High-pressure behavior of a linear chain alkane, tricosane

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

doi:10.1063/1.5143450

High-pressure behavior of a linear chain alkane, tricosane

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

High Pressure

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9 Scopus citations

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. It is also 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.

Original language	English
Article number	105901
Journal	Journal of Applied Physics
Volume	127
Issue number	10
DOIs	https://doi.org/10.1063/1.5143450
State	Published - Mar 14 2020

Funding

This work is funded by the National Science Foundation (NSF) (Award Nos. EAR 1638752 and EAR 1753125). A.B. acknowledges the Dean's Teaching Postdoctoral Fellowship from the College of Arts and Sciences, Florida State University. A.B. and P.M. acknowledge the Undergraduate Research Opportunity Program, Florida State University material grant. B.H. and R.B. gratefully acknowledge funding through the ORNL Neutron Scattering User Facilities supported by the U.S. Department of Energy (DOE), Office of Sciences, Basic Energy Sciences. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-publicaccess- plan ).

Funders	Funder number
National Science Foundation	EAR 1638752, 1753125, EAR 1753125
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Oak Ridge National Laboratory
Florida State University
College of Arts and Sciences, Boston University

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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. It is also 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.",

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AU - Boehler, Reinhard

PY - 2020/3/14

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N2 - 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. It is also 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.

AB - 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. It is also 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.

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High-pressure behavior of a linear chain alkane, tricosane

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