Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems

• Main Authors: Prusty, Manamohan, Leaw, Jianing, Chong, Shan Shang, Cheong, Siew Ann
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Online Access: https://hdl.handle.net/10356/97011; http://hdl.handle.net/10220/13139
• Institution: Nanyang Technological University

In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of injection/ejection events in periodic boundary conditions (PBC). Once suffici...