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Coil-to-globule transition by dissipative particle dynamics simulation

Guo, Jiayi and Liang, Haojun and Wang, Zhen-Gang (2011) Coil-to-globule transition by dissipative particle dynamics simulation. Journal of Chemical Physics, 134 (24). Art. No. 244904. ISSN 0021-9606.

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The dynamics of a collapsing polymer under a temperature quench in dilute solution is investigated by dissipative particles dynamics. Hydrodynamic interactions and many-body interaction are preserved naturally by incorporating explicit solvent particles in this approach. Our simulation suggests a four-stage collapse pathway: localized clusters formation, cluster coarsening in situ, coarsening involving global backbone conformation change into a crumpled globule, and compaction of the globule. For all the quench depths and chain lengths used in our study, collapse proceeds without the chain getting trapped in a metastable “sausage” configuration, as reported in some earlier studies. We obtain the time scales for each of the first three stages, as well as its scaling with the quench depths ξ and chain lengths N. The total collapse time scales as τ_c ~ ξ^(−0.46 ± 0.04)N^(0.98 ± 0.09), with the quench depth and degree of polymerization.

Item Type:Article
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Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2011 American Institute of Physics. Received 26 January 2011; accepted 6 June 2011; published online 30 June 2011. J. Guo gratefully acknowledges the hospitality of the California Institute of Technology, where the work was carried out when she was a visiting student. She is also grateful for the financial support provided by the Program of the National Natural Science Foundation of China (Nos. 20874094, 20934004, and 21004059), NBRPC (No. 2010CB934500), and “Bairen” fund of CAS.
Funding AgencyGrant Number
National Science Foundation of China20874094
National Science Foundation of China20934004
National Science Foundation of China21004059
Issue or Number:24
Classification Code:PACS: 61.41.+e; 81.40.Gh; 87.15.Rp
Record Number:CaltechAUTHORS:20110718-093610060
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Official Citation:Coil-to-globule transition by dissipative particle dynamics simulation Jiayi Guo, Haojun Liang, and Zhen-Gang Wang J. Chem. Phys. 134, 244904 (2011); doi:10.1063/1.3604812 (9 pages) Online Publication Date: 30 June 2011
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:24440
Deposited By: Ruth Sustaita
Deposited On:18 Jul 2011 16:56
Last Modified:03 Oct 2019 02:56

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