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采用分子动力学方法模拟了电场驱动下纳米通道中NaCl水溶液的电渗输运特性,壁面为无电荷和带有负电荷两种情况,统计了速度、密度、黏度和热传导系数的分布规律。在壁面电荷作用下,Na~+被壁面吸附,Cl~-聚集在通道中央;Na~+与水分子朝电场负方向、Cl~-朝电场正方向运动;Na~+、Cl~-呈电渗流动,水分子则较为复杂,呈电渗流和被离子拖拽混杂流动;在壁面作用下,水分子和Na~+/Cl~-的有序度、系统的自扩散系数增大;热传导系数分布呈靠近壁面处大,主流区小的特点。
The electroosmotic transport characteristics of NaCl aqueous solution in nanochannels driven by electric field were simulated by molecular dynamics method. The distributions of velocity, density, viscosity and thermal conductivity were statistically analyzed. Under the action of wall charge, Na ~ + is adsorbed on the wall and Cl ~ - accumulates in the center of the channel; Na ~ + and water molecules move in the negative direction of the electric field and Cl ~ - move towards the positive direction of the electric field; Na ~ + and Cl ~ Seepage flow, water molecules are more complex, was electro-osmotic flow and ion drag mixed flow; in the wall, water molecules and Na ~ + / Cl ~ - degree of order, the system self-diffusion coefficient increases; thermal conductivity Distribution is close to the wall at the large, mainstream area features small.