Molecular dynamics and thermal analysis study of anomalous thermodynamic behavior of poly (ether imide)/polycarbonate blends

Predicting the Solubility of the Anti-Cancer Agent Docetaxel in Small Molecule Excipients using Computational Methods

“…Recently, atomistic simulations were shown to provide an accurate prediction of the compatibility between polymer-small molecule (11)(12)(13)(14)(15) and polymer-polymer blends (16,17). In the area of drug formulation and delivery, computer simulation has mostly been employed to predict the rate of diffusion of a drug in a matrix as a means to elucidate the mechanism of drug release (14,18).…”

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

“…The interaction energies ε IJ of the different types of segments represent the pair-wise interactions of beads in the similar way that defined in the Flory-Huggins model [45]. ε IJ can be derived from numerous methods, such as atomistic simulation [45,46], empirical methods [47], and experimental data [48], of which the simplest approach is based on the regular solution theory and relates the FloryHuggins parameter χ to the component solubility parameter δ. The parameters can be considered to represent the nonideal interactions and the strength of repulsion interaction between different components is characterized by ε AB >0, in units of kilojoules per mole.…”

“…3 [46]. It is known that the interaction parameters are also composition-dependent for a poly(ethylene oxide-blockpropylene oxide) solution.…”

Analysis of the Miscibility of Polymer Blends Through Molecular Dynamics Simulations

“…This minimum length can be determined from the solubility parameter values calculated for chains of the pure polymers with different lengths. The molecular size at which the solubility parameter becomes nearly independent from the length and reaches a nearly constant value can be assumed to represent the real polymer chain (Zhang M. at al, 2003).…”