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  Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: Simulation of reactive polymer coupling and interfacial polymerization

Berezkin, A. V., & Kudryavtsev, Y. V. (2013). Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: Simulation of reactive polymer coupling and interfacial polymerization. The Journal of Chemical Physics, 139(15): 154102. doi:10.1063/1.4824768.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-D541-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-D542-4
Genre: Journal Article

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 Creators:
Berezkin, Anatoly Viktorovich1, Author              
Kudryavtsev, Yaroslav V.2, Author              
Affiliations:
1Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863350              
2Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, Leninsky prosp. 29, Moscow, Russia, ou_persistent22              

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Free keywords: Diffusion-controlled regime; Dissipative particle dynamics; End-functionalized polymers; Interfacial polymerization; Kinetics and mechanism; Liquid/liquid interface; Self-consistent procedures; Solute concentrations, Diffusion; Finite difference method; Partial differential equations; Phase separation; Polymerization; Polymers, Computer simulation, polymer; solvent, article; chemical structure; chemistry; diffusion; kinetics; molecular dynamics; particle size; polymerization; surface property; synthesis, Diffusion; Kinetics; Models, Molecular; Molecular Dynamics Simulation; Particle Size; Polymerization; Polymers; Solvents; Surface Properties
 Abstract: A novel hybrid approach combining dissipative particle dynamics (DPD) and finite difference (FD) solution of partial differential equations is proposed to simulate complex reaction-diffusion phenomena in heterogeneous systems. DPD is used for the detailed molecular modeling of mass transfer, chemical reactions, and phase separation near the liquid/liquid interface, while FD approach is applied to describe the large-scale diffusion of reactants outside the reaction zone. A smooth, self-consistent procedure of matching the solute concentration is performed in the buffer region between the DPD and FD domains. The new model is tested on a simple model system admitting an analytical solution for the diffusion controlled regime and then applied to simulate practically important heterogeneous processes of (i) reactive coupling between immiscible end-functionalized polymers and (ii) interfacial polymerization of two monomers dissolved in immiscible solvents. The results obtained due to extending the space and time scales accessible to modeling provide new insights into the kinetics and mechanism of those processes and demonstrate high robustness and accuracy of the novel technique. © 2013 AIP Publishing LLC.

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Language(s): eng - English
 Dates: 2013-10-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4824768
BibTex Citekey: Berezkin2013
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 139 (15) Sequence Number: 154102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226