Computing the volume enclosed by a periodic surface and its variation to model a follower pressure
Tipus de documentArticle
Condicions d'accésAccés obert
Projecte de la Comissió EuropeaPredictive models and simulations in nano- and biomolecular mechanics: a multiscale approach (EC-FP7-240487)
In modeling and numerically implementing a follower pressure in a geometrically nonlinear setting, one needs to compute the volume enclosed by a surface and its variation. For closed surfaces, the volume can be expressed as a surface integral invoking the divergence theorem. For periodic systems, widely used in computational physics and materials science, the enclosed volume calculation and its variation is more delicate and has not been examined before. Here, we develop simple expressions involving integrals on the surface, on its boundary lines, and point contributions. We consider two specific situations, a periodic tubular surface and a doubly periodic surface enclosing a volume with a nearby planar substrate, which are useful to model systems such as pressurized carbon nanotubes, supported lipid bilayers or graphene. We provide a set of numerical examples, which show that the familiar surface integral term alone leads to an incorrect volume evaluation and spurious forces at the periodic boundaries.
CitacióRahimi, M.; Zhang, K.; Arroyo, M. Computing the volume enclosed by a periodic surface and its variation to model a follower pressure. "Computational Mechanics", 01 Març 2015, vol. 55, núm. 3, p. 519-525.
Versió de l'editorhttp://link.springer.com/article/10.1007%2Fs00466-014-1119-9