Thermal equation of state of solid naphthalene to 13 GPa and 773 K: in situ X-ray diffraction study and first principles calculations.
| Autor: | Likhacheva AY; Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090, Russia., Rashchenko SV; Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090, Russia., Chanyshev AD; Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090, Russia., Inerbaev TM; Department of Physics and Technical Science, Gumilyov Eurasian National University, Astana, Kazakhstan., Litasov KD; Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090, Russia., Kilin DS; Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, USA. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2014 Apr 28; Vol. 140 (16), pp. 164508. |
| DOI: | 10.1063/1.4871741 |
| Abstrakt: | In a wide range of P-T conditions, such fundamental characteristics as compressibility and thermoelastic properties remain unknown for most classes of organic compounds. Here we attempt to clarify this issue by the example of naphthalene as a model representative of polycyclic aromatic hydrocarbons (PAHs). The elastic behavior of solid naphthalene was studied by in situ synchrotron powder X-ray diffraction up to 13 GPa and 773 K and first principles computations to 20 GPa and 773 K. Fitting of the P-V experimental data to Vinet equation of state yielded T 0 = 8.4(3) GPa and T' = 7.2 (3) at V0 = 361 Å(3), whereas the thermal expansion coefficient was found to be extremely low at P > 3 GPa (about 10(-5) K(-1)), in agreement with theoretical estimation. Such a diminishing of thermal effects with the pressure increase clearly demonstrates a specific feature of the high-pressure behavior of molecular crystals like PAHs, associated with a low energy of intermolecular interactions. |
| Databáze: | MEDLINE |
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