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Title: Ab initio Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions

Abstract

We report herein a series of ab initio simulations of water under both static and shocked conditions. We have calculated the coherent x-ray scattering intensity of several phases of water under high pressure, using ab initio Density Functional Theory (DFT). We provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We have also simulated liquid water undergoing shock loading of velocities from 5-11 km/s using the Multi-Scale Shock Technique (MSST). We show that Density Functional Theory (DFT) molecular dynamics results compare extremely well to experiments on the water shock Hugoniot.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
921166
Report Number(s):
UCRL-PROC-233148
TRN: US0801944
DOE Contract Number:
W-7405-ENG-48
Resource Type:
Conference
Resource Relation:
Conference: Presented at: American Physical Society conference on Shock Conditions of Condensed Matter, Kona, HI, United States, Jun 24 - Jun 29, 2007
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUMM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS; ELECTRONS; FORM FACTORS; FUNCTIONALS; SCATTERING; WATER

Citation Formats

Goldman, N, Fried, L E, Mundy, C J, Kuo, I W, Curioni, A, and Reed, E. Ab initio Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions. United States: N. p., 2007. Web.
Goldman, N, Fried, L E, Mundy, C J, Kuo, I W, Curioni, A, & Reed, E. Ab initio Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions. United States.
Goldman, N, Fried, L E, Mundy, C J, Kuo, I W, Curioni, A, and Reed, E. Wed . "Ab initio Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions". United States. doi:. https://www.osti.gov/servlets/purl/921166.
@article{osti_921166,
title = {Ab initio Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions},
author = {Goldman, N and Fried, L E and Mundy, C J and Kuo, I W and Curioni, A and Reed, E},
abstractNote = {We report herein a series of ab initio simulations of water under both static and shocked conditions. We have calculated the coherent x-ray scattering intensity of several phases of water under high pressure, using ab initio Density Functional Theory (DFT). We provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We have also simulated liquid water undergoing shock loading of velocities from 5-11 km/s using the Multi-Scale Shock Technique (MSST). We show that Density Functional Theory (DFT) molecular dynamics results compare extremely well to experiments on the water shock Hugoniot.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 25 00:00:00 EDT 2007},
month = {Wed Jul 25 00:00:00 EDT 2007}
}

Conference:
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