References of "Dixit, Mohit 50001706"
     in
Bookmark and Share    
Full Text
Peer Reviewed
See detailMonolayers of hard rods on planar substrates. II. Growth
Klopotek, Miriam; Hansen-Goos, Hendrik; Dixit, Mohit UL et al

in Journal of Chemical Physics (2017), 146

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 ... [more ▼]

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. [less ▲]

Detailed reference viewed: 16 (6 UL)
Full Text
Peer Reviewed
See detailMonolayers of hard rods on planar substrates: I. Equilibrium
Oettel, Martin; Klopotek, Miriam; Dixit, Mohit UL et al

in Journal of Chemical Physics (2016), 145

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 ... [more ▼]

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. [less ▲]

Detailed reference viewed: 42 (18 UL)
Full Text
Peer Reviewed
See detailConnectivity percolation in suspensions of attractive square-well spherocylinders
Dixit, Mohit UL; Meyer, Hugues UL; Schilling, Tanja UL

in Physical Review. E : Statistical, Nonlinear, and Soft Matter Physics (2016), (93), 012116

We have studied the connectivity percolation transition in suspensions of attractive square-well spherocylinders by means ofMonte Carlo simulation and connectedness percolation theory. In the 1980s the ... [more ▼]

We have studied the connectivity percolation transition in suspensions of attractive square-well spherocylinders by means ofMonte Carlo simulation and connectedness percolation theory. In the 1980s the percolation threshold of slender fibers has been predicted to scale as the fibers’ inverse aspect ratio [Phys. Rev. B 30, 3933 (1984)]. The main finding of our study is that the attractive spherocylinder system reaches this inverse scaling regime at much lower aspect ratios than found in suspensions of hard spherocylinders. We explain this difference by showing that third virial corrections of the pair connectedness functions, which are responsible for the deviation from the scaling regime, are less important for attractive potentials than for hard particles. [less ▲]

Detailed reference viewed: 77 (34 UL)