Bonding and structure in dense multi-component molecular mixtures

Edmund R. Meyer, Christopher Ticknor, Mandy Bethkenhagen, Sebastien Hamel, Ronald Redmer, Joel D. Kress, Lee A. Collins

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

We have performed finite-temperature density functional theory molecular dynamics simulations on dense methane, ammonia, and water mixtures (CH4:NH3:H2O) for various compositions and temperatures (2000 K ≤ T ≤ 10 000 K) that span a set of possible conditions in the interiors of ice-giant exoplanets. The equation-of-state, pair distribution functions, and bond autocorrelation functions (BACF) were used to probe the structure and dynamics of these complex fluids. In particular, an improvement to the choice of the cutoff in the BACF was developed that allowed analysis refinements for density and temperature effects. We note the relative changes in the nature of these systems engendered by variations in the concentration ratios. A basic tenet emerges from all these comparisons that varying the relative amounts of the three heavy components (C,N,O) can effect considerable changes in the nature of the fluid and may in turn have ramifications for the structure and composition of various planetary layers.

Original languageEnglish
Article number164513
JournalJournal of Chemical Physics
Volume143
Issue number16
DOIs
StatePublished - Oct 28 2015
Externally publishedYes

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