hide
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.
