A Vectorized Algorithm for Molecular Dynamics of Short Range Interacting Particles

We report on a lattice based algorithm, completely vectorized for molecular dynamics simulations. Its algorithmic complexity is of the order O(N), where $N$ is the number of particles. The algorithm works very effectively when the particles have short range interaction, but it is applicable to each kind of interaction. The code was tested on a Cray ymp el in a simulation of flowing granular material.Comment: 9 pages, 6 figures, Late

Distributed allocation of mobile sensing swarms in gyre flows

We address the synthesis of distributed control policies to enable a swarm of homogeneous mobile sensors to maintain a desired spatial distribution in a geophysical flow environment, or workspace. In this article, we assume the mobile sensors (or robots) have a "map" of the environment denoting the locations of the Lagrangian coherent structures or LCS boundaries. Based on this information, we design agent-level hybrid control policies that leverage the surrounding fluid dynamics and inherent environmental noise to enable the team to maintain a desired distribution in the workspace. We establish the stability properties of the ensemble dynamics of the distributed control policies. Since realistic quasi-geostrophic ocean models predict double-gyre flow solutions, we use a wind-driven multi-gyre flow model to verify the feasibility of the proposed distributed control strategy and compare the proposed control strategy with a baseline deterministic allocation strategy. Lastly, we validate the control strategy using actual flow data obtained by our coherent structure experimental testbed.Comment: 10 pages, 14 Figures, added reference

Modelling shared space users via rule-based social force model

The promotion of space sharing in order to raise the quality of community living and safety of street surroundings is increasingly accepted feature of modern urban design. In this context, the development of a shared space simulation tool is essential in helping determine whether particular shared space schemes are suitable alternatives to traditional street layouts. A simulation tool that enables urban designers to visualise pedestrians and cars trajectories, extract flow and density relation in a new shared space design and achieve solutions for optimal design features before implementation. This paper presents a three-layered microscopic mathematical model which is capable of representing the behaviour of pedestrians and vehicles in shared space layouts and it is implemented in a traffic simulation tool. The top layer calculates route maps based on static obstacles in the environment. It plans the shortest path towards agents' respective destinations by generating one or more intermediate targets. In the second layer, the Social Force Model (SFM) is modified and extended for mixed traffic to produce feasible trajectories. Since vehicle movements are not as flexible as pedestrian movements, velocity angle constraints are included for vehicles. The conflicts described in the third layer are resolved by rule-based constraints for shared space users. An optimisation algorithm is applied to determine the interaction parameters of the force-based model for shared space users using empirical data. This new three-layer microscopic model can be used to simulate shared space environments and assess, for example, new street designs

Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries

We present a new parallelised controller for steering an arbitrary geometric region of a molecular dynamics (MD) simulation towards a desired thermodynamic and hydrodynamic state. We show that the controllers may be applied anywhere in the domain to set accurately an initial MD state, or solely at boundary regions to prescribe non-periodic boundary conditions (PBCs) in MD simulations. The mean molecular structure and velocity autocorrelation function remain unchanged (when sampled a few molecular diameters away from the constrained region) when compared with those distributions measured using PBCs. To demonstrate the capability of our new controllers, we apply them as non-PBCs in parallel to a complex MD mixing nano-channel and in a hybrid MD continuum simulation with a complex coupling region. The controller methodology is easily extendable to polyatomic MD fluids

Computing motion in the primate's visual system

Computing motion on the basis of the time-varying image intensity is a difficult problem for both artificial and biological vision systems. We will show how one well-known gradient-based computer algorithm for estimating visual motion can be implemented within the primate's visual system. This relaxation algorithm computes the optical flow field by minimizing a variational functional of a form commonly encountered in early vision, and is performed in two steps. In the first stage, local motion is computed, while in the second stage spatial integration occurs. Neurons in the second stage represent the optical flow field via a population-coding scheme, such that the vector sum of all neurons at each location codes for the direction and magnitude of the velocity at that location. The resulting network maps onto the magnocellular pathway of the primate visual system, in particular onto cells in the primary visual cortex (V1) as well as onto cells in the middle temporal area (MT). Our algorithm mimics a number of psychophysical phenomena and illusions (perception of coherent plaids, motion capture, motion coherence) as well as electrophysiological recordings. Thus, a single unifying principle ‘the final optical flow should be as smooth as possible’ (except at isolated motion discontinuities) explains a large number of phenomena and links single-cell behavior with perception and computational theory