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This work further investigates an aspect of the phase behavior of hard circular arcs, whose phase diagram has been recently calculated by Monte Carlo numerical simulations: the non-nematicity of the filamentary phase that hard minor…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…
We use monomer-resolved numerical simulations to study the positional and orientational structure of a dense dendrimer solution, focusing on the effects of dendrimers' prolate shape and deformability on the short-range order. Our results…
We present a lattice Boltzmann algorithm for liquid crystal hydrodynamics. The coupling between the tensor order parameter and the flow is treated consistently allowing investigation of a wide range of non-Newtonian flow behavior. We…
Monte Carlo simulations of coarse-grained polymers provide a useful tool to deepen the understanding of conformational and statistical properties of polymers both in physical as well as in biological systems. In this study we sample compact…
The effect of surface roughness on the structure of liquid crystalline fluids near solid substrates is studied by Monte Carlo simulations. The liquid crystal is modelled as a fluid of soft ellipsoidal molecules and the substrate is modelled…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
We develop a lattice model for the splay flexoelectric effect in nematic liquid crystals. In this model, each lattice site has a spin representing the local molecular orientation, and the interaction between neighboring spins represents…
Due to the complex characteristics of bottle-brush polymers, it became a challenge to develop an efficient algorithm for studying such macromolecules under various solvent conditions or some constraints in the space by using computer…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
We perform Dynamic Monte Carlo simulations to investigate the equilibrium dynamics of hard colloidal cuboids in oblate and prolate nematic liquid crystals. In particular, we characterise the particles' diffusion along the nematic director…
The structure of a molecular liquid, in both the nematic liquid crystalline and isotropic phases, around a cylindrical macroparticle, is studied using density functional theory. In the nematic phase the structure of the fluid is highly…
Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds, that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their…
Confinement is a versatile and well-established tool to study the properties of polymers either to understand biological processes or to develop new nano-biomaterials. We investigate the conformations of a semiflexible polymer ring in weak…
We formulate the dynamical theory of nematic polymers, starting from a microscopic Poisson bracket approach. We find that the Poisson bracket between the nematic director and momentum depends on the (Maier-Saupe) order parameter of the…
We study a soliton in an optical lattice holding bosonic atoms quantum mechanically using both an exact numerical solution and quantum Monte Carlo simulations. The computation of the state is combined with an explicit account of the…
Molecular dynamics simulations of selected members of the cyano-biphenyl series of dimers (CBnCB) have been set up using atomistic detail interactions among intermolecular pairs of united atoms and allowing fully for the flexibility of the…
We adapt Vertex models to understand the physical origin of the formation of long-range ordered structures in repulsive soft particles. The model incorporates contributions from the volume and surface area of each particle. Sampling using…
We map out the solid-state morphologies formed by model soft-pearl-necklace polymers as a function of bending stiffness $k_b$ spanning the range from fully flexible to rodlike chains. The ratio of Kuhn length to bead diameter ($l_K/r_0$)…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…