Vesicle-like assemblies of ligand-stabilized nanoparticles with controllable membrane composition and properties.

Here, we report that nanoparticles modified with simple end-functionalized alkyl thiol ligands show interesting directional self-assembly behavior and can act as an effective surfactant to encapsulate other functional molecules and nanoparticles. Gold nanoparticles modified with the mixture of alkyl thiols and hydroxyl-terminated alkyl thiols organize into unique vesicle-like structures with controllable membrane thicknesses. Molecular dynamics simulations showed that the ligand segregation and the edge-to-edge ligand binding are responsible for the two-dimensional assembly formation.

Droplet formation and growth inside a polymer network: A molecular dynamics simulation study.

We present a molecular dynamics simulation study that focuses on the formation and growth of nanoscale droplets inside polymer networks. Droplet formation and growth are investigated by the liquid-vapor phase separation of a dilute Lennard-Jones (LJ) fluid inside regularly crosslinked, polymer networks with varying mesh sizes. In a polymer network with small mesh sizes, droplet formation can be suppressed, the extent of which is dependent on the attraction strength between the LJ particles.

In-layer stacking competition during ice growth.

When ice grows, the growth rates are unequal [corrected] along different growth directions and some layers contain planar defective regions. With the aim of helping to understand these phenomena, we report the molecular dynamics simulations of ice growth on the basal and prismatic faces of initial hexagonal ice, using the TIP5P-E water model. By presenting the time evolution of the two-dimensional density profiles of water molecules in each layer and the kinetics of layer formation during ice growth at the temperature of 11 K supercooling, we show that two forms of ice arrangements, hexagonal and cubic, develop competitively within the same ice layer on the basal face, whereas such in-layer stacking-competition is insignificant on the prismatic face.

Understanding anisotropic growth behavior of hexagonal ice on a molecular scale: a molecular dynamics simulation study.

Although distinct growth behaviors on different faces of hexagonal ice have long been suggested, their understanding on a molecular scale has been hampered due to experimental difficulties near interfaces. We present a molecular dynamics simulation study to unravel the molecular origin of anisotropy in the growth kinetics of hexagonal ice by visualizing the formation of transient water structures in the growing ice interface. During ice growth, the formation of transient structures and their rearrangement to the final ice configuration are observed irrespective of growth direction.