Finitely extensible nonlinear elastic Lennard-Jones polymers

1 Finitely extensible nonlinear elastic Lennard-Jones polymers 

The crystallization of polymers can be nicely studied by means of a model that enables the formation of icosahedral or icosahedral-like global energy minimum shapes which are virtually identical with LJ clusters of the same size. This means that bonds between monomers must be highly elastic such that the energetic excitation barriers for changes of the bond length within a certain range are extremely small. Therefore, elastic polymers 

3 Liquid-solid transitions ofelastic flexible polymers 

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Lee et al. [21] conducted molecular dynamics simulations of the flow of a com-positionally symmetric diblock copolymer into the galleries between two siUcate sheets whose surfaces were modified by grafted surfactant chains. In these simulations they assumed that block copolymers and surfactants were represented by chains of soft spheres connected by an finitely extensible nonlinear elastic potential, non-Hookean dumbbells [22], which had been employed earlier in the simulations of the dynamics of polymer blends and block copolymers by Grest et al. [23] and Murat et al. [24]. To describe the interactions among the four components, namely the surfaces, the surfactant, and two blocks, Lee et al. [21] employed a Lennard-Jones potential having the energy parameters which are associated with the type of interactions often employed for lattice systems such as in the Flory-Huggins theory. 

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