(508f) Bayesian Inference Demonstrates Inadequacies of Mie N-6 Repulsive Barrier at High Pressures
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Development of Intermolecular Potential Models
Wednesday, October 31, 2018 - 2:00pm to 2:18pm
For this reason, we investigate the practical implications of using a Mie n-6 potential for n > 12 at high pressures. Specifically, we determine if the UA Mie n-6 accurately predicts the compressibility factor (Z) and viscosity (η) of normal and branched alkanes at high pressures. We observe a large positive bias in Z and η for n > 12 at high pressures that increases with increasing n. Bayesian inference of the non-bonded parameters demonstrates that no set of ε, Ï, and n adequately predicts both VLE and high pressure properties. Also, we do not observe any improvement when comparing the Mie n-6 results with those of the Buckingham exponential-6 potential, which is purported to have a more realistic repulsive barrier. These observations are of both practical and theoretical significance when selecting the ``best'' function form for computing non-bonded interactions.