Abstract
A supramolecular diblock copolymer formed by reversible bonds between the two blocks shows a rich microphase separation behavior and has great application potential in stimuli-responsive materials. We propose a novel method to describe supramolecular reactions in dissipative particle dynamics, which includes a reversible reaction to accurately reproduce the strength, saturation, and dynamic properties of the reversible bonds in the simulations. The thermodynamic properties and dynamic processes of the supramolecular diblock copolymer melts in both equilibrium and non-equilibrium states were studied using this method. The simulation results show that the method can faithfully characterize phase behaviors and dynamic properties of supramolecular diblock copolymer melts, especially in a non-equilibrium state, which provides a novel tool to unveil self-assembly mechanism and describe the properties of supramolecular block copolymers.
Highlights
Supramolecular block copolymers [1] are a type of block copolymers in which polymeric blocks are connected by non-covalent bonds [2]
Inspired by hybridized molecular dynamics (MD)–MC methods, we introduce a reversible reaction algorithm to faithfully describe the strength and dynamic characteristics of reversible bonds, and incorporate it in dissipative particle dynamics (DPD) to simulate the dynamic behavior of SDC microphase separation, so that the system possesses the characteristics of reversible bonds and accurately shows the phase structures and dynamics of SDCs
In a supramolecular diblock copolymer simulation, the extent of the reversible reaction and its kinetics can be controlled by the parameters of reversible reaction algorithm presented in a reactive bonding model
Summary
Supramolecular block copolymers [1] are a type of block copolymers in which polymeric blocks are connected by non-covalent bonds [2]. A number of novel hierarchical structures have been obtained using the reversible nature of non-covalent bonds, which can be used to prepare photovoltaic materials and integrated circuits [13,14,15] It has been found from experimental and theoretical simulations that the dynamical pathway is the key to the formation of final phase structure of supramolecular block copolymers and the elimination of its defects [16,17]. Polymers 2020, 12, 528 used external fields (such as electric, magnetic, flow [20], and pressure) to eliminate defects and control the formation of novel nanostructures [21] These methods of controlling phase structures are typically carried out in a non-equilibrium condition, but theoretical and simulation studies on the microscopic mechanism of this process in supramolecular block copolymer systems are still scarce [22].
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