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Abstract: Several physical systems in condensed matter have been modeled approximatingtheir constituent particles as hard objects. The hard spheres model has beenindeed one of the cornerstones of the computational and theoretical descriptionin condensed matter. The next level of description is to consider particles asrigid objects of generic shape, which would enrich the possible phenomenologyenormously. This kind of modeling will prove to be interesting in all thosesituations in which steric effects play a relevant role. These include biology,soft matter, granular materials and molecular systems. With a view todeveloping a general recipe for event-driven Molecular Dynamics simulations ofhard rigid bodies, two algorithms for calculating the distance between twoconvex hard rigid bodies and the contact time of two colliding hard rigidbodies solving a non-linear set of equations will be described. Building onthese two methods, an event-driven molecular dynamics algorithm for simulatingsystems of convex hard rigid bodies will be developed and illustrated indetails. In order to optimize the collision detection between very elongatedhard rigid bodies, a novel nearest-neighbor list method based on an orientedbounding box will be introduced and fully explained. Efficiency and performanceof the new algorithm proposed will be extensively tested for uniaxial hardellipsoids and superquadrics. Finally applications in various scientific fieldswill be reported and discussed.



Autor: Cristiano De Michele

Fuente: https://arxiv.org/







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