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Extracting bulk properties of self-assembling systems from small simulations.

Abstract:
For systems that self-assemble into finite-sized objects, it is sometimes convenient to compute the thermodynamics for a small system where a single assembly can form. However, we show that in the canonical ensemble the use of small systems can lead to significant finite-size effects due to the suppression of concentration fluctuations. We introduce methods for estimating the bulk yields from simulations of small systems and for following the convergence of yields with system size, under the assumptions that the various species behave ideally.
Publication status:
Published

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Publisher copy:
10.1088/0953-8984/22/10/104102

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Institution:
University of Oxford
Department:
Oxford, MPLS, Physics, Theoretical Physics
Role:
Author
Journal:
Journal of physics. Condensed matter : an Institute of Physics journal
Volume:
22
Issue:
10
Pages:
104102
Publication date:
2010-03-05
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:5bf364b6-a0ba-4b9a-ae46-39708582b401
Source identifiers:
45787
Local pid:
pubs:45787

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