  A versatile and transferable coarse-grained (CG) model was developed to
investigate the self-assembly of two ubiquitous methacrylate-based copolymers:
poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene
oxide-b-butylmethacrylate) (PEO-b-PBMA). We derive effective CG potentials that
can reproduce their behaviour in aqueous and organic polymer solutions, pure
copolymer systems, and at the air-water interface following a hybrid
structural-thermodynamic approach, which incorporates macroscopic and
atomistic-level information. The parameterization of the intramolecular CG
potentials results from matching the average probability distributions of
bonded degrees of freedom for chains in solution and in pure polymer systems
with those obtained from atomistic simulations. Potential energy functions for
the description of effective intra- and intermolecular interactions are elected
to be fully compatible with the MARTINI force-field. The optimized models allow
for an accurate prediction of the structural properties of a number of
methacrylate-based copolymers of different length and at different
thermodynamic state points. In addition, we propose a single-segment model for
tetrahydrofuran (THF), an organic solvent commonly used in methacrylate-based
polymer processing. This model exhibits a fluid phase behaviour qualitatively
close to that predicted by more sophisticated molecular models and can
reproduce the experimental free energy of transfer between water and octanol.
