No abstract

The "weighted ensemble" method, introduced by Huber and Kim ͓Biophys. J. 70, 97 ͑1996͔͒, is one of a handful of rigorous approaches to path sampling of rare events. Expanding earlier discussions, we show that the technique is statistically exact for a wide class of Markovian and non-Markovian dynamics. The derivation is based on standard path-integral ͑path probability͒ ideas, but recasts the weighted-ensemble approach as simple "resampling" in path space. Similar reasoning indicates that arbitrary nonstatic binning procedures, which merely guide the resampling process, are also valid. Numerical examples confirm the claims, including the use of bins which can adaptively find the target state in a simple model.

The dynamics of interfaces where the normal component of an interface velocity is proportional to the curvature is studied. The dynamic structure function due to the motion of random interfaces is shown to satisfy a scaling law. The results are compared with Monte Carlo simulations of the kinetics of the order-disorder transition in a quenched system.

We examine the interaction of a lipid bilayer membrane with a spherical particle in solution using dissipative particle dynamics, with the aim of controlling the passage of foreign objects into and out of vesicles. Parameters are chosen such that there is a favorable adhesive interaction between the membrane and the particle. Under these conditions, the membrane wraps the particle in a process resembling phagocytosis in biological cells. We find that, for a homogeneous membrane with a uniform attraction to the particle, the membrane is unable to fully wrap the particle when the adhesion strength is below a certain value. This is observed even in the limit of zero membrane tension. When the adhesion strength is increased above the threshold value, the membrane fully wraps the particle. However, the wrapped particle remains tethered to the larger membrane. We next consider an adhesive domain, or raft, in an otherwise nonadhesive membrane. We find that, when the particle is wrapped by the raft, the line tension at the raft interface promotes fission, allowing the wrapped particle to detach from the larger membrane. This mechanism could be used to allow particles to cross a vesicle membrane.

A mesoscopic or coarse-grained approach is presented to study thermocapillary induced flows. An order parameter representation of a two-phase binary fluid is used in which the interfacial region separating the phases naturally occupies a transition zone of small width. The order parameter satisfies the Cahn-Hilliard equation with advective transport. A modified NavierStokes equation that incorporates an explicit coupling to the order parameter field governs fluid flow. It reduces, in the limit of an infinitely thin interface, to the Navier-Stokes equation within the bulk phases and to two interfacial forces: a normal capillary force proportional to the surface tension and the mean curvature of the surface, and a tangential force proportional to the tangential derivative of the surface tension. The method is illustrated in two cases: thermo-capillary migration of drops and phase separation via spinodal decomposition, both in an externally imposed temperature gradient.