1. Understanding Wax Formation From a Molecular Perspective Angelo Lucia, Department of Chemical Engineering, University of Rhode, Kingston, RI
The conformation and low temperature ordered (LO) and rotator (R) crystal structures of petroleum waxes modeled as n-alkanes are assumed to correspond to key stationary states on the potential energy surface.
Reliable and efficient numerical determination of molecular and/or crystal structure is performed using a multi-scale global optimization method called the terrain/funneling method.
All-atom models of potential energy give molecular conformations in LO crystal structures that agree with experimental results available in the literature while united atom models may hold promise for describing R phases.
Transitions between important conformations and crystal structures are represented by energy plateaus on the potential energy surface.