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Lessons from Simulation Regarding the Control of Synthetic Self-Assembly

Published online by Cambridge University Press:  26 February 2011

Jack F. Douglas  and
Kevin Van Workum
Jack F. Douglas
Affiliation:
jack.douglas@nist.gov, NIST, Polymers Division, 100 Bureau Drive, Gaithersburg, MD, 20899, United States, 301-975-6779
Kevin Van Workum
Affiliation:
National Institute of Standards and Technology, Polymers Division, Gaithersburg, Maryland 20899
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Abstract

We investigate the role of particle potential symmetry on self-assembly by Monte Carlo simulation with the particular view towards synthetically creating structures of prescribed form and function. First, we establish a general tendency for the rotational potential symmetries of the particles to be locally preserved upon self-assembly. Specifically, we find that a dipolar particle potential, having a continuous rotational symmetry about the dipolar axis, gives rise to chain formation, while particles with multipolar potentials (e.g., square quadrupole) having discrete rotational symmetries led to the self-assembly of random surface polymers preserving the rotational symmetries of the particles within these sheet structures. Surprisingly, these changes in self-assembly geometry with the particle potential symmetry are also accompanied by significant changes in the thermodynamic character and in the kinetics of the self-assembly process. Linear chain growth involves a continuous chain growth process in which the chains break and reform readily, while the growth of the two-dimensional polymers only occurs after an ‘initiation’ or ‘nucleation’ time that fluctuates from run to run. We show that the introduction of artificial seeds provides an effective method for controlling the structure and growth kinetics of sheet-like polymers. The significance of these distinct modes of polymerization on the functional character of self-assembly growth is illustrated by constructing an artificial centrosome structure derived from particles having continuous and discrete rotational potential symmetries.

Keywords

self-assemblybiomimetic (assembly)simulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 897: Symposium J – Biomemetic Polymers and Gels , 2005 , 0897-J01-01
Copyright
Copyright © Materials Research Society 2006

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