High energy-density water: density functional theory calculations of structure and electrical conductivity.

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Knowledge of the properties of water is essential for correctly describing the physics of shock waves in water as well as the behavior of giant planets. By using finite temperature density functional theory (DFT), we have investigated the structure and electronic conductivity of water across three phase transitions (molecular liquid/ ionic liquid/super-ionic/electronic liquid). There is a rapid transition to ionic conduction at 2000 K and 2 g/cm{sup 3} while electronic conduction dominates at temperatures above 6000 K. We predict that the fluid bordering the super-ionic phase is conducting above 4000 K and 100 GPa. Earlier work instead has the super-ionic ... continued below

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40 p.

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Desjarlais, Michael Paul & Mattsson, Thomas Kjell Rene March 1, 2006.

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Description

Knowledge of the properties of water is essential for correctly describing the physics of shock waves in water as well as the behavior of giant planets. By using finite temperature density functional theory (DFT), we have investigated the structure and electronic conductivity of water across three phase transitions (molecular liquid/ ionic liquid/super-ionic/electronic liquid). There is a rapid transition to ionic conduction at 2000 K and 2 g/cm{sup 3} while electronic conduction dominates at temperatures above 6000 K. We predict that the fluid bordering the super-ionic phase is conducting above 4000 K and 100 GPa. Earlier work instead has the super-ionic phase bordering an insulating fluid, with a transition to metallic fluid not until 7000 K and 250 GPa. The tools and expertise developed during the project can be applied to other molecular systems, for example, methane, ammonia, and CH foam. We are now well positioned to treat also complex molecular systems in the HEDP regime of phase-space.

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40 p.

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  • Report No.: SAND2006-7539
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/902882 | External Link
  • Office of Scientific & Technical Information Report Number: 902882
  • Archival Resource Key: ark:/67531/metadc879708

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Office of Scientific & Technical Information Technical Reports

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  • March 1, 2006

Added to The UNT Digital Library

  • Sept. 22, 2016, 2:13 a.m.

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  • Dec. 5, 2016, 7:29 p.m.

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Desjarlais, Michael Paul & Mattsson, Thomas Kjell Rene. High energy-density water: density functional theory calculations of structure and electrical conductivity., report, March 1, 2006; United States. (digital.library.unt.edu/ark:/67531/metadc879708/: accessed July 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.