Simulation of organic liquid and glass: Results for <i>ortho</i> -terphenyl (OTP) and curve fitting

Abstract

Accurate organic forcefield calculations of the temperature-dependent volumetric behavior of ortho-terphenyl (OTP) have been undertaken and analysis of simulation results using different curve fitting methods conducted. The simulated liquid density of OTP is in excellent agreement with experimental measurements in the liquid region of the V(T) vs T curve. In the glass region, the simulated results are shown to be highly reproducible across independent simulations. In addition, results for the glass region show significant non-linearity as a function of temperature. A comparison of different means of analyzing a V(T) vs T curve is reported, with the incorporation of linear and quadratic terms preferred for both the glassy and liquid regions.