The deformable stochastic boundary method developed previously for &eating simple hquids without periodic bounky conditions., is extended to the ST:! model of water. The method is illustrated by a molecular dynamics simulation of a sphere containing 98 water molecules. Comparison with the results of
Pressure-transmitting boundary conditions for molecular-dynamics simulations
✍ Scribed by Carsten Schäfer; Herbert M. Urbassek; Leonid V. Zhigilei; Barbara J. Garrison
- Book ID
- 117626675
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 188 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0927-0256
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📜 SIMILAR VOLUMES
With the goal of minimizing the domain size for molecular dynamics (MD) simulations, we develop a new class of absorbing boundary conditions (ABCs) that mimic the phonon absorption properties of an unbounded exterior. The proposed MD-ABCs are extensions of perfectly matched discrete layers (PMDLs),
We prcscnl and dlustratc a s~mplc approach for carrying oul molecular dynamics sirnulal~ons sugcct IO slocha$r~c boundary condlllons. hfclhods of this Iypc arc cvpcclcd to bc useful m the study of chcmuxl rcactlons and olhcr Ioc~Iued proccsscs m dense mcdla.