High-pressure behavior of a linear chain alkane, tricosane

Basu, Abhisek; Murphy, Patrick; Mookherjee, Mainak; Haberl, Bianca; Boehler, Reinhard

doi:10.1063/1.5143450

High-pressure behavior of a linear chain alkane, tricosane

Journal Article · Wed Mar 11 00:00:00 EDT 2020 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5143450· OSTI ID:1615214

^[1]; Murphy, Patrick ^[1]; ^[1]; ^[2]; Boehler, Reinhard ^[2]

Florida State Univ., Tallahassee, FL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1615214

Alternate ID(s):: OSTI ID: 1604110

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 10 Vol. 127; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

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High-pressure behavior of a linear chain alkane, tricosane

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