Local structure in dense hydrogen at the liquid–liquid phase transition by coupled electron–ion Monte Carlo. Issue 2 (27th December 2017)

• Record Type: Journal Article
• Authors: Pierleoni, Carlo; Holzmann, Markus; Ceperley, David M.
• Other Names: Alastuey A. guestEditor.; Bonitz M. guestEditor.; Neilson D. guestEditor.; Redmer R. guestEditor.
• Is Part Of: Contributions to plasma physics. Volume 58:Issue 2/3(2018)
• Page Start: 99
• Page End: 106
• Publication Date: 2017-12-27
• Subjects: high pressure hydrogen -- liquid structure -- liquid–liquid phase transition -- quantum Monte Carlo methods; Plasma (Ionized gases) -- Periodicals; Electronic journals; 530.44
• DOI: 10.1002/ctpp.201700184
• Languages: English
• ISSNs: 0863-1042

Abstract

Abstract : We present a study of the local structure of high‐pressure hydrogen around the liquid–liquid transition line based on results from the coupled electron–ion Monte Carlo method. We report results for the equation of state and for the radial distribution function between protons g ( r ) and results from a cluster analysis to detect the possible formation of stable molecular ions beyond the transition line as well as above the critical temperature. We discuss various estimates for the molecular fraction in both phases and show that, although the presence of H 3 + ions is suggested by the form of the g ( r ), they are not stable against thermal fluctuations.