A novel hybrid population balance—Brownian dynamics method for simulating the dynamics of polymer-bridged colloidal latex particle suspensions

Brownian Dynamics Simulations of Telechelic Polymers Transitioning between Hydrophobic Surfaces

“…6 These transition rates have since been used as approximate transition rates in the Population balance− Brownian dynamics model of polymer−colloid mixtures by Hajizadeh and coworkers. 7 While the rheological behavior of solutions of HEURs is relatively simple in that it is often dominated by a single relaxation time, the addition of colloidal particles to HEUR solutions results in significantly more complex rheology. 8,9 As in solutions of HEURs, the hydrophobic end-groups aggregate, not into micelles, but instead onto to the colloids' surfaces, forming coronas of hydrophobic loops coating the colloids.…”

“…Such a description is needed to understand the dynamics of polymer− colloid interactions as well as to inform coarse-grained modeling that might lead to an accurate theory of the rheology of suspensions of colloidal and telechelic polymers. 7 In this work, we use Brownian dynamics simulations to model HEUR polymers as bead-spring chains resolved at the level of a Kuhn step with excluded volume and study their transition times between two hydrophobic colloids approximated as flat surfaces. The study of transitions of chains between flat surfaces is a needed first step to determining transitions between curved spherical colloidal surfaces, which can be inferred from the flatsurface results by using the well-known Derjaguin approximation.…”

“…then presented a constitutive model for the dynamic behavior of these telechelic polymer networks, approximating bridge-to-loop and loop-to-bridge transition rates that quantitatively capture the shear-dependent behavior of HEUR solutions . These transition rates have since been used as approximate transition rates in the Population balance–Brownian dynamics model of polymer–colloid mixtures by Hajizadeh and coworkers …”

“…Thus, a comprehensive, accurate description of both bridge-to-loop and loop-to-bridge transition times of telechelic polymers between surfaces is still lacking. Such a description is needed to understand the dynamics of polymer–colloid interactions as well as to inform coarse-grained modeling that might lead to an accurate theory of the rheology of suspensions of colloidal and telechelic polymers …”

Nanocomposite tectons as unifying systems for nanoparticle assembly

“…The two most successful strategies for synthesizing crystalline arrays of nanoparticles 1 are DNA mediated assembly [2][3][4][5][6][7] and solvent evaporation (SE) of a stable nanoparticle suspension. [8][9][10][11] Although there are some commonalities, for example the binary superlattices (BNSLs) AlB 2 or bccAB 6 (also known as Cs 6 C 60 ) have been obtained from both strategies, 6,9,10 there are also some important differences: SE results are driven by van der Waals forces that gradually become attractive as solvent is evaporated, resulting in dry (solvent free) structures, 9 while DNA assembly is driven by supramolecular interactions such as hydrogen bonds and electric charges, leading to more open structures, with up to 90% of the lattice being filled with solvent (water). 4 It is therefore challenging to make connections between these two types of assembly for the purpose of developing more unifying principles in nanoparticle-based crystallization.…”