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Title: High-pressure behavior of a linear chain alkane, tricosane

Abstract

Exploring the behavior of hydrocarbon under pressure is important for understanding its role in planetary sciences and also for exploring novel organic chemistry. In this study, we explored the high-pressure behavior of a linear-chain hydrocarbon, tricosane (C23H48), using Raman spectroscopy. We compressed tricosane up to 23 GPa and did not find any evidence for pressure-induced amorphization within the conditions explored in this study. Upon compression, we observe new modes in the low energy region 100–300 cm-1. In order to understand the appearance of these new modes at high pressures, we used complementary ab initio calculations and explored the effect of chain configurations (linear and bent) on the predicted Raman spectra. We find that these new modes observed at higher pressures are better explained by bent configuration of tricosane chains. Thus, based on high-pressure Raman spectra, it is very likely that a linear chain of tricosane is bent under pressure, i.e., it undergoes a pressure-induced trans-gauche transformation. Furthermore, it is likely that such bent regions (i.e., kinks) will act as sites along which large chain hydrocarbons could dissociate into smaller chain lengths at extreme conditions relevant to the interiors of Jovian planets.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [2];  [2]
  1. Florida State Univ., Tallahassee, FL (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1615214
Alternate Identifier(s):
OSTI ID: 1604110
Grant/Contract Number:  
AC05-00OR22725; EAR 1638752; EAR 1753125
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 127; Journal Issue: 10; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemical processes; Solid state chemistry; Diamond anvil cells; Fermi resonance; Ab-initio methods; Organic compounds; Chemical compounds; Raman spectroscopy; Polymers; Organic materials

Citation Formats

Basu, Abhisek, Murphy, Patrick, Mookherjee, Mainak, Haberl, Bianca, and Boehler, Reinhard. High-pressure behavior of a linear chain alkane, tricosane. United States: N. p., 2020. Web. doi:10.1063/1.5143450.
Basu, Abhisek, Murphy, Patrick, Mookherjee, Mainak, Haberl, Bianca, & Boehler, Reinhard. High-pressure behavior of a linear chain alkane, tricosane. United States. doi:https://doi.org/10.1063/1.5143450
Basu, Abhisek, Murphy, Patrick, Mookherjee, Mainak, Haberl, Bianca, and Boehler, Reinhard. Wed . "High-pressure behavior of a linear chain alkane, tricosane". United States. doi:https://doi.org/10.1063/1.5143450. https://www.osti.gov/servlets/purl/1615214.
@article{osti_1615214,
title = {High-pressure behavior of a linear chain alkane, tricosane},
author = {Basu, Abhisek and Murphy, Patrick and Mookherjee, Mainak and Haberl, Bianca and Boehler, Reinhard},
abstractNote = {Exploring the behavior of hydrocarbon under pressure is important for understanding its role in planetary sciences and also for exploring novel organic chemistry. In this study, we explored the high-pressure behavior of a linear-chain hydrocarbon, tricosane (C23H48), using Raman spectroscopy. We compressed tricosane up to 23 GPa and did not find any evidence for pressure-induced amorphization within the conditions explored in this study. Upon compression, we observe new modes in the low energy region 100–300 cm-1. In order to understand the appearance of these new modes at high pressures, we used complementary ab initio calculations and explored the effect of chain configurations (linear and bent) on the predicted Raman spectra. We find that these new modes observed at higher pressures are better explained by bent configuration of tricosane chains. Thus, based on high-pressure Raman spectra, it is very likely that a linear chain of tricosane is bent under pressure, i.e., it undergoes a pressure-induced trans-gauche transformation. Furthermore, it is likely that such bent regions (i.e., kinks) will act as sites along which large chain hydrocarbons could dissociate into smaller chain lengths at extreme conditions relevant to the interiors of Jovian planets.},
doi = {10.1063/1.5143450},
journal = {Journal of Applied Physics},
number = 10,
volume = 127,
place = {United States},
year = {2020},
month = {3}
}

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