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High-Pressure Structural Behavior of para-Xylene
- Source :
- Konar, S, Hobday, C L, Bull, C L, Funnell, N P, Chan, Q F, Fong, A, Atceken, N & Pulham, C R 2022, ' High-Pressure Structural Behavior of para-Xylene ', Crystal Growth and Design . https://doi.org/10.1021/acs.cgd.2c00249
- Publication Year :
- 2022
-
Abstract
- A high-pressure neutron powder diffraction study was conducted on perdeuterated para-xylene (C8D10). para-Xylene crystallizes in the monoclinic crystal system (space group P21/n) at ambient temperature and ca. 0.1 GPa. The structure is consistent with the known low-temperature form. No further phase transitions were observed in the pressure range 0.11(1)-4.72(2) GPa. A complementary high-pressure single-crystal diffraction experiment was performed on hydrogenous para-xylene confirming the assigned space group P21/n. An isothermal equation of state was obtained [bulk modulus, B0 = 3.5(4) GPa] and structural changes of the material have been investigated as a function of pressure. This experimental study is supported by dispersion-corrected density functional theory calculations.
- Subjects :
- General Materials Science
General Chemistry
Condensed Matter Physics
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Konar, S, Hobday, C L, Bull, C L, Funnell, N P, Chan, Q F, Fong, A, Atceken, N & Pulham, C R 2022, ' High-Pressure Structural Behavior of para-Xylene ', Crystal Growth and Design . https://doi.org/10.1021/acs.cgd.2c00249
- Accession number :
- edsair.doi.dedup.....a63b0b06ab486ef7d3f324229639ff97