Conformational analysis and thermodynamics of hydration of polyethers in aqueous solutions
Methods: Computer simulation (Molecular Dynamics), Thermodynamic Integration
The polymer chains of PEO (polyethylene oxide [-О-СН2-CH2-]n) are flexible and water-soluble, which makes this material suitable for many biological and medical applications. The origin of high solubility of PEO in water remains still unclear. Interestingly, both “removal” and “addition” of one water-fearing methylene/methyl group from/to the monomeric unit of PEO gives two polymers with decreased water solubility (PMO, polymethylene oxide [-О-СН2-]n and PPO, polypropylene oxide [-ОCH(CH3)СН2-]n). The molecular modelling of hydration of these three polyether chains can answer this puzzling question and provide a tool for the design of novel materials, e.g. polyether-based di/tri-block copolymers for functional coatings and solubilisation agents.
The tasks of the project:
- All-atom simulation of aqueous phase (MD in LAMMPS-software);
- The hydration of isolated PMO, PEO, PPO oligomers (short chain) in water, the characterization of chain conformations;
- Thermodynamics of hydration (the free energy ΔG of hydration);
- The relationship between solubility and conformation;
- Structure of water shells around chains.
Key words: Linear polyethers, solubility, water-fearing properties, aqueous solution, conformation, free energy of hydration