Related papers: Novel morphologies for laterally decorated metapar…
Hierarchical materials in the natural world are often made through the self-assembly of amphiphilic molecules. Achieving similar structural complexity in synthetic materials requires understanding how various molecular parameters affect…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al.,…
Free-standing carbon nanomembranes (CNM) with molecular thickness and macroscopic size are fascinating objects both for fundamental reasons and for applications in nanotechnology. Although being made from simple and identical precursors…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
Recent liquid-crystalline (LC) research is focused on structurally new molecular systems distinct from simple nematic or smectic phases. Sophisticated molecular shape may reveal structural complexity, combining helicity and polarity.…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
We report a novel kind of dodecagonal quasicrystal that has so far never been observed, nor theoretically predicted. It is composed of axially stacked hexagonal particle layers, with 12-fold rotational symmetry induced by 30 degrees…
We develop a mesoscopic lattice model to study the morphology formation in interacting ternary mixtures with evaporation of one component. As concrete application of our model, we wish to capture morphologies as they are typically arising…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
We explore the phase behavior and structure of orthogonal smectic liquid crystals consisting of bent-core molecules (BCMs) by means of Monte Carlo molecular simulations. A simple athermal molecular model is introduced that describes the…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
Intermolecular interactions are crucial in determining the morphology of solution-processed semiconducting polymer thin films. However, these random interactions often lead to disordered or short-range ordered structures. Achieving…
In metal nanoparticles (NPs) supracrystals, the metallic core provides some key properties, e.g. magnetization, plasmonic response or conductivity, with the ligand molecules giving rise to others like solubility, assembly or interaction…
Combining topology and plasmonics paradigms in nanocolloidal systems may enable new means of pre-engineering desired composite material properties. Here we design and realize orientationally ordered assemblies of noble metal nanoparticles…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
We report the discovery of a mixed orientational structure in the quasi-one-dimensional fluid of hard non-spherical bodies with the exact calculation of the thermodynamic and structural quantities using the transfer operator method. The…