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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 const
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