hard rods of length L with additional contact (sticky) attractions on square and cubic lattices. The phase diagram shows a competition between gas-liquid and ordering transitions (which are of demixing type on the square lattice for L ≥ 7 and of nematic type on the cubic lattice for L ≥ 5). On the square lattice, increasing attractions initially lead to a stabilization of the isotropic phase. On the cubic lattice, the nematic transition remains of weak first order upon increasing the attractions.In the vicinity of the gas-liquid transition, the coexistence gap of the nematic transition quickly widens. These features are different from nematic transitions in the continuum. * martin.oettel@uni-tuebingen.de 1 arXiv:1905.05501v2 [cond-mat.soft]