DFTB-MD Simulation of Shocked Water Cluster

DOI

10.2991/icamcs-16.2016.64How to use a DOI?

Keywords

multiscale shock technique, water, DFTB, quantum molecular dynamics

Abstract

Relatively efficient and precise quantum molecular dynamics simulations were performed to gain fundamental insights into the mechanisms for the primary detonation process of water under shock wave loading using self-consistent charge density-functional tight binding (SCC-DFTB) calculations combined with the multiscale shock technique (MSST) as well as DFTB+ program conjunct with MSST. We observe that water achieves chemical equilibrium in less than 4ps for all shock conditions studied. What’s more, we make comparison with the experimental results for the Hugoniot pressure and density final states. At last, our simulations show that decomposition occurs through the reversible H2O H++OH- , in agreement with experiment. Therefore, the molecular dynamics method of water under extreme conditions is effective.

Copyright

© 2016, 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  - Hongtao Liu
AU  - Ping Zhou
AU  - Hongjian Li
AU  - Anyang Li
AU  - Yusheng Dou
PY  - 2016/06
DA  - 2016/06
TI  - DFTB-MD Simulation of Shocked Water Cluster
BT  - Proceedings of the 2016 5th International Conference on Advanced Materials and Computer Science
PB  - Atlantis Press
SP  - 302
EP  - 305
SN  - 2352-5401
UR  - https://doi.org/10.2991/icamcs-16.2016.64
DO  - 10.2991/icamcs-16.2016.64
ID  - Liu2016/06
ER  -