Improved Fast Time Reversible Algorithm and Its Applications to Large-Scale Simulation of Ice
Yasuhiro Kajima, Shuji Ogata
Available Online August 2015.
- https://doi.org/10.2991/msam-15.2015.46How to use a DOI?
- simulation algorithm; rigid body; rotation; time reversible; molecular dynamics; quasi liquid layer
- A time-reversible algorithm for the rotation of rigid body in the quaternion representation named “Improved Fast Time-reversible algorithm (IFT)” is proposed. In a preceding paper, we have proposed “Fast Time-reversible algorithm (FT)” that is not only time reversible but also conserves the total energy well and one of the simplest time reversible ones. However, the algorithm involves a square root, which yields the risk of computer crash at extreme high temperatures. The IFT gets rid of the risk of crash and the stability is no less than the Fast Time-reversible algorithm. The IFT can be used more widely than FT. We also introduce some results concerning quasi liquid layer obtained from large-scale simulations. The simulations were performed by the use of IFT algorithm.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
TY - CONF AU - Yasuhiro Kajima AU - Shuji Ogata PY - 2015/08 DA - 2015/08 TI - Improved Fast Time Reversible Algorithm and Its Applications to Large-Scale Simulation of Ice PB - Atlantis Press SP - 205 EP - 208 SN - 1951-6851 UR - https://doi.org/10.2991/msam-15.2015.46 DO - https://doi.org/10.2991/msam-15.2015.46 ID - Kajima2015/08 ER -