(678c) Interfacial Properties of Fluoroalkanes by Molecular Simulation | AIChE

(678c) Interfacial Properties of Fluoroalkanes by Molecular Simulation


Amat, M. A. - Presenter, Princeton University
Rutledge, G. C. - Presenter, Massachusetts Institute of Technology

Fluoropolymers are a class of organic compounds with properties that can be tailored for a myriad of industrial applications. Such properties include low surface tension and dielectric constant, chemical and thermal stability and biocompatibility, also attributed to low surface energy. Fluorine content in these polymers may come in the form of main-chain or side-chain fluorination. In this talk, we present the results of a study of interfacial properties of small-molecule liquids and polymers such as fluoroalkanes and their variants with the objective of providing a basic understanding of the underlying factors that influence them. In particular, we identify those factors that maximize fluorine efficiency?superior interfacial properties with minimal fluorine content. The talk consists of two parts. First, we present the development of more accurate and robust methods to compute surface tension at state points relevant to those prevalent in the laboratory. Second, we explore the capabilities and limitations in the use of a coarse-grained model to predict bulk and interfacial properties of perfluoroalkanes. The performance of this model is assessed by comparing the results against experimental data and against similar findings obtained with the more computationally demanding all-atom force-field parameterizations.