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Polyhedral nanocrystals are building blocks for nanostructured materials that find applications in catalysis and plasmonics. Synthesis efforts and self-assembly experiments have been assisted by computer simulations that predict phase…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
We study structural phase transition of polymer-grafted colloidal particles by Monte Carlo simulations on hard spherical particles. The interaction potential, which has a weak repulsive step outside the hard core, was validated with use of…
We develop an energetic model that captures the twisting behavior of spindle-shaped polymer microparticles with nematic ordering, which display remarkably different twisting behavior to ordinary nematics confined to spindles. We have…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
In vivo and in vitro systems of cells and extra-cellular matrix (ECM) systems are well known to form ordered patterns of orientationally aligned fibers. Here, we interpret them as active analogs of the (disordered) isotropic to the…
Molecular anisotropy plays an important role in the glass transition of a liquid. Recently, a novel bulk glass state has been discovered by optical microscopy experiments on suspensions of ellipsoidal colloids. 'Liquid glass' is a…
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…
Multiblock copolymer chains in implicit nonselective solvents are studied by Monte Carlo method which employs a parallel tempering algorithm. Chains consisting of 120 $A$ and 120 $B$ monomers, arranged in three distinct microarchitectures:…
Liquid crystals can self-organize into a layered smectic phase. While the smectic layers are typically straight forming a lamellar pattern in bulk, external confinement may drastically distort the layers due to the boundary conditions…
Due to elastic anisotropy, two-dimensional patterning of substrates can promote weak azimuthal alignment of adjacent nematic liquid crystals. Here, we consider how such alignment can be achieved using a periodic square lattice of circular…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
This paper reviews the research work on the liquid crystalline (LC) polymer vesicles (polymersomes), where the thermotropic nematic and smectic phases are displayed in the lyotropic bilayer polymer membrane. LC polymersomes possess the…
The emergence of long-range spatiotemporal order from intrinsic chaos is a central challenge in far-from-equilibrium physics. In active fluids, such as cytoskeletal networks driving cellular motion, self-generated flows typically produce…
We study the stability of inhomogeneous liquid crystalline states in systems of monodisperse, stiff, charged rods. By means of a bifurcation analysis applied to the Onsager free energy for charged rods in strongly nematic states, we…
Linear polymers and other connected "line liquids" exhibit a coupling between density and equilibrium nematic order on the macroscopic level that gives rise to a Meyer-de Gennes vectorial conservation law. Nevertheless, isotropic linear…
Rod-shaped colloids with attractive tips can form linear aggregates that may subsequently undergo hierarchical self-assembly into nematic fluids. Inspired by recent modelling efforts on chromonic liquid crystals, composed of discotic…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…
The dynamics of star polymers has been investigated via extensive Molecular- and Brownian Dynamics simulations for a large range of functionality $f$ and packing fraction $\eta$. The calculated isodiffusivity curves display both minima and…