Phase Transition of Heptane under Pressure

Barmore, Lauren M.; Rasmussen, Anya M.; Whitfield, Ben; McCluskey, Matthew D.

doi:10.1021/acs.jpcc.3c08496

Title: Phase Transition of Heptane under Pressure

Journal Article · Tue Jan 30 00:00:00 EST 2024 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.3c08496· OSTI ID:2305369

^[1]; Rasmussen, Anya M. ^[2]; Whitfield, Ben ^[2];

^[2]

Washington State University, Pullman, WA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Washington State University, Pullman, WA (United States)

A solid-to-solid phase transition was discovered in n-heptane with an onset at a pressure of 1.7 ± 0.1 GPa, evidenced by a discontinuity in the pressure–volume equation of state obtained from synchrotron X-ray diffraction experiments conducted at room temperature. The phase transition also resulted in discontinuous shifts of vibrational peaks in the infrared spectra. No additional phase transitions were detected up to 10 GPa, contradicting an earlier claim of a phase transition at 3 GPa. Furthermore, the hydrostatic limit of heptane in a diamond anvil cell was estimated to be 3.5 GPa. Above that pressure, the stress state is not well-defined, which may explain prior reports of a phase transition at 7.5 GPa.

This content will become publicly available on Thu Jan 30 00:00:00 EST 2025

Cite

Export

Save

Research Organization:: Washington State Univ., Pullman, WA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003957; FG02-07ER46386; AC02-05CH11231; AC52-07NA27344

OSTI ID:: 2305369

Alternate ID(s):: OSTI ID: 2315025; OSTI ID: 2325291

Report Number(s):: LLNL-JRNL-857175

Journal Information:: Journal of Physical Chemistry. C, Vol. 128, Issue 5; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (24)

Hydrostatic limits of 11 pressure transmitting media Klotz, S.; Chervin, J-C.; Munsch, P. Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413 https://doi.org/10.1088/0022-3727/42/7/075413	journal	March 2009
The Crystal Structure of Lower Paraffins. V. Cell Dimensions of Nonane, Decane, Undecane, Dodecane, Tridecane, Tetradecane, and Hexadecane. Norman, N.; Mathisen, H.; Andresen, Arne F. Acta Chemica Scandinavica, Vol. 26 https://doi.org/10.3891/acta.chem.scand.26-3913	journal	January 1972
Infrared absorption of solid nitrogen at high pressures McCluskey, M. D.; Hsu, L.; Wang, L. Physical Review B, Vol. 54, Issue 13 https://doi.org/10.1103/PhysRevB.54.8962	journal	October 1996
An experimental investigation into combustion and performance characteristics of an HCCI gasoline engine fueled with n-heptane, isopropanol and n-butanol fuel blends at different inlet air temperatures Uyumaz, Ahmet Energy Conversion and Management, Vol. 98 https://doi.org/10.1016/j.enconman.2015.03.043	journal	July 2015
In Situ High-Pressure and High-Temperature Experiments on n-Heptane Qiao, Erwei; Zheng, Haifei; Long, Changxing Applied Spectroscopy, Vol. 66, Issue 2 https://doi.org/10.1366/11-06458	journal	February 2012
Infrared Absorption Studies of n-Heptane under High Pressure Yamaguchi, Masashi; Serafin, Scott V.; Morton, Thomas Hellman The Journal of Physical Chemistry B, Vol. 107, Issue 12 https://doi.org/10.1021/jp0221439	journal	March 2003
Raman Scattering Studies on n -Heptane under High Pressure Kavitha, G.; Narayana, Chandrabhas The Journal of Physical Chemistry B, Vol. 110, Issue 17 https://doi.org/10.1021/jp056176a	journal	May 2006
Study of the multiplet nature in shpol'skii effect: Host n-heptane crystalline structure by X-ray diffraction and guest coronene position by ESR Merle, A. M.; Lamotte, M.; Risemberg, S. Chemical Physics, Vol. 22, Issue 2 https://doi.org/10.1016/0301-0104(77)87004-3	journal	June 1977
Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite Zhang, Rong; Cai, Weizhao; Bi, Tiange The Journal of Physical Chemistry Letters, Vol. 8, Issue 15 https://doi.org/10.1021/acs.jpclett.7b01367	journal	July 2017
Hexane and heptane as extraction solvents for cottonseed: A laboratory‐scale study Conkerton, E. J.; Wan, P. J.; Richard, O. A. Journal of the American Oil Chemists' Society, Vol. 72, Issue 8 https://doi.org/10.1007/BF02542075	journal	August 1995
Optical study of polypyrrole perchlorate Yakushi, K.; Lauchlan, L. J.; Clarke, T. C. The Journal of Chemical Physics, Vol. 79, Issue 10 https://doi.org/10.1063/1.445621	journal	November 1983
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K Birch, Francis Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268 https://doi.org/10.1029/JB083iB03p01257	journal	January 1978
Acetone–Heptane as a Solvent System for Combining Chromatography on Silica Gel with Solvent Recycling Drueckhammer, Dale G.; Gao, Steven Qizhi; Liang, Xiaofei ACS Sustainable Chemistry & Engineering, Vol. 1, Issue 1 https://doi.org/10.1021/sc300044c	journal	September 2012
A beamline for high-pressure studies at the Advanced Light Source with a superconducting bending magnet as the source Kunz, Martin; MacDowell, Alastair A.; Caldwell, Wendel A. Journal of Synchrotron Radiation, Vol. 12, Issue 5 https://doi.org/10.1107/S0909049505020959	journal	August 2005
High-Pressure Apparatus for Optical Studies at 77°K Offen, H. W.; Tanquary, R. L.; Sterrett, K. F. Journal of Applied Physics, Vol. 38, Issue 13 https://doi.org/10.1063/1.1709308	journal	December 1967
Rotator Phases of n-Heptane under High Pressure: Raman Scattering and X-ray Diffraction Studies Ma, Chunli; Zhou, Qiang; Li, Fangfei The Journal of Physical Chemistry C, Vol. 115, Issue 37 https://doi.org/10.1021/jp112333m	journal	August 2011
Octane Rating of Gasoline and Octane Booster Additives Demirbas, A.; Balubaid, M. A.; Basahel, A. M. Petroleum Science and Technology, Vol. 33, Issue 11 https://doi.org/10.1080/10916466.2015.1050506	journal	June 2015
Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions Mao, H. K.; Xu, J.; Bell, P. M. Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676 https://doi.org/10.1029/JB091iB05p04673	journal	January 1986
The Effect of Pressure on the Sound Velocity and Density of Toluene andn-heptane up to 2600 bar Muringer, M. J. P.; Trappeniers, N. J.; Biswas, S. N. Physics and Chemistry of Liquids, Vol. 14, Issue 4 https://doi.org/10.1080/00319108508080991	journal	August 1985
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
Bulk moduli and equations of state of ice VII and ice VIII Klotz, S.; Komatsu, K.; Kagi, H. Physical Review B, Vol. 95, Issue 17 https://doi.org/10.1103/PhysRevB.95.174111	journal	May 2017
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
Toward an international practical pressure scale: A proposal for an IPPS ruby gauge (IPPS-Ruby2020) Shen, Guoyin; Wang, Yanbin; Dewaele, Agnes High Pressure Research, Vol. 40, Issue 3 https://doi.org/10.1080/08957959.2020.1791107	journal	July 2020
n -Heptane under Pressure: Structure and Dynamics from Molecular Simulations Krishnan, M.; Balasubramanian, Sundaram The Journal of Physical Chemistry B, Vol. 109, Issue 5 https://doi.org/10.1021/jp046889d	journal	February 2005

Similar Records

Synthesis of Novel Extended Phases of Molecular Solids at High Pressures and Temperatures

Technical Report · Tue Mar 30 00:00:00 EST 2004 · OSTI ID:2305369

Yoo, C; Evans, W; Cynn, H

Pressure-induced volume collapse and structural phase transitions in SrRuO{sub 3}

Journal Article · Sun Sep 15 00:00:00 EDT 2013 · Journal of Solid State Chemistry · OSTI ID:2305369

Zhernenkov, Mikhail; Fabbris, Gilberto; Chmaissem, Omar; +3 more

Phase transitions and equation of state of CsI under high pressure and the development of a focusing system for x-rays

Technical Report · Thu Nov 01 00:00:00 EST 1990 · OSTI ID:2305369

Wu, Yan

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Diffraction
Infrared light
Infrared spectroscopy
Phase transitions
Stress
diffraction
infrared light
infrared spectroscopy
phase transitions
stress

Title: Phase Transition of Heptane under Pressure

Citation Formats

References (24)

Similar Records

Related Subjects