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Multiscale modeling and simulation methods



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CTPS222 1 57 2 58 3 59 4 60 Computational and Theoretical Polymer Science 00 2001 000 000 www elsevier nl locate ctps 5 61 6 62 7 63 Multiscale modeling and simulation methods with applications to dendritic polymers 8 9 10 11 12 13 14 64 65 66 Tahir Cagin Guofeng Wang Ryan Martin Georgios Zamanakos Nagarajan Vaidehi Daniel T Mainz William A Goddard III 67 68 69 70 71 16 Division of Chemistry and Chemical Engineering Materials and Process Simulation Center 139 74 California Institute of Technology Pasadena CA 91125 USA 17 Received 21 September 2000 revised 2 February 2001 accepted 2 February 2001 73 15 72 74 18 75 19 21 Abstract 76 F 20 32 Keywords Dendrimers Topology Polymers 26 27 28 29 30 O 25 PR 24 D 23 O 31 Dendrimers and hyperbranched polymers represent a novel class of structurally controlled macromolecules derived from a branches uponbranches structural motif The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters such as size shape surface interior chemistry exibility and topology Dendrimers are well de ned highly branched macromolecules that radiate from a central core and are synthesized through a stepwise repetitive reaction sequence that guarantees complete shells for each generation leading to polymers that are mono disperse This property of dendrimers makes it particularly natural to coarsen interactions in order to simulate dynamic processes occurring at larger length and longer time scales In this paper we describe methods to construct 3 dimensional molecular structures of dendrimers Continuous Con guration Boltzmann Biased direct Monte Carlo CCBB MC and methods towards coarse graining dendrimer interactions NEIMO and hierarchical NEIMO methods and representation of solvent dendrimer interactions through continuum solvation theories Poisson Boltzmann PB and Surface Generalized Born SGB methods We will describe applications to PAMAM stimuli response hybrid star dendrimer



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