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Title: 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:
 [1];  [1]; ORCiD logo [2];  [3];  [2];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. Rostock, Rostock (Germany)
  3. 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:
Journal Article: 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. 2015. "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},
url = {https://www.osti.gov/biblio/1236706}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
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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Cited by: 14 works
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Works referencing / citing this record:

Laser-driven shock compression of “synthetic planetary mixtures” of water, ethanol, and ammonia
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Stabilization of ammonia-rich hydrate inside icy planets
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Multicomponent mutual diffusion in the warm, dense matter regime
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Ab initio calculation of thermodynamic potentials and entropies for superionic water
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Planetary Ices and the Linear Mixing Approximation
journal, October 2017


Laser-driven shock compression of “synthetic planetary mixtures” of water, ethanol, and ammonia
journal, July 2019