Related papers: Novel morphologies for laterally decorated metapar…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
A computational study of morphological instabilities of a two-dimensional nematic front under directional growth was performed using a Landau-de Gennes type quadrupolar tensor order parameter model for the first-order isotropic/nematic…
Designing metamaterials with the required band structure, topology and chirality using nano-fabrication technology revolutionises modern science and impacts daily life. The approach of this work is, however, different. We take a periodic…
Colloidal interactions in nematic liquid crystals can be described as interactions between elastic multipoles that depend on particle shape, topology, chirality, boundary conditions and induced topological defects. Here, we describe a…
Disordered hyperuniform (DHU) systems are recently discovered exotic states of matter, where (normalized) large-scale density fluctuations are completely suppressed as in crystals, even though the systems are isotropic and lack conventional…
Simple models based on isotropic interparticle attractions often fail to capture experimentally observed structures of colloidal gels formed through spinodal decomposition and subsequent arrest: the resulting gels are typically denser and…
Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
Quasicrystals (QCs) are a class of aperiodic ordered structures that emerge in various systems, from metallic alloys to soft matter and driven non-equilibrium systems. Within a mesoscale theory based on slowly-varying complex amplitudes for…
The non-equilibrium structural and dynamical properties of a semiflexible polymer confined in a cylindrical microchannel and exposed to a Poiseuille flow is studied by mesoscale hydrodynamic simulations. For a polymer with a length half of…
Colloidal molecules are designed to mimic their molecular analogues through their anisotropic shape and interactions. However, current experimental realizations are missing the structural flexibility present in real molecules thereby…
A series of non-symmetric dimers were synthesised containing either cyanobiphenyl or difluoroterphenyl moieties on one side and a range of long, short, bent, polar or apolar mesogens on the other side of the molecules. The dielectric…
Based on a novel concept of multiplicative multiscale decomposition, we have derived a multiscale micromorphic molecular dynamics (MMMD)to extent the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and macroscale. The…
Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological…
Mesogenic materials, quinoxaline derivatives with semi-flexible cores, are reported to form new type of 3D columnar structure with large crystallographic unit cell and Fddd symmetry below columnar hexagonal phase. The 3D columnar structure…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
The conditions of the chromosomes inside the nucleus in the Rabl configuration have been modelled as self-avoiding polymer chains under restraining conditions. To ensure that the chromosomes remain stretched out and lined up, we fixed their…
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…