Bonding and structure in dense multi-component molecular mixtures

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

doi:10.1063/1.4934626

Title: Bonding and structure in dense multi-component molecular mixtures

Journal Article · Fri Oct 30 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4934626· OSTI ID:1236706

Meyer, Edmund R. ^[1]; Ticknor, Christopher ^[1];

^[2]; Hamel, Sebastien ^[3]; Redmer, Ronald ^[2]; Kress, Joel D. ^[1]; Collins, Lee A. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. Rostock, Rostock (Germany)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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 ≤ 10000 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. As a result, 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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SFB 652; AC52-06NA25396

OSTI ID:: 1236706

Alternate ID(s):: OSTI ID: 1224734

Report Number(s):: LA-UR-15-22061; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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Title: Bonding and structure in dense multi-component molecular mixtures

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