First principles molecular dynamics study of filled ice hydrogen hydrate

• Main Authors: Zhang, Jingyun, Kuo, Jer-Lai, Iitaka, Toshiaki
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2014
• Subjects: DRNTU::Science::Chemistry::Analytical chemistry::Gas analysis
• Online Access: https://hdl.handle.net/10356/101769; http://hdl.handle.net/10220/18805
• Institution: Nanyang Technological University

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported “cubic” structure is unstable at low temperature and/or high pressure: The “...