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Title: Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

The dynamic properties of liquid B{sub 2}O{sub 3} under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B{sub 2}O{sub 3} shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, Kyoto University, Kyoto 606-8502 (Japan)
  2. Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan)
Publication Date:
OSTI Identifier:
22488746
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1673; Journal Issue: 1; Conference: LAM-15: 15. international conference on liquid and amorphous metals, Beijing (China), 15-20 Sep 2013; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BORATES; BORON; BORON OXIDES; CARBON; CHARGE STATES; COVALENCE; DENSITY FUNCTIONAL METHOD; DIFFUSION; DISSOCIATION; HYDROGEN; HYDROXIDES; LIQUIDS; MOLECULAR DYNAMICS METHOD; MOLECULES; OXYGEN; PRESSURE DEPENDENCE