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Monte Carlo Simulation Studies of the Size and Shape of Regular Three Generation Dendrimers
Author(s) -
Wawrzyńska Edyta,
Eisenhaber Stephan,
Parzuchowski Paweł,
Sikorski Andrzej,
Zifferer Gerhard
Publication year - 2014
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201300159
Subject(s) - monte carlo method , random walk , dendrimer , statistical physics , scaling , scaling law , square (algebra) , chain (unit) , mathematics , materials science , physics , statistics , geometry , quantum mechanics , polymer chemistry
By the use of a dynamic Monte Carlo method, three‐generation dendrimers of type F 1 F 2 F 2 with functionalities F 1 = 3 to 6 and F 2 = 2 to F 1 –1 are simulated and investigated as functions of spacer lengths, with a total chain length up to 200 000 segments. Highly diluted athermal and theta solutions are studied as well as properties of non‐reversal random walk dendrimers for comparison. For athermal conditions mean square dimensions obey the same scaling law regarding the total number of bonds as linear chains, irrespective of functionality and complexity. Likewise the theta parameter is the same for all systems investigated. Dimensions of theta systems are slightly expanded as compared to non‐reversal random walk data, the effect increasing with increasing F 1 and F 2 while shape data near to theta conditions fairly well coincide with those of non‐reversal random walks.