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The Journal of Chemical Physics : High-pressure melting curve of hydrogen

By Sergio M. Davis, Anatoly B. Belonoshko, Börje Johansson, Natalia V. Skorodumova, and Adri C. van Duin

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Book Id: WPLBN0002169509
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 19 November 2008

Title: The Journal of Chemical Physics : High-pressure melting curve of hydrogen  
Author: Sergio M. Davis, Anatoly B. Belonoshko, Börje Johansson, Natalia V. Skorodumova, and Adri C. van Duin
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Davis, Anatoly B. Belonoshko, Börje Johansson, Natalia V. Skorodumova, And Adri C. Van Dui, S. M. (n.d.). The Journal of Chemical Physics : High-pressure melting curve of hydrogen. Retrieved from http://community.worldlibrary.net/


Description
Description: The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid deviates considerably from density functional theory calculations. Due to this, the computed melting curve, although shares most of the known features, yields considerably lower melting temperatures compared to extrapolations of the available diamond anvil cell data. This failure of the ReaxFF model, which can reproduce many physical and chemical properties (including chemical reactions in hydrocarbons) of solid hydrogen, hints at an important change in the mechanism of interaction of hydrogen molecules in the liquid state.

 

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