Dissipative Particle Dynamics Simulation on the Nanocomposite Delivery System of Quantum Dots and Poly(styrene-b-ethylene oxide) Copolymer

Abstract

Dissipative particle dynamics (DPD) simulation was used to investigate the self-assembling dynamics process of poly(styrene-b-ethylene oxide) (PS-b-PEO) block copolymer and quantum dots (QDs) in an aqueous solution. The effects of molecular weight (MW) and segment construction of a PS−PEO block copolymer on the structure and size of the self-assembled micelles were discussed. The structural properties of micelles were characterized by a radial distribution function. The simulation results are qualitatively consistent with those of previous experiments and show that there are only small QD clusters. The hydrophobic PS chains form the micelle core, while the hydrophilic PEO chains form the shell. The size of the self-assembled PS−PEO/QDs micelle increases with the MW of PS-b-PEO block copolymer and the lengths of PEO and PS segments. The simulation results indicate that the assembling process includes four sequential transient stages: (1) the random distribution of all components in aqueous solution;(2) formation of small clusters with polymer chains and QDs; (3) crashing together of small spheres and the formation of larger aggregates; (4) stabilization of assembled micelles. The simulation reveals the physical insights of the QD loading mechanism of the PEG micelle at the mesoscopic scale, indicating the DPD simulation can be used as an adjunct to provide other valuable information for experiments.

Dissipative particle dynamic simulation on the assembly and release of siRNA/polymer/gold nanoparticles based polyplex

“…Our previous work also adopted DPD to investigate the self‐assembling dynamics of poly(styrene‐b‐ethylene oxide) (PS‐b‐PEO) block copolymer and quantum dots (QDs) in aqueous solutions. The conformations of polyester dendrimer micelles during the drug encapsulation and release process were found to agree well with the experiment results . In this study, DPD simulation and coarse‐grained models are coupled to reveal the encapsulation and release details of siRNA in different polymers/AuNPs systems.…”

Using Amphiphilic Polymer Micelles as the Templates of Antisolvent Crystallization to Produce Drug Nanocrystals

“…The PXRD diffractograms of raw CPT and products from c-ASC and mt-ASC were obtained from a TD-3700 diffractometer with Cu Kα radiation (Tongda Instruments, Dandong, China). 31 …”

“…Finally, the solubility parameter (δ) of each structure was obtained through the trajectory after equilibrium (2000–4000 ps) using the Forcite module. 30 Thus, the Flory–Huggins parameter (χ ij ) was calculated by 31 where V b refers to the mean value of the molar volumes of structures i and j .…”

Dissipative particle dynamics investigation of demulsification process and mechanism of comb‐like block polyether

“… where r , v , and f represent the coordinate vector, velocity, and resultant forces of the beads, respectively. F C , F D , F R , and f S represent the conservative repulsive forces (repulsive forces), dissipation forces, random forces, and spring forces of the beads, respectively . Conservative forces (repulsive forces) is usually expressed as follows: Unit vector ( ) and interaction parameter between beads i and j ( a ij ) are defined as Equations and , respectively …”