Influence of Lattice Defects on Trans-Oligoene Substructure Formation in Graphene.

The photochemical reaction of iodine and graphene induces strong new Raman modes due to the formation of trans-oligoene substructures in graphene domains. This unique reactivity was demonstrated before on defect-free graphene, however leaving the influence of e. g.

Evidence for Trans-Oligoene Chain Formation in Graphene Induced by Iodine.

Functionalization of pristine graphene by hydrogen and fluorine is well studied, resulting in graphane and fluorographene structures. In contrast, functionalization of pristine graphene with iodine has not been reported. Here, the functionalization of graphene with iodine using photochemical activation is presented, which is thermally reversible at 400 °C.

Ab Initio Derived Classical Force Field for Molecular Dynamics Simulations of ZnO Surfaces in Biological Environment.

Zinc oxide nanostructures are used in an ever increasing line of applications in technology and biomedical fields. This requires a detailed understanding of the phenomena that occur at the surface particularly in aqueous environments and in contact with biomolecules. In this work, we used ab initio molecular dynamics (AIMD) simulations to determine structural details of ZnO surfaces in water and to develop a general and transferable classical force field for hydrated ZnO surfaces.

Phase equilibrium, dynamics and rheology of phospholipid-ethanol mixtures: a combined molecular dynamics, NMR and viscometry study.

Binary mixtures of ethanol and phospholipids DOPC and DOPE have been investigated in a composition range relevant for topical drug delivery applications. This was done using a combined computer simulation and experimental approach where molecular dynamics simulations of ethanol-lipid mixtures with different compositions were performed. Several key properties including diffusion coefficients, longitudinal relaxation times, and shear viscosity were computed.

Water structure, dynamics and reactivity on a TiO-nanoparticle surface: new insights from molecular dynamics.

Water structure, dynamics and reactivity at the surface of a small TiO-nanoparticle fully immersed in water was investigated by an molecular dynamics simulation. Several modes of water binding were identified by assigning each atom to an atom type, representing a distinct chemical environment in the ensemble, and then computing radial distribution functions between the atom types. Surface reactivity was investigated by monitoring how populations of atom types change during the simulation.