Interplay of distributions of multiple guest molecules in block copolymer micelles: A dissipative particle dynamics study

Evaluation of Nanoparticle Stability under Blood Flow Shear

“…To improve the efficiency of scientific research, researchers turn each different structure into a different bead according to the characteristics of the molecular structure to reduce unnecessary details and degrees of freedom in the system. DPD is a simulation technology based on a mesoscopic scale. − DPD simulation is similar to all-atom simulation and based on classical mechanics. Compared with all-atom simulation, DPD simulates the relative motion between beads.…”

A dissipative particle dynamics simulation of controlled loading and responsive release of theranostic agents from reversible crosslinked triblock copolymer vesicles

“…Before conducting DPD simulations in Lammps, the critical constant a ij in terms of the conservative repulsion between beads i and j in the studied system was first determined based on the hydrophilic-hydrophobic interaction theory of such copolymers and lots of previous reports. [27][28][29][30]39 To match the compressibility of water, the a ii value between two beads of the same type was set to 25. The a AW value between block A and water W was set to 30 to describe the hydrophilicity of A with a small repulsive effect to solvent beads.…”

“…In this case, the hydrophilicity of block A is of great significance for the selfassembly morphology of copolymers. 27,39 Here, we consider two a AW values, 25 and 30, representing fully compatible and slightly repulsive interactions between block A and solvent, respectively. Fig.…”

“…26 We have previously simulated the interplay of distributions of multiple payloads within block copolymer micelles and proposed a mechanism describing the preferred locations of multiple payloads depending on their chemical properties. 27 Also, we have discussed the intermolecular interactions within versatile block copolymer nanocontainers based on the architecture, composition, rigidity, etc., of copolymer segments. [28][29][30] However, in terms of triblock copolymer vesicles with a crosslinked shell, the local structural transformation and internal driving mechanism still lack in-depth research at the molecular level.…”

Advancements in Polymer-Assisted Layer-by-Layer Fabrication of Wearable Sensors for Health Monitoring

“…Another example is the use of block copolymers, which consist of two or more chemically distinct polymer segments covalently bonded together. Block copolymers can self-assemble into various nanostructures, such as micelles, vesicles, and cylinders [45,46], which can be exploited in LbL assembly to create hierarchical and stimuli-responsive films. Figure 3 shows the common polymers used for LbL assembly.…”