Poly Force field parameters

If there are more than two components in a mixture (as in a blend of a homopolymer with a copolymer), binary interaction parameters can be combined into a composite % parameter to describe the overall behavior of the system. For example, Choi and Jo [11] showed how the effects of copolymer sequence distribution in blends of polyethylene oxide) with poly(styrene-co-acrylic acid) can be described by an atomistic simulation approach to estimate the binary intermolecular interaction energies which are combined into a total interaction parameter for the blend. Their paper [11] also provides a list of the many preceding publications attempting to address the effects of copolymer composition, tacticity, and copolymer sequence distribution on polymer blend miscibility. In addition to the advances in computational hardware and software which have made atomistic simulations much faster and hence more accessible, work in recent years has significantly improved the accuracy of the force fields [12] used in such simulations. 

DL POLY. DL POLY is a parallel molecular dynamics simulation package originally developed at the Daresbury Laboratory in England. Parameters for the current DL POLY 3 force field may be obtained from the GRO-MOS, AMBER, and DREIDING force fields that share functional forms. 

---