MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows

Autor:	Borg, Matthew Karl, Nicholls, William, Reese, Jason
Jazyk:	angličtina
Rok vydání:	2010
Předmět:	QC176 TJ
Popis:	We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::411e7aea237b34c2073037237a8eee4e https://strathprints.strath.ac.uk/32105/1/Reese_JM_Pure_MD_boundary_conditions_for_pressure_gradient_flows_Nano_mixing_and_nano_droplet_deformation_in_extensional_flows_2011.pdf Zobrazit plný text záznamu