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Polymers 2016, 8(12), 426; doi:10.3390/polym8120426

Hydrodynamic Interactions and Entanglements of Polymer Solutions in Many-Body Dissipative Particle Dynamics

Department of Mechanical Engineering, State University of New York at Binghamton, Binghamton, NY 13902, USA
Academic Editor: Xianqiao Wang
Received: 16 November 2016 / Revised: 5 December 2016 / Accepted: 6 December 2016 / Published: 9 December 2016
(This article belongs to the Special Issue Computational Modeling and Simulation in Polymer)
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Abstract

Using many-body dissipative particle dynamics (MDPD), polymer solutions with concentrations spanning dilute and semidilute regimes are modeled. The parameterization of MDPD interactions for systems with liquid–vapor coexistence is established by mapping to the mean-field Flory–Huggins theory. The characterization of static and dynamic properties of polymer chains is focused on the effects of hydrodynamic interactions and entanglements. The coil–globule transition of polymer chains in dilute solutions is probed by varying solvent quality and measuring the radius of gyration and end-to-end distance. Both static and dynamic scaling relations for polymer chains in poor, theta, and good solvents are in good agreement with the Zimm theory with hydrodynamic interactions considered. Semidilute solutions with polymer volume fractions up to 0.7 exhibit the screening of excluded volume interactions and subsequent shrinking of polymer coils. Furthermore, entanglements become dominant in the semidilute solutions, which inhibit diffusion and relaxation of chains. Quantitative analysis of topology violation confirms that entanglements are correctly captured in the MDPD simulations. View Full-Text
Keywords: polymer solutions; many-body force law; Flory–Huggins theory; Zimm dynamics; entanglements polymer solutions; many-body force law; Flory–Huggins theory; Zimm dynamics; entanglements
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Yong, X. Hydrodynamic Interactions and Entanglements of Polymer Solutions in Many-Body Dissipative Particle Dynamics. Polymers 2016, 8, 426.

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