| Инд. авторы: | Likhacheva A.Y., Rashchenko S.V., Chanyshev A.D., Inerbaev T.M., Litasov K.D., Kilin D.S. |
| Заглавие: | Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations |
| Библ. ссылка: | Likhacheva A.Y., Rashchenko S.V., Chanyshev A.D., Inerbaev T.M., Litasov K.D., Kilin D.S. Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations // Journal of Chemical Physics. - 2014. - Vol.140. - Iss. 16. - Art.164508. - ISSN 0021-9606. - EISSN 1089-7690. |
| Внешние системы: | DOI: 10.1063/1.4871741; РИНЦ: 21876519; PubMed: 24784288; SCOPUS: 2-s2.0-84899794135; WoS: 000336047700049; |
| Реферат: | eng: 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 T0 = 8.4(3) GPa and T′ = 7.2 (3) at V0 = 361 Å3, 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. © 2014 AIP Publishing LLC.
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| Ключевые слова: | Thermal expansion coefficients; Thermal equation of state; Situ x-ray diffraction; Polycyclic aromatic hydrocarbons (PAHS); Intermolecular interactions; Naphthalene; First-principles calculation; X ray diffraction; Polycyclic aromatic hydrocarbons; Molecular crystals; Equations of state; Fundamental characteristics; Thermoelastic properties; |
| Издано: | 2014 |
| Физ. характеристика: | 164508 |