Computer simulation study on the self-assembly of tethered nanoparticles with tunable shapes

Abstract

The self-assembled structures are characterized by the packing of nanoparticles on the micelle surface, and the typical packing mode turns from rectangular (typical for cubes) to hexagonal (typical for spheres).

Effect of chemical design of grafted polymers on the self-assembled morphology of polymer-tethered nanoparticles in nanotubes

“…The DPD method has proven to be a beneficial tool for investigating the self-assembling behavior of polymer-tethered NPs at the mesoscopic level. [13,25,28].…”

Engulfing Behavior of Nanoparticles into Thermoresponsive Microgels: A Mesoscopic Simulation Study

“…The nanoparticle is composed of a few small and identical subparticles with an equal diameter of σ, and the nanoparticle is constructed by repeating an ideal structure similar to silicon crystal and then tailored into a spherical one. To keep the rigidity of the whole nanoparticle, the relative positions of the contained subparticles are fixed . To explore the influence of nanoparticle size on the controllable engulfing behavior, the nanoparticle diameter varies from 10σ to 30σ, and hence, the total number of contained subparticles varies as well.…”

“…To study the structural properties and deswelling dynamics, simulations are performed using the following procedure: at the beginning of the simulation, 1 × 10 6 steps are performed with the simulation temperature T = 300 K, and then 12 systems are progressively simulated at different temperatures ranging from 278 to 333 K. At each temperature at least 1 × 10 6 time steps are implemented. Dimensionless variables are introduced to interpret the temperature effect. , Toward this end, the room temperature T = 300 K is used to scale the other temperatures, and thus the reduced temperature T * ranges from 0.927 to 1.110. , The simulation cell is a cubic box with length 250σ, and the periodic boundary condition is applied in all three dimensions . The velocity–Verlet algorithm with a time step Δ t = 0.01τ is used for the integration in eq and τ ∼ 2 ps is used for the simulation systems. , …”

“…To keep the rigidity of the whole nanoparticle, the relative positions of the contained subparticles are fixed. 27 To explore the influence of nanoparticle size on the controllable engulfing behavior, the nanoparticle diameter varies from 10σ to 30σ, and hence, the total number of contained subparticles varies as well. The composition details for the microgel and nanoparticle are listed in Table S1 of the Supporting Information.…”

“…Dimensionless variables are introduced to interpret the temperature effect. 19,27 Toward this end, the room temperature T = 300 K is used to scale the other temperatures, and thus the reduced temperature T* ranges from 0.927 to 1.110. 26,39 The simulation cell is a cubic box with length 250σ, and the periodic boundary condition is applied in all three dimensions.…”