Polymer Wrapping of Carbon Nanotubes Technion聚合物碳纳米管包装.pptVIP

* * * * * * * * * * * * * * * * * * Spontaneous ordering of semiflexible polymers on nanotubes and nanospheres Simcha Srebnik Chemical Engineering Technion Why study semiflexible polymers? Biopolymers double-stranded DNA unstructured RNA unstructured polypeptides (proteins). Semiflexible Polymers aromatics bulky side groups Unlike the ideal chain, there is no consistent model that describes their behavior Polymer statistics The semiflexible chain N=104, lp = 1 (ideal), 6.5 (e.g., polyacrylamide), 500 (α-helix) For flexible chains, The wormlike chain model Kratky-Porod chains the orientation correlation function for a worm-like chain follows an exponential decay i qi i–1 Kratky and Porod, Recl. Trav. Chim. Pays-Bas 68 (1949) 1106 si Scaling of semiflexible chains The KP model accurately predicts end-to-end distance for the entire range of chain flexibility Drawback Cannot obtain end-to-end distance distribution for comparison with experiments (S(k)) Other exact theories exist, but solution is numerical and extension to other related problems (e.g., external forces, geometrical constraints) is difficult. flexible rigid Coarse-grained simulation Use simplified models of ‘pearl necklace’ polymer chains Ideal (ghost particles) excluded volume (hard sphere) Lennard-Jones (soft sphere) ? Polymer lp/l0 ? | Poly(ethylene oxide) 2.5 5 Poly(propylene) 3 6 Poly(ethylene) 3.5 8 Poly(methyl methacrylate) 4 10 Poly(vinyl chloride) 4 10 Poly(styrene) 5 15 Poly(acrylamide) 6.5 23 Cellulose diacetate 26 230 Poly(para-benzamide) 200 7000 DNA (in double helix) 300 13000 Poly(benzyl-l-glutamate) (α-helix) 500 30000 lp ~ ? 0.6 Modeling ‘ideal’ semiflexible chains Current computer resources limit our simluations to chains with ~102 monomers. Develop model for analyzing conformational behavior of very long chains. Limited to non-interacting systems. i – 1 i s i + 1 l e Polymer adsorption on curved manifolds Noncovalent functionalization of nanotu