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.

使用全原子分子动力学模拟（MD）研究了甲基纤维素（MC）在水溶液中的聚集行为。通过一系列的MD分析研究了MC链与水分子在不同温度下的相互作用，如溶剂可及的表面积，氢键数，径向分布函数和相互作用能。在这项工作中进行了MC水溶液的恒温模拟和加热模拟。在三个恒定温度（25°C，50°C和75°C）下的仿真中，MC链的聚集行为受温度影响。在加热模拟（25°C到75°C）中，温度升高伴随MC和水分子之间相互作用的减少以及MC链之间相互作用的增加，导致MC链的聚集。MC链的聚集度随着温度的升高而增加。