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

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
นักวิจัย : Prusty, Manamohan , Leaw, Jianing , Chong, Shan Shang , Cheong, Siew Ann
คำค้น : -
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2554
อ้างอิง : Prusty, M., Leaw, J., Chong, S. S., & Cheong, S. A. (2012). Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems. Computer physics communications, 183(3), 486-496. , 0010-4655 , http://hdl.handle.net/10220/13139 , http://dx.doi.org/10.1016/j.cpc.2011.11.004
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : Computer physics communications
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

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 sufficient statistics are collected, we remove the PBC and turn on the SBC. In the SBC simulations, we allow particles leaving the system to be truly ejected from the simulation, and randomly inject particles at the boundaries by resampling from the injection/ejection statistics collected from the current or previous simulations. With the SBC, we can measure thermodynamic quantities within the grand canonical ensemble, based on the particle number and energy fluctuations. To demonstrate how useful the SBC algorithm is, we simulated a hard disk gas and measured the pair distribution function, the compressibility and the specific heat, comparing them against literature values.

บรรณานุกรม :
Prusty, Manamohan , Leaw, Jianing , Chong, Shan Shang , Cheong, Siew Ann . (2554). Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Prusty, Manamohan , Leaw, Jianing , Chong, Shan Shang , Cheong, Siew Ann . 2554. "Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Prusty, Manamohan , Leaw, Jianing , Chong, Shan Shang , Cheong, Siew Ann . "Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2554. Print.
Prusty, Manamohan , Leaw, Jianing , Chong, Shan Shang , Cheong, Siew Ann . Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2554.