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

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.

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.

Chebyshev series expansion enables the derivation of smooth reaction rate curves from noisy experimental data for use in differential methods of thermal analysis. A novel combined kinetic analysis has been developed using Chebyshev series expansion to accurately determine the kinetic parameters of condensed phase reactions without requiring knowledge of the reaction mechanism.

A centrifugal technique for separating molten polymer blends is investigated computationally. In a rotating cylinder, the components of mixtures of LDPE (Low-Density Poly(Ethylene)) and PET (Poly(Ethylene) Terephthalate) are separated due to centrifugal forces due to the different component densities. The computational modeling evaluates the feasibility of such a technique. The separation quality depending on material and operational parameters is quantified.