This study compares a site-binding model with an implicit salt solution treatment to an explicit bead-spring model to obtain titration curves of small weak polyelectrolytes. The implicit model accurately predicts ionization profiles in weak coupling (small Bjerrum lengths) but overestimates ionization correlations among acid groups in strong coupling regimes, revealing its limitations.

This paper investigates the dynamic deformation of supercritical CO₂ bubbles in PET microcellular foaming during continuous extrusion. Using FLUENT and UDF, it simulates bubble behavior under shear flow with VOF to track gas–liquid interfaces. Key findings include shear rate effects on bubble aspect ratio, rheological index influence on shape retention, and reduced surface tension impact in shear versus static fields.

Molecular Dynamics provides valuable insights into the interactions between solvents and solutes, enabling to effectively optimize solvent performance.

An efficient algorithm is introduced for computing single-chain partition functions in polymer field-theoretic simulations with nested, tree-like architectures. By leveraging structural redundancy, the approach significantly reduces computational cost, scaling linearly with the total length of unique segments in the chain. The method is validated using dendrimers and applied to predict phase behavior in graft copolymer solutions.

Three rows of plate baffles and plow-shaped baffles are employed to introduce chaos into the flow channel of a single screw extruder. Mixing is numerically characterized in terms of the evolution of tracer particles, Poincaré sections, shear rates, mixing index, distribution probability function of mixing index, and their integral functions.