Multiscale modeling and simulation methods with applications to dendritic polymers

Dendrimers and hyperbranched polymers represent a novel class of structural ly controlled macromolecules derived from a branches-upon-branches structur al motif. The synthetic procedures developed for dendrimer preparation perm it nearly complete control over the critical molecular design parameters, s uch as size, shape, surface/interior chemistry, flexibility, and topology. Dendrimers are well defined, highly branched macromolecules that radiate fr om a central core and are synthesized through a stepwise, repetitive reacti on sequence that guarantees complete shells for each generation, leading to polymers that are mono-disperse. This property of dendrimers makes it part icularly natural to coarsen interactions in order to simulate dynamic proce sses occurring at larger length and longer time scales. In this paper, we d escribe methods to construct 3-dimensional molecular structures of dendrime rs (Continuous Configuration Boltzmann Biased direct Monte Carlo, CCBB MC) and methods towards coarse graining dendrimer interactions (NEIMO and hiera rchical NEIMO methods) and representation of solvent dendrimer interactions through continuum solvation theories, Poisson-Boltzmann (PB) and Surface G eneralized Born (SGB) methods. We will describe applications to PAMAM, stim uli response hybrid star-dendrimer polymers, and supra molecular assemblies crystallizing to A15 colloidal structure or Pm6m liquid crystals. (C) 2001 Published by Elsevier Science Ltd.