Aggregation behaviors of thermo-responsive methylcellulose in water: A molecular dynamics simulation study

The aggregation behaviors of methylcellulose (MC) in aqueous solution were investigated using all-atom molecular dynamic simulations (MD). The interactions between MC chains and water molecules at different temperatures were investigated by a series of MD analyses, such as the solvent accessible surface area, number of hydrogen bonds, radial distribution functions and the interaction energies. Constant temperature simulations and heating simulations of MC aqueous solution were carried out in this work. In the simulations at three constant temperatures (25 °C, 50 °C and 75 °C), the aggregation behaviors of MC chains were affected by the temperature. In the heating simulation (25 °C ∼ 75 °C), temperature increases were accompanied by decreases in interactions between MC and water molecules, and by increases in interactions between MC chains, which led to the aggregation of MC chains. The degree of aggregation of MC chains increased with the rise of temperature.