Bonding and structure in dense multi-component molecular mixtures
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 ≤ 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.
- Authors:
-
[2];
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. Rostock, Rostock (Germany)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1236706
- Alternate Identifier(s):
- OSTI ID: 1224734
- Report Number(s):
- LA-UR-15-22061
Journal ID: ISSN 0021-9606; JCPSA6
- Grant/Contract Number:
- SFB 652; AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 143; Journal Issue: 16; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 79 ASTRONOMY AND ASTROPHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; carbon; methane; molecular dynamics; complex fluids; bond formation
Citation Formats
Meyer, Edmund R., Ticknor, Christopher, Bethkenhagen, Mandy, Hamel, Sebastien, Redmer, Ronald, Kress, Joel D., and Collins, Lee A. Bonding and structure in dense multi-component molecular mixtures. United States: N. p., 2015.
Web. doi:10.1063/1.4934626.
Meyer, Edmund R., Ticknor, Christopher, Bethkenhagen, Mandy, Hamel, Sebastien, Redmer, Ronald, Kress, Joel D., & Collins, Lee A. Bonding and structure in dense multi-component molecular mixtures. United States. https://doi.org/10.1063/1.4934626
Meyer, Edmund R., Ticknor, Christopher, Bethkenhagen, Mandy, Hamel, Sebastien, Redmer, Ronald, Kress, Joel D., and Collins, Lee A. Fri .
"Bonding and structure in dense multi-component molecular mixtures". United States. https://doi.org/10.1063/1.4934626. https://www.osti.gov/servlets/purl/1236706.
@article{osti_1236706,
title = {Bonding and structure in dense multi-component molecular mixtures},
author = {Meyer, Edmund R. and Ticknor, Christopher and Bethkenhagen, Mandy and Hamel, Sebastien and Redmer, Ronald and Kress, Joel D. and Collins, Lee A.},
abstractNote = {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.},
doi = {10.1063/1.4934626},
journal = {Journal of Chemical Physics},
number = 16,
volume = 143,
place = {United States},
year = {Fri Oct 30 00:00:00 EDT 2015},
month = {Fri Oct 30 00:00:00 EDT 2015}
}
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