Kinetics, thermodynamics, and mechanisms of PMO interactions from computational molecular modeling

This is the authors' abstract. We don't add key points for this paper.

. Accurate interpretation of the viscosity vs. concentration data for concentrated PMO solutions must account for PMO dimer formation, as supported by the molecular dynamics simulations. Formation of higher-order PMO species was inferred from viscosity-concentration profiles based on models 1-4: for the 25-mer at concentrations above 160 mg/mL (dimerization) and 240 mg/mL (trimerization), and for the 30-mer above 190 mg/mL (dimerization) and 270 mg/mL (trimerization), respectively. The results provide atomic-level details on PMO structure, molecular properties, and interaction energies in concentrated environments, identifying weak preferential functional group interaction patterns that underlie thermodynamic stability.