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Title: Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations

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.
Authors:
 [1] ; ; ;  [1] ;  [2] ;  [3] ;  [4]
  1. Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090 (Russian Federation)
  2. (Russian Federation)
  3. Department of Physics and Technical Science, Gumilyov Eurasian National University, Astana (Kazakhstan)
  4. Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069 (United States)
Publication Date:
OSTI Identifier:
22253023
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CALCULATION METHODS; COMPRESSIBILITY; EQUATIONS OF STATE; INTERACTIONS; MOLECULAR CRYSTALS; NAPHTHALENE; POLYCYCLIC AROMATIC HYDROCARBONS; SOLIDS; TEMPERATURE DEPENDENCE; THERMAL EXPANSION; X-RAY DIFFRACTION