DOI: 10.1063/1.474313. Mesoscopic dynamics of copolymer melts: From density dynamics to external potential dynamics using nonlocal kinetic coupling

Mesoscopic dynamics of copolymer melts: From density dynamics to external potential dynamics using nonlocal kinetic coupling

10.1063/1.474313

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this paper we apply nonlocal kinetic coupling to the dynamic mean-field density functional method, which is derived from generalized time-dependent Ginzburg–Landau theory. The method is applied to the mesoscopic dynamics of copolymer melts, which was previously simulated using a local coupling approximation. We discuss the general theory of time evolution of density variables with general kinetic coefficients developed by Kawasaki and Sekimoto, and especially the limits of the theory that yield the local coupling approximation, the collective Rouse dynamics model, and the reptation dynamics model. We show how a simple approximation to the Rouse dynamics model leads to a feasible numerical model that includes the essential physical features of nonlocal kinetic coupling. This results in a dynamic equation for the external potential instead of the density which allows us to perform calculations of microphase separation in copolymer melts with increased relevance to experimental results. As may be expected from a numerical model that includes nonlocal kinetic coupling, the numerical results show an increased computational efficiency, less defects in the final morphology, and a faster increase of the order parameter compared to local kinetic coupling.

Bibliography

Maurits, N. M., & Fraaije, J. G. E. M. (1997). Mesoscopic dynamics of copolymer melts: From density dynamics to external potential dynamics using nonlocal kinetic coupling. The Journal of Chemical Physics, 107(15), 5879â5889.

Authors 2

N. M. Maurits (first)
J. G. E. M. Fraaije (additional)

References 46 Referenced 123

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:59 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:02 p.m.)
Indexed	3 weeks, 5 days ago (Aug. 6, 2025, 9:32 a.m.)
Issued	27 years, 10 months ago (Oct. 15, 1997)
Published	27 years, 10 months ago (Oct. 15, 1997)
Published Print	27 years, 10 months ago (Oct. 15, 1997)

Funders 0

None

BibTeX

@article{Maurits_1997, title={Mesoscopic dynamics of copolymer melts: From density dynamics to external potential dynamics using nonlocal kinetic coupling}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474313}, DOI={10.1063/1.474313}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Maurits, N. M. and Fraaije, J. G. E. M.}, year={1997}, month=oct, pages={5879–5889} }

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