2021
DOI: 10.1002/mame.202000724
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Dissipative Particle Dynamics Simulation: A Review on Investigating Mesoscale Properties of Polymer Systems

Abstract: Polymer systems have typical multiscale characteristics, both in space and time. The mesoscopic properties of polymers are difficult to describe through traditional experimental approaches. Dissipative particle dynamics (DPD) is a simulation method used for solving mesoscale problems of complex fluids and soft matter. The mesoscopic properties of polymer systems, such as conformation, dynamics, and transport properties, have been studied extensively using DPD. This paper briefly summarizes the application of D… Show more

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Cited by 31 publications
(26 citation statements)
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References 125 publications
(170 reference statements)
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“…We first used DPD simulations to study the supramolecular assembly behavior of PDPP at different volume fractions in H 2 O, as DPD simulation is currently recognized as a viable approach to intuitively study the polymeric supramolecular self‐assembly (SSA) process with evolving morphologies (Scheme S1, Supporting Information). [ 12 ] With an increase in the volume fraction, PDPP undergoes morphological transition from unimolecular micelles (0.5%) to nanospheres (5–10%), cylinders (20–25%), and multigeometrical aggregates (30–35%) in sequence, and the size of these assemblies also increases ( Figure 1a , Figure S1 and Videos S1 – S8 , Supporting Information). The radial distribution function (RDF) plot shows that PDPP could encapsulate hydrophobic Ppa inside the hydrophilic PEGylated dendritic peptide conjugate at any volume fraction (Figure S2 , Supporting Information).…”
Section: Resultsmentioning
confidence: 99%
“…We first used DPD simulations to study the supramolecular assembly behavior of PDPP at different volume fractions in H 2 O, as DPD simulation is currently recognized as a viable approach to intuitively study the polymeric supramolecular self‐assembly (SSA) process with evolving morphologies (Scheme S1, Supporting Information). [ 12 ] With an increase in the volume fraction, PDPP undergoes morphological transition from unimolecular micelles (0.5%) to nanospheres (5–10%), cylinders (20–25%), and multigeometrical aggregates (30–35%) in sequence, and the size of these assemblies also increases ( Figure 1a , Figure S1 and Videos S1 – S8 , Supporting Information). The radial distribution function (RDF) plot shows that PDPP could encapsulate hydrophobic Ppa inside the hydrophilic PEGylated dendritic peptide conjugate at any volume fraction (Figure S2 , Supporting Information).…”
Section: Resultsmentioning
confidence: 99%
“…These interactions between beads can be fine-tuned to capture the macroscopic phenomena on larger time scales. The approach is more effective in studying the mesoscale properties, such as the flow of polymer fluids and the growth of self-assembled morphologies ( Wang et al, 2021a ).…”
Section: Basic Description Of MD Simulations For Polymersmentioning
confidence: 99%
“…First, according to previous work, [PCL-(PHEMA-A)-PPEGMA] 6 , 2,2 0 -diselenobis (phenylethanamine), gold atoms, and water were separated into small beads (Figure S1), and afterward, amorphous cells and discovery in Materials Studio 8.0 (Accelrys Inc.) were used to calculate the interaction parameters. [35][36][37] The DPD simulation of the formation of [PCL-b-P(HEMA-A$)-b-PPEGMA] 6 non-crosslinked micelles was performed using the Mesocite module in a 37 Â 37 Â 37 r c 3 cubic simulation box, in which periodic boundary conditions were applied in all directions. Subsequently, DPD simulation and Materials Studio (MS) script, based on the nearest-neighbor bonding principle, were used to explore the formation process of [PCL-(PHEMA-SeSe$)-PPEGMA] 6 crosslinked micelles.…”
Section: Computer Simulationmentioning
confidence: 99%