Molecular interaction parameters obtained from the PNIPA solution were used to directly predict the swelling-ratio curves for the NIPA gel.
The swelling equilibrium of crosslinked PNIPA gels was calculated using molecular interaction parameters obtained from lower critical solution temperature (LCST) transition behaviors of non-crosslinked PNIPA solutions.
Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, have been used for modeling and predicting the behavior of PET/PEN blends.
The unambiguous molecular parameters were obtained by GPC, LLS, 1H-NMR and UV Vis measurements.
The derivatization process is applied to the matrix and the molecular parameters are obtained by r.t.s.e.c.e.c
Three viscosity equations namely Eyring-UNIQUAC, Eyring-NRTL, and Eyring-Wilson equations are employed and extended to estimate the viscosity of ternary mixtures of IL with two molecular solvents using the interaction parameters obtained from their binary subsystems.
Even though the dependence of χ with composition and the prediction of miscibility is correct, both the solubility parameters and the interaction parameters obtained prove that molecular modelling tends to underestimate the strength of the interactions.
The thermodynamic parameters obtained at different temperatures and the molecular modeling results indicate that hydrophobic interaction was the dominant binding force and also suggest the formation of hydrogen bonds between patulin and HSA.
These time-series and the motion parameters obtained from motion correction were included as regressors.
Figure 3a demonstrates the 2θ max-dependence of the lattice parameters obtained by several criteria.
