Pressure induced orientational ordering in p-terphenyl
Article Abstract:
A study uses four different sets of intermolecular and intramolecular potentials to investigate p-terphenyl at 300 K and 1 atm pressure. Results are in excellent agreement with X-ray diffraction results, which also suggests the existence of a similar transition as a function of pressure in polyphenyls such as biphenyl and p-hexaphenyl.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Structure, energetics, and dynamics of pedal-like motion in stilbene from molecular simulation and ab initio calculations
Article Abstract:
A report is presented on the molecular simulations of solid stilbene in the isothermal-isobaric ensemble with variable-shape simulation. The structure was characterized by means of lattice parameters and radial distribution functions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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High pressure phase of biphenyl at room temperature: a Monte Carlo study
Article Abstract:
The pressure dependence of the properties at room temperature in the solid phase of biphenyl is studied. Properties such as molecular conformation, radial distribution functions, lattice parameters, and volume are presented.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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