Improved Fast Time Reversible Algorithm and Its Applications to Large-Scale Simulation of Ice

DOI

10.2991/msam-15.2015.46How to use a DOI?

Keywords

simulation algorithm; rigid body; rotation; time reversible; molecular dynamics; quasi liquid layer

Abstract

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.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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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
BT  - Proceedings of the 2015 International Conference on Modeling, Simulation and Applied Mathematics
PB  - Atlantis Press
SP  - 205
EP  - 208
SN  - 1951-6851
UR  - https://doi.org/10.2991/msam-15.2015.46
DO  - 10.2991/msam-15.2015.46
ID  - Kajima2015/08
ER  -