The
compatibility and surface behavior of squalane–polybutadiene
mixtures are studied by experimental cloud point and neutron reflectivity
measurements, statistical associating fluid theory (SAFT), and molecular
dynamics (MD) simulations. A SAFT-γ Mie model is shown to be
successful in capturing the cloud point curves of squalane–polybutadiene
and squalane–cis-polybutadiene binary mixtures,
and the same SAFT-γ Mie model is used to develop a thermodynamically
consistent top-down coarse-grained force field to describe squalane–polybutadiene.
Coarse-grained molecular dynamics simulations are performed to study
surface behavior for different concentrations of squalane, with the
system exhibiting surface enrichment and a wetting transition. Simulated
surface profiles are compared with those obtained by fitting to neutron
reflectivity data obtained from thin films composed of deuterated
squalane (d-sq)–polybutadiene. The presented top-down parametrization
methodology is a fast and thermodynamically reliable approach for
predicting properties of oligomer–polymer mixtures, which can
be challenging for either theory or MD simulations alone.