A coarse-grained model, with three sets of effective pair potentials for 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) ionic liquid, is introduced and used to study the structural and dynamical properties over extended length and time scales. Three sets of effective pair potentials between coarse-grained beads are obtained using the Newton Inversion and the Iterative Boltzmann I...

In multi-resolution simulations, different system components are simultaneously modeled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is needed in the active site to capture the chemistry of ligand binding. Global properties of the rest of the protein also play an essential role, determining th...

The influence of the membrane on transmembrane proteins is central to a number of biological phenomena, notably the gating of stretch activated ion channels. Conversely, membrane proteins can influence the bilayer, leading to the stabilization of particular membrane shapes, topological changes that occur during vesicle fission and fusion, and shape-dependent protein aggregation. Continuum elast...

A hierarchical procedure bridging the gap between atomistic and mesoscopic simulations for materials design is presented. A dissipative particle dynamics (DPD) is adopted for a mesoscopic simulation technique. In this method, a molecular structure is represented using a coarse-grained model, connecting soft spherical particles that correspond to a group of several atoms. The interaction paramet...

Biological membranes deform in response to resident proteins leading to a coupling between membrane shape and protein localization. Additionally, the membrane influences the function of membrane proteins. Here we review contributions to this field from continuum elastic membrane models focusing on the class of models that couple the protein to the membrane. While it has been argued that continu...

Dislocation mediated plasticity in the α phase of the energetic molecular crystal cyclotrimethylene trinitramine (RDX) was investigated using a combination of atomistic simulations and the Peierls-Nabarro (PN) model. A detailed investigation of core structures and dislocation Peierls stress was conducted using athermal atomistic simulations at atmospheric pressure to determine the active slip s...

We present a comparison of the predictions of atomistic and continuum models for the sintering of pairs of near-square two-dimensional nanoclusters adsorbed on the ͑100͒ surface in fcc metal homoepitaxial systems. Mass transport underlying these processes is dominated by periphery diffusion ͑PD͒ of adatoms along the edge of the clusters. A Mullins-type continuum model for cluster evolution incorpor...

The kinetics of stressed solid-phase epitaxial growth (SPEG), also referred to as solid-phase epitaxy, solidphase epitaxial regrowth, solid-phase epitaxial recrystallization, and solid-phase epitaxial crystallization, of amorphous (a) silicon (Si) created via ion-implantation are reviewed. The effects of hydrostatic, in-plane uniaxial, and normal uniaxial compressive stress on SPEG kinetics are...

I consider a simple linear principal-agent model with one principal and two agents and explore the rationality and efficiency of endogenous status concerns on the part of the agents. Following CasadesusMasanell (2004), I assume that status concerns have no real utility value and posit that status concerns are chosen to maximise only material utility. First, I find that status concerns cannot im...

We use an island dynamics model for heteroepitaxial growth to study the narrowing and sharpening of the island-size distribution as a function of the strain in the submonolayer growth regime. Our island dynamics model is coupled to an elastic model that is based on atomistic harmonic interactions. The elastic equations are solved self-consistently at every time step during the simulation for th...