Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published June 28, 2011 | Published
Journal Article Open

Coil-to-globule transition by dissipative particle dynamics simulation


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.

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.

Attached Files

Published - Guo2011p14799J_Chem_Phys.pdf


Files (642.7 kB)
Name Size Download all
642.7 kB Preview Download

Additional details

August 19, 2023
October 23, 2023