Using molecular dynamics simulations of an atomistic water model, we study the interfacial hydrodynamic slippage of water at various hydrophobic surfaces, both organic (silane monolayers) and inorganic (diamondlike and Lennard-Jones models). The measured slip lengths range from nanometers to tens of nanometers. Slip lengths on different surfaces are found to collapse nearly onto a single curve ...

We present a detailed study of a new, optimized coarse-grained (CG) model of polystyrene (PS) and compare it with a recently published one (Harmandaris et al., Macromolecules 2006, 39, 6708). By implementing a different mapping scheme, the new model, augmented with softer nonbonded interactions, better reproduces the local chain conformations and melt packing observed in atomistic simulations o...

Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast laser-induced spin dynamics, exchange bias, and microstructural effects. Here we present the key methods used in atomistic spin models which are then applied to...

Microemulsions are exciting systems that are promising as tuneable self-assembling templating reaction vessels at the nanoscale. Determination of the nano-structure of microemulsions is, however, not trivial, and there are fundamental questions regarding their design. We were able to reproduce experimental data for an important microemulsion system, sodium-AOT-n-heptane-water, using coarse-grai...

Accurate and efficient empirical potential energy models that describe the atomistic interactions between water molecules in the liquid phase are essential for computer simulations of many problems in physics, chemistry, and biology, especially when long length or time scales are important. However, while models with non-polarizable partial charges at four or five sites in a water molecule give...

Porous polypropylene (PP) is commonly used as separator materials for lithium ion batteries (LIB). Its mechanical properties, especially critical for abuse tolerance and durability of LIB, are subject to change in different environments. To capture the mechanical responses of a porous PP separator, its microstructure was mapped into separate atomistic models of bulk crystalline phases and orien...

Obtaining atomistic resolution of drug unbinding from a protein is a much sought-after experimental and computational challenge. We report the unbinding dynamics of the anticancer drug dasatinib from c-Src kinase in full atomistic resolution using enhanced sampling molecular dynamics simulations. We obtain multiple unbinding trajectories and determine a residence time in agreement with experime...