Coarse-graining poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) block copolymers using the MARTINI force field.
The MARTINI coarse-grain (CG) force field is extended for a class of triblock block copolymers known as Pluronics. Existing MARTINI bead types are used to model the non-bonded part of the potential while single chain properties for both homopolymers, poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO), are used to develop the bonded interactions. The new set of force field parameters reproduces structural and dynamical properties of high molecular weight homo- and copolymers. The CG model is moderately transferable in solvents of different polarity and concentration; however, the PEO homopolymer model presents a reduced thermodynamic transferability especially in water probably due to the lack of hydrogen bonds with the solvent. Our simulations of a monolayer of Pluronic L44 show polymer-brush-like characteristics for the PEO segments which protrude into the aqueous phase. Other membrane properties not easily accessible using experimental techniques such as its membrane thickness are also calculated.
School of Chemical Engineering and Analytical Science, The University of Manchester , Oxford Road, Manchester, M13 9PL, United Kingdom.
Selina
S
Nawaz
Paola
P
Carbone