Hexagonal convection patterns in atomistically simulated fluids

Molecular dynamics simulation has been used to model pattern formation in three-dimensional Rayleigh--Benard convection at the discrete-particle level. Two examples are considered, one in which an almost perfect array of hexagonally-shaped convection rolls appears, the other a much narrower system that forms a set of linear rolls; both pattern types are familiar from experiment. The nature of the flow within the convection cells and quantitative aspects of the development of the hexagonal planform based on automated polygon subdivision are analyzed. Despite the microscopic scale of the system, relatively large simulations with several million particles and integration timesteps are involved.Comment: 4 pages, 6 figures (color figures have low resolution, high resolution figures available on author's website) Minor changes to text. To appear in PRE (Rapid Comm

Molecular dynamics simulation: a tool for exploration and discovery using simple models

Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome is not always a foregone conclusion. The present survey focuses on several simple model systems that exhibit surprisingly rich emergent behavior, all studied by MD simulation. The examples are taken from the disparate fields of fluid dynamics, granular matter and supramolecular self-assembly. In studies of fluids modeled at the detailed microscopic level using discrete particles, the simulations demonstrate that complex hydrodynamic phenomena in rotating and convecting fluids, the Taylor-Couette and Rayleigh-B\'enard instabilities, can not only be observed within the limited length and time scales accessible to MD, but even quantitative agreement can be achieved. Simulation of highly counterintuitive segregation phenomena in granular mixtures, again using MD methods, but now augmented by forces producing damping and friction, leads to results that resemble experimentally observed axial and radial segregation in the case of a rotating cylinder, and to a novel form of horizontal segregation in a vertically vibrated layer. Finally, when modeling self-assembly processes analogous to the formation of the polyhedral shells that package spherical viruses, simulation of suitably shaped particles reveals the ability to produce complete, error-free assembly, and leads to the important general observation that reversible growth steps contribute to the high yield. While there are limitations to the MD approach, both computational and conceptual, the results offer a tantalizing hint of the kinds of phenomena that can be explored, and what might be discovered when sufficient resources are brought to bear on a problem.Comment: 21 pages, 20 figures (v2 - minor text addition

Simulated three-component granular segregation in a rotating drum

Discrete particle simulations are used to model segregation in granular mixtures of three different particle species in a horizontal rotating drum. Axial band formation is observed, with medium-size particles tending to be located between alternating bands of big and small particles. Partial radial segregation also appears; it precedes the axial segregation and is characterized by an inner core region richer in small particles. Axial bands are seen to merge during the long simulation runs, leading to a coarsening of the band pattern; the relocation of particles involved in one such merging event is examined. Overall, the behavior is similar to experiment and represents a generalization of what occurs in the simpler two-component mixture.Comment: 7 pages, 11 figures (low resolution color figures only; originals at author's website http://www.ph.biu.ac.il/~rapaport/research/granular.html) [revised version contains extra figures

Evaluating cumulative ascent: Mountain biking meets Mandelbrot

The problem of determining total distance ascended during a mountain bike trip is addressed. Altitude measurements are obtained from GPS receivers utilizing both GPS-based and barometric altitude data, with data averaging used to reduce fluctuations. The estimation process is sensitive to the degree of averaging, and is related to the well-known question of determining coastline length. Barometric-based measurements prove more reliable, due to their insensitivity to GPS altitude fluctuations.Comment: 10 pages, 9 figures (v.2: minor revisions

Cluster-resolved dynamic scaling theory and universal corrections for transport on percolating systems

For percolating systems, we propose a universal exponent relation connecting the leading corrections to scaling of the cluster size distribution with the dynamic corrections to the asymptotic transport behaviour at criticality. Our derivation is based on a cluster-resolved scaling theory unifying the scaling of both the cluster size distribution and the dynamics of a random walker. We corroborate our theoretical approach by extensive simulations for a site percolating square lattice and numerically determine both the static and dynamic correction exponents.Comment: 6 pages, 5 figures, 1 tabl

Microscale swimming: The molecular dynamics approach

The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in specifying the swimmer design and its coupling with the surrounding fluid. A series of two-dimensional swimming bodies employing a variety of propulsion mechanisms -- motivated by biological and microrobotic designs -- is investigated, including the use of moving limbs, changing body shapes and fluid jets. The swimming efficiency and the nature of the induced, time-dependent flow fields are found to differ widely among body designs and propulsion mechanisms.Comment: 5 pages, 3 figures (minor changes to text