Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
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...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
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| Online Access: | https://hdl.handle.net/10356/97011 http://hdl.handle.net/10220/13139 |
| _version_ | 1811681409564147712 |
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| author | Prusty, Manamohan Leaw, Jianing Chong, Shan Shang Cheong, Siew Ann |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Prusty, Manamohan Leaw, Jianing Chong, Shan Shang Cheong, Siew Ann |
| author_sort | Prusty, Manamohan |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T03:40:29Z |
| format | Journal Article |
| id | ntu-10356/97011 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T03:40:29Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/970112020-03-07T12:37:22Z Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems Prusty, Manamohan Leaw, Jianing Chong, Shan Shang Cheong, Siew Ann School of Physical and Mathematical Sciences 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. 2013-08-15T08:29:50Z 2019-12-06T19:37:53Z 2013-08-15T08:29:50Z 2019-12-06T19:37:53Z 2011 2011 Journal Article 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 https://hdl.handle.net/10356/97011 http://hdl.handle.net/10220/13139 10.1016/j.cpc.2011.11.004 en Computer physics communications |
| spellingShingle | Prusty, Manamohan Leaw, Jianing Chong, Shan Shang Cheong, Siew Ann Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems |
| title | Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems |
| title_full | Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems |
| title_fullStr | Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems |
| title_full_unstemmed | Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems |
| title_short | Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems |
| title_sort | stochastic boundary conditions for grand canonical like molecular dynamics simulations of open systems |
| url | https://hdl.handle.net/10356/97011 http://hdl.handle.net/10220/13139 |
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