Graphene and nano-diamond synthesis in expansions of molten liquid carbon
Abstract
Despite their widespread use in high-pressure experiments, little is known about the physical and chemical properties of carbon-containing materials as they expand and cool to ambient conditions. As a result, interpretation of experiments can rely on use of unconstrained models with poor accuracy for the ensuing equation of state properties and final chemical products. To this end, we use quantum simulations to study the free expansion and cooling of carbon from metallic liquid states achieved during shock compression. Expansions from three different sets of shock conditions yielded of a variety of chain and ring structures. We then quantify the relative amounts of graphite-like and diamond-like particles formed during cooling and equilibration. Here, we observe that for all cases, graphene sheets are the majority product formed with more extreme initial conditions producing increasingly larger amounts of diamond particles. Our results can address key needs for future meso-scale models of experiments, where knowledge of material properties and chemical end products can have a pronounced effect on interpreting experimental observables.
- Authors:
-
[1]
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1466947
- Alternate Identifier(s):
- OSTI ID: 1224261
- Report Number(s):
- LLNL-JRNL-656972
Journal ID: ISSN 0021-9606; JCPSA6; 777683
- Grant/Contract Number:
- AC52-07NA27344; 12-ERD-052
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 141; Journal Issue: 16; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Ileri, Nazar, and Goldman, Nir. Graphene and nano-diamond synthesis in expansions of molten liquid carbon. United States: N. p., 2014.
Web. doi:10.1063/1.4899071.
Ileri, Nazar, & Goldman, Nir. Graphene and nano-diamond synthesis in expansions of molten liquid carbon. United States. https://doi.org/10.1063/1.4899071
Ileri, Nazar, and Goldman, Nir. Wed .
"Graphene and nano-diamond synthesis in expansions of molten liquid carbon". United States. https://doi.org/10.1063/1.4899071. https://www.osti.gov/servlets/purl/1466947.
@article{osti_1466947,
title = {Graphene and nano-diamond synthesis in expansions of molten liquid carbon},
author = {Ileri, Nazar and Goldman, Nir},
abstractNote = {Despite their widespread use in high-pressure experiments, little is known about the physical and chemical properties of carbon-containing materials as they expand and cool to ambient conditions. As a result, interpretation of experiments can rely on use of unconstrained models with poor accuracy for the ensuing equation of state properties and final chemical products. To this end, we use quantum simulations to study the free expansion and cooling of carbon from metallic liquid states achieved during shock compression. Expansions from three different sets of shock conditions yielded of a variety of chain and ring structures. We then quantify the relative amounts of graphite-like and diamond-like particles formed during cooling and equilibration. Here, we observe that for all cases, graphene sheets are the majority product formed with more extreme initial conditions producing increasingly larger amounts of diamond particles. Our results can address key needs for future meso-scale models of experiments, where knowledge of material properties and chemical end products can have a pronounced effect on interpreting experimental observables.},
doi = {10.1063/1.4899071},
journal = {Journal of Chemical Physics},
number = 16,
volume = 141,
place = {United States},
year = {Wed Oct 29 00:00:00 EDT 2014},
month = {Wed Oct 29 00:00:00 EDT 2014}
}
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Works referencing / citing this record:
Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions
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