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Monte Carlo computer investigations of higher generation ideal dendrimers

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arxiv 2106.13131 v1 pith:6HKDF4T6 submitted 2021-06-24 cond-mat.stat-mech cond-mat.soft

Monte Carlo computer investigations of higher generation ideal dendrimers

classification cond-mat.stat-mech cond-mat.soft
keywords dendrimersmethodsbranchescarlogenerationgraphidealmonte
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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The properties of ideal tri-functional dendrimers with forty-five, ninety-three and one hundred and eighty-nine branches are investigated. Three methods are employed to calculate the mean-square radius of gyration, $g$-ratios, asphericity, shape parameters and form factor. These methods include a Kirchhoff matrix eigenvalue technique, the graph theory approach of Benhamou et al. (2004), and Monte Carlo simulations using a growth algorithm. A novel technique for counting paths in the graph representation of the dendrimers is presented. All the methods are in excellent agreement with each other and with available theoretical predictions. Dendrimers become more symmetrical as the generation and the number of branches increase.

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